paper/data/MAPI/HSE06_SoC/OUTCAR
vasp.5.4.1 24Jun15 (build Nov 25 2015 16:39:35) complex
executed on CrayXC-Intel date 2016.11.20 01:29:14
running on 768 total cores
distrk: each k-point on 24 cores, 32 groups
distr: one band on NCORES_PER_BAND= 1 cores, 24 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Pb_d 06Sep2000
POTCAR: PAW_PBE I 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You have enabled k-point parallelism (KPAR>1). |
| This developmental code was originally written by Paul Kent at ORNL, |
| and carefully double checked in Vienna. |
| GW as well as linear response parallelism added by Martijn Marsman |
| and Georg Kresse. |
| Carefully verify results versus KPAR=1. |
| Report problems to Paul Kent and Vienna. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
VRHFIN =N: s2p3
LEXCH = PE
EATOM = 264.5486 eV, 19.4438 Ry
TITEL = PAW_PBE N 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 14.001; ZVAL = 5.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.400; RWIGS = 0.741 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 627.112
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.514 radius for radial grids
RDEPT = 1.338 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -384.7179 2.0000
2 0 0.50 -18.5828 2.0000
2 1 0.50 -7.0898 3.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -18.5828119 23 1.200
0 -13.5018863 23 1.200
1 -7.0897853 23 1.500
1 9.5240782 23 1.500
2 -6.8029130 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Pb_d 06Sep2000
VRHFIN =Pb:
LEXCH = PE
EATOM = 1661.6185 eV, 122.1255 Ry
TITEL = PAW_PBE Pb_d 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 207.200; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 3.260; RWIGS = 1.725 wigner-seitz radius (au A)
ENMAX = 237.835; ENMIN = 178.376 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 391.914
DEXC = 0.000
RMAX = 2.565 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.643 radius for radial grids
RDEPT = 2.092 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -88091.8466 2.0000
2 0 0.50 -15753.4197 2.0000
2 1 1.50 -13508.1797 6.0000
3 0 0.50 -3781.7194 2.0000
3 1 1.50 -3138.2529 6.0000
3 2 2.50 -2483.2977 10.0000
4 0 0.50 -856.2895 2.0000
4 1 1.50 -645.4942 6.0000
4 2 2.50 -401.8768 10.0000
4 3 3.50 -132.9059 14.0000
5 0 0.50 -144.0950 2.0000
5 1 1.50 -85.7879 6.0000
5 2 2.50 -21.1769 10.0000
6 0 0.50 -12.0372 2.0000
6 1 1.50 -3.4971 2.0000
5 3 2.50 -2.7212 0.0000
Description
l E TYP RCUT TYP RCUT
2 -21.1768523 23 2.500
2 1.3605826 23 2.500
0 -12.0371562 23 2.500
0 13.6058260 23 2.500
1 -3.4971339 23 2.500
1 13.6058260 23 2.500
3 -1.3605826 7 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE I 08Apr2002
VRHFIN =I : s2p5
LEXCH = PE
EATOM = 315.8678 eV, 23.2156 Ry
TITEL = PAW_PBE I 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 126.904; ZVAL = 7.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.810; RWIGS = 1.487 wigner-seitz radius (au A)
ENMAX = 175.647; ENMIN = 131.735 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 370.139
DEXC = 0.000
RMAX = 2.359 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.392 radius for radial grids
RDEPT = 2.170 core radius for aug-charge
Atomic configuration
13 entries
n l j E occ.
1 0 0.50 -32976.3739 2.0000
2 0 0.50 -5094.5933 2.0000
2 1 1.50 -4572.0131 6.0000
3 0 0.50 -1028.2813 2.0000
3 1 1.50 -859.0250 6.0000
3 2 2.50 -605.7620 10.0000
4 0 0.50 -180.5540 2.0000
4 1 1.50 -127.5306 6.0000
4 2 2.50 -50.2720 10.0000
5 0 0.50 -17.4058 2.0000
5 1 0.50 -7.0851 5.0000
5 2 1.50 -7.0750 0.0000
4 3 2.50 -7.0750 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.4058016 23 2.300
0 -18.7663842 23 2.300
1 -7.0850686 23 2.300
1 -4.2150896 23 2.300
2 -7.0750295 23 2.300
3 -1.3605826 23 2.300
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0076 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0138 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE Pb_d 06Sep2000 :
energy of atom 4 EATOM=-1661.6185
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE I 08Apr2002 :
energy of atom 5 EATOM= -315.8678
kinetic energy error for atom= 0.0009 (will be added to EATOM!!)
POSCAR: MA-Pb-I (Github)
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.903 1.000 0.996- 3 1.10 5 1.10 4 1.10 2 1.48
2 0.137 1.000 0.025- 6 1.04 7 1.04 8 1.05 1 1.48
3 0.865 1.000 0.826- 1 1.10
4 0.838 0.144 0.072- 1 1.10
5 0.838 0.857 0.072- 1 1.10
6 0.208 0.134 0.958- 2 1.04
7 0.207 0.865 0.958- 2 1.04
8 0.182 0.000 0.185- 2 1.05
9 0.476 0.500 0.476- 12 3.07 10 3.15 11 3.15 11 3.15 10 3.18 12 3.23
10 0.427 0.500 0.973- 9 3.15 9 3.18
11 0.436 0.000 0.507- 9 3.15 9 3.15
12 0.963 0.500 0.448- 9 3.07 9 3.23
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
KPOINTS: Automatically generated mesh
k-points in reciprocal lattice
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect |
| to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
| |
-----------------------------------------------------------------------------
Subroutine IBZKPT_HF returns following result:
==============================================
Found 346 k-points in 1st BZ
the following 346 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.00462963 1 t-inv F
0.166667 0.000000 0.000000 0.00462963 2 t-inv F
0.333333 0.000000 0.000000 0.00462963 3 t-inv F
0.500000 0.000000 0.000000 0.00462963 4 t-inv F
-0.333333 0.000000 0.000000 0.00462963 5 t-inv F
-0.166667 0.000000 0.000000 0.00462963 6 t-inv F
0.000000 0.166667 0.000000 0.00462963 7 t-inv F
0.166667 0.166667 0.000000 0.00462963 8 t-inv F
0.333333 0.166667 0.000000 0.00462963 9 t-inv F
0.500000 0.166667 0.000000 0.00462963 10 t-inv F
-0.333333 0.166667 0.000000 0.00462963 11 t-inv F
-0.166667 0.166667 0.000000 0.00462963 12 t-inv F
0.000000 0.333333 0.000000 0.00462963 13 t-inv F
0.166667 0.333333 0.000000 0.00462963 14 t-inv F
0.333333 0.333333 0.000000 0.00462963 15 t-inv F
0.500000 0.333333 0.000000 0.00462963 16 t-inv F
-0.333333 0.333333 0.000000 0.00462963 17 t-inv F
-0.166667 0.333333 0.000000 0.00462963 18 t-inv F
0.000000 0.500000 0.000000 0.00462963 19 t-inv F
0.166667 0.500000 0.000000 0.00462963 20 t-inv F
0.333333 0.500000 0.000000 0.00462963 21 t-inv F
0.500000 0.500000 0.000000 0.00462963 22 t-inv F
-0.333333 0.500000 0.000000 0.00462963 23 t-inv F
-0.166667 0.500000 0.000000 0.00462963 24 t-inv F
0.000000 -0.333333 0.000000 0.00462963 25 t-inv F
0.166667 -0.333333 0.000000 0.00462963 26 t-inv F
0.333333 -0.333333 0.000000 0.00462963 27 t-inv F
0.500000 -0.333333 0.000000 0.00462963 28 t-inv F
-0.333333 -0.333333 0.000000 0.00462963 29 t-inv F
-0.166667 -0.333333 0.000000 0.00462963 30 t-inv F
0.000000 -0.166667 0.000000 0.00462963 31 t-inv F
0.166667 -0.166667 0.000000 0.00462963 32 t-inv F
0.333333 -0.166667 0.000000 0.00462963 33 t-inv F
0.500000 -0.166667 0.000000 0.00462963 34 t-inv F
-0.333333 -0.166667 0.000000 0.00462963 35 t-inv F
-0.166667 -0.166667 0.000000 0.00462963 36 t-inv F
0.000000 0.000000 0.166667 0.00462963 37 t-inv F
0.166667 0.000000 0.166667 0.00462963 38 t-inv F
0.333333 0.000000 0.166667 0.00462963 39 t-inv F
0.500000 0.000000 0.166667 0.00462963 40 t-inv F
-0.333333 0.000000 0.166667 0.00462963 41 t-inv F
-0.166667 0.000000 0.166667 0.00462963 42 t-inv F
0.000000 0.166667 0.166667 0.00462963 43 t-inv F
0.166667 0.166667 0.166667 0.00462963 44 t-inv F
0.333333 0.166667 0.166667 0.00462963 45 t-inv F
0.500000 0.166667 0.166667 0.00462963 46 t-inv F
-0.333333 0.166667 0.166667 0.00462963 47 t-inv F
-0.166667 0.166667 0.166667 0.00462963 48 t-inv F
0.000000 0.333333 0.166667 0.00462963 49 t-inv F
0.166667 0.333333 0.166667 0.00462963 50 t-inv F
0.333333 0.333333 0.166667 0.00462963 51 t-inv F
0.500000 0.333333 0.166667 0.00462963 52 t-inv F
-0.333333 0.333333 0.166667 0.00462963 53 t-inv F
-0.166667 0.333333 0.166667 0.00462963 54 t-inv F
0.000000 0.500000 0.166667 0.00462963 55 t-inv F
0.166667 0.500000 0.166667 0.00462963 56 t-inv F
0.333333 0.500000 0.166667 0.00462963 57 t-inv F
0.500000 0.500000 0.166667 0.00462963 58 t-inv F
-0.333333 0.500000 0.166667 0.00462963 59 t-inv F
-0.166667 0.500000 0.166667 0.00462963 60 t-inv F
0.000000 -0.333333 0.166667 0.00462963 61 t-inv F
0.166667 -0.333333 0.166667 0.00462963 62 t-inv F
0.333333 -0.333333 0.166667 0.00462963 63 t-inv F
0.500000 -0.333333 0.166667 0.00462963 64 t-inv F
-0.333333 -0.333333 0.166667 0.00462963 65 t-inv F
-0.166667 -0.333333 0.166667 0.00462963 66 t-inv F
0.000000 -0.166667 0.166667 0.00462963 67 t-inv F
0.166667 -0.166667 0.166667 0.00462963 68 t-inv F
0.333333 -0.166667 0.166667 0.00462963 69 t-inv F
0.500000 -0.166667 0.166667 0.00462963 70 t-inv F
-0.333333 -0.166667 0.166667 0.00462963 71 t-inv F
-0.166667 -0.166667 0.166667 0.00462963 72 t-inv F
0.000000 0.000000 0.333333 0.00462963 73 t-inv F
0.166667 0.000000 0.333333 0.00462963 74 t-inv F
0.333333 0.000000 0.333333 0.00462963 75 t-inv F
0.500000 0.000000 0.333333 0.00462963 76 t-inv F
-0.333333 0.000000 0.333333 0.00462963 77 t-inv F
-0.166667 0.000000 0.333333 0.00462963 78 t-inv F
0.000000 0.166667 0.333333 0.00462963 79 t-inv F
0.166667 0.166667 0.333333 0.00462963 80 t-inv F
0.333333 0.166667 0.333333 0.00462963 81 t-inv F
0.500000 0.166667 0.333333 0.00462963 82 t-inv F
-0.333333 0.166667 0.333333 0.00462963 83 t-inv F
-0.166667 0.166667 0.333333 0.00462963 84 t-inv F
0.000000 0.333333 0.333333 0.00462963 85 t-inv F
0.166667 0.333333 0.333333 0.00462963 86 t-inv F
0.333333 0.333333 0.333333 0.00462963 87 t-inv F
0.500000 0.333333 0.333333 0.00462963 88 t-inv F
-0.333333 0.333333 0.333333 0.00462963 89 t-inv F
-0.166667 0.333333 0.333333 0.00462963 90 t-inv F
0.000000 0.500000 0.333333 0.00462963 91 t-inv F
0.166667 0.500000 0.333333 0.00462963 92 t-inv F
0.333333 0.500000 0.333333 0.00462963 93 t-inv F
0.500000 0.500000 0.333333 0.00462963 94 t-inv F
-0.333333 0.500000 0.333333 0.00462963 95 t-inv F
-0.166667 0.500000 0.333333 0.00462963 96 t-inv F
0.000000 -0.333333 0.333333 0.00462963 97 t-inv F
0.166667 -0.333333 0.333333 0.00462963 98 t-inv F
0.333333 -0.333333 0.333333 0.00462963 99 t-inv F
0.500000 -0.333333 0.333333 0.00462963 100 t-inv F
-0.333333 -0.333333 0.333333 0.00462963 101 t-inv F
-0.166667 -0.333333 0.333333 0.00462963 102 t-inv F
0.000000 -0.166667 0.333333 0.00462963 103 t-inv F
0.166667 -0.166667 0.333333 0.00462963 104 t-inv F
0.333333 -0.166667 0.333333 0.00462963 105 t-inv F
0.500000 -0.166667 0.333333 0.00462963 106 t-inv F
-0.333333 -0.166667 0.333333 0.00462963 107 t-inv F
-0.166667 -0.166667 0.333333 0.00462963 108 t-inv F
0.000000 0.000000 0.500000 0.00462963 109 t-inv F
0.166667 0.000000 0.500000 0.00462963 110 t-inv F
0.333333 0.000000 0.500000 0.00462963 111 t-inv F
0.500000 0.000000 0.500000 0.00462963 112 t-inv F
-0.333333 0.000000 0.500000 0.00462963 113 t-inv F
-0.166667 0.000000 0.500000 0.00462963 114 t-inv F
0.000000 0.166667 0.500000 0.00462963 115 t-inv F
0.166667 0.166667 0.500000 0.00462963 116 t-inv F
0.333333 0.166667 0.500000 0.00462963 117 t-inv F
0.500000 0.166667 0.500000 0.00462963 118 t-inv F
-0.333333 0.166667 0.500000 0.00462963 119 t-inv F
-0.166667 0.166667 0.500000 0.00462963 120 t-inv F
0.000000 0.333333 0.500000 0.00462963 121 t-inv F
0.166667 0.333333 0.500000 0.00462963 122 t-inv F
0.333333 0.333333 0.500000 0.00462963 123 t-inv F
0.500000 0.333333 0.500000 0.00462963 124 t-inv F
-0.333333 0.333333 0.500000 0.00462963 125 t-inv F
-0.166667 0.333333 0.500000 0.00462963 126 t-inv F
0.000000 0.500000 0.500000 0.00462963 127 t-inv F
0.166667 0.500000 0.500000 0.00462963 128 t-inv F
0.333333 0.500000 0.500000 0.00462963 129 t-inv F
0.500000 0.500000 0.500000 0.00462963 130 t-inv F
-0.333333 0.500000 0.500000 0.00462963 131 t-inv F
-0.166667 0.500000 0.500000 0.00462963 132 t-inv F
0.000000 -0.333333 0.500000 0.00462963 133 t-inv F
0.166667 -0.333333 0.500000 0.00462963 134 t-inv F
0.333333 -0.333333 0.500000 0.00462963 135 t-inv F
0.500000 -0.333333 0.500000 0.00462963 136 t-inv F
-0.333333 -0.333333 0.500000 0.00462963 137 t-inv F
-0.166667 -0.333333 0.500000 0.00462963 138 t-inv F
0.000000 -0.166667 0.500000 0.00462963 139 t-inv F
0.166667 -0.166667 0.500000 0.00462963 140 t-inv F
0.333333 -0.166667 0.500000 0.00462963 141 t-inv F
0.500000 -0.166667 0.500000 0.00462963 142 t-inv F
-0.333333 -0.166667 0.500000 0.00462963 143 t-inv F
-0.166667 -0.166667 0.500000 0.00462963 144 t-inv F
0.000000 0.000000 -0.333333 0.00462963 145 t-inv F
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0.333333 0.000000 -0.333333 0.00462963 147 t-inv F
0.500000 0.000000 -0.333333 0.00462963 148 t-inv F
-0.333333 0.000000 -0.333333 0.00462963 149 t-inv F
-0.166667 0.000000 -0.333333 0.00462963 150 t-inv F
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0.166667 0.166667 -0.333333 0.00462963 152 t-inv F
0.333333 0.166667 -0.333333 0.00462963 153 t-inv F
0.500000 0.166667 -0.333333 0.00462963 154 t-inv F
-0.333333 0.166667 -0.333333 0.00462963 155 t-inv F
-0.166667 0.166667 -0.333333 0.00462963 156 t-inv F
0.000000 0.333333 -0.333333 0.00462963 157 t-inv F
0.166667 0.333333 -0.333333 0.00462963 158 t-inv F
0.333333 0.333333 -0.333333 0.00462963 159 t-inv F
0.500000 0.333333 -0.333333 0.00462963 160 t-inv F
-0.333333 0.333333 -0.333333 0.00462963 161 t-inv F
-0.166667 0.333333 -0.333333 0.00462963 162 t-inv F
0.000000 0.500000 -0.333333 0.00462963 163 t-inv F
0.166667 0.500000 -0.333333 0.00462963 164 t-inv F
0.333333 0.500000 -0.333333 0.00462963 165 t-inv F
0.500000 0.500000 -0.333333 0.00462963 166 t-inv F
-0.333333 0.500000 -0.333333 0.00462963 167 t-inv F
-0.166667 0.500000 -0.333333 0.00462963 168 t-inv F
0.000000 -0.333333 -0.333333 0.00462963 169 t-inv F
0.166667 -0.333333 -0.333333 0.00462963 170 t-inv F
0.333333 -0.333333 -0.333333 0.00462963 171 t-inv F
0.500000 -0.333333 -0.333333 0.00462963 172 t-inv F
-0.333333 -0.333333 -0.333333 0.00462963 173 t-inv F
-0.166667 -0.333333 -0.333333 0.00462963 174 t-inv F
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0.166667 -0.166667 -0.333333 0.00462963 176 t-inv F
0.333333 -0.166667 -0.333333 0.00462963 177 t-inv F
0.500000 -0.166667 -0.333333 0.00462963 178 t-inv F
-0.333333 -0.166667 -0.333333 0.00462963 179 t-inv F
-0.166667 -0.166667 -0.333333 0.00462963 180 t-inv F
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0.333333 0.000000 -0.166667 0.00462963 183 t-inv F
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-0.333333 0.000000 -0.166667 0.00462963 185 t-inv F
-0.166667 0.000000 -0.166667 0.00462963 186 t-inv F
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0.166667 0.166667 -0.166667 0.00462963 188 t-inv F
0.333333 0.166667 -0.166667 0.00462963 189 t-inv F
0.500000 0.166667 -0.166667 0.00462963 190 t-inv F
-0.333333 0.166667 -0.166667 0.00462963 191 t-inv F
-0.166667 0.166667 -0.166667 0.00462963 192 t-inv F
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0.333333 0.333333 -0.166667 0.00462963 195 t-inv F
0.500000 0.333333 -0.166667 0.00462963 196 t-inv F
-0.333333 0.333333 -0.166667 0.00462963 197 t-inv F
-0.166667 0.333333 -0.166667 0.00462963 198 t-inv F
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0.166667 0.500000 -0.166667 0.00462963 200 t-inv F
0.333333 0.500000 -0.166667 0.00462963 201 t-inv F
0.500000 0.500000 -0.166667 0.00462963 202 t-inv F
-0.333333 0.500000 -0.166667 0.00462963 203 t-inv F
-0.166667 0.500000 -0.166667 0.00462963 204 t-inv F
0.000000 -0.333333 -0.166667 0.00462963 205 t-inv F
0.166667 -0.333333 -0.166667 0.00462963 206 t-inv F
0.333333 -0.333333 -0.166667 0.00462963 207 t-inv F
0.500000 -0.333333 -0.166667 0.00462963 208 t-inv F
-0.333333 -0.333333 -0.166667 0.00462963 209 t-inv F
-0.166667 -0.333333 -0.166667 0.00462963 210 t-inv F
0.000000 -0.166667 -0.166667 0.00462963 211 t-inv F
0.166667 -0.166667 -0.166667 0.00462963 212 t-inv F
0.333333 -0.166667 -0.166667 0.00462963 213 t-inv F
0.500000 -0.166667 -0.166667 0.00462963 214 t-inv F
-0.333333 -0.166667 -0.166667 0.00462963 215 t-inv F
-0.166667 -0.166667 -0.166667 0.00462963 216 t-inv F
0.000000 0.000000 0.000000 0.00000000 217 t-inv F
0.011364 0.011364 0.011364 0.00000000 218 t-inv F
0.022727 0.022727 0.022727 0.00000000 219 t-inv F
0.034091 0.034091 0.034091 0.00000000 220 t-inv F
0.045455 0.045455 0.045455 0.00000000 221 t-inv F
0.056818 0.056818 0.056818 0.00000000 222 t-inv F
0.068182 0.068182 0.068182 0.00000000 223 t-inv F
0.079545 0.079545 0.079545 0.00000000 224 t-inv F
0.090909 0.090909 0.090909 0.00000000 225 t-inv F
0.102273 0.102273 0.102273 0.00000000 226 t-inv F
0.113636 0.113636 0.113636 0.00000000 227 t-inv F
0.125000 0.125000 0.125000 0.00000000 228 t-inv F
0.136364 0.136364 0.136364 0.00000000 229 t-inv F
0.147727 0.147727 0.147727 0.00000000 230 t-inv F
0.159091 0.159091 0.159091 0.00000000 231 t-inv F
0.170455 0.170455 0.170455 0.00000000 232 t-inv F
0.181818 0.181818 0.181818 0.00000000 233 t-inv F
0.193182 0.193182 0.193182 0.00000000 234 t-inv F
0.204545 0.204545 0.204545 0.00000000 235 t-inv F
0.215909 0.215909 0.215909 0.00000000 236 t-inv F
0.227273 0.227273 0.227273 0.00000000 237 t-inv F
0.238636 0.238636 0.238636 0.00000000 238 t-inv F
0.250000 0.250000 0.250000 0.00000000 239 t-inv F
0.261364 0.261364 0.261364 0.00000000 240 t-inv F
0.272727 0.272727 0.272727 0.00000000 241 t-inv F
0.284091 0.284091 0.284091 0.00000000 242 t-inv F
0.295455 0.295455 0.295455 0.00000000 243 t-inv F
0.306818 0.306818 0.306818 0.00000000 244 t-inv F
0.318182 0.318182 0.318182 0.00000000 245 t-inv F
0.329545 0.329545 0.329545 0.00000000 246 t-inv F
0.340909 0.340909 0.340909 0.00000000 247 t-inv F
0.352273 0.352273 0.352273 0.00000000 248 t-inv F
0.363636 0.363636 0.363636 0.00000000 249 t-inv F
0.375000 0.375000 0.375000 0.00000000 250 t-inv F
0.386364 0.386364 0.386364 0.00000000 251 t-inv F
0.397727 0.397727 0.397727 0.00000000 252 t-inv F
0.409091 0.409091 0.409091 0.00000000 253 t-inv F
0.420455 0.420455 0.420455 0.00000000 254 t-inv F
0.431818 0.431818 0.431818 0.00000000 255 t-inv F
0.443182 0.443182 0.443182 0.00000000 256 t-inv F
0.454545 0.454545 0.454545 0.00000000 257 t-inv F
0.465909 0.465909 0.465909 0.00000000 258 t-inv F
0.477273 0.477273 0.477273 0.00000000 259 t-inv F
0.488636 0.488636 0.488636 0.00000000 260 t-inv F
0.500000 0.500000 0.500000 0.00000000 261 t-inv F
0.485714 0.500000 0.485714 0.00000000 262 t-inv F
0.471429 0.500000 0.471429 0.00000000 263 t-inv F
0.457143 0.500000 0.457143 0.00000000 264 t-inv F
0.442857 0.500000 0.442857 0.00000000 265 t-inv F
0.428571 0.500000 0.428571 0.00000000 266 t-inv F
0.414286 0.500000 0.414286 0.00000000 267 t-inv F
0.400000 0.500000 0.400000 0.00000000 268 t-inv F
0.385714 0.500000 0.385714 0.00000000 269 t-inv F
0.371429 0.500000 0.371429 0.00000000 270 t-inv F
0.357143 0.500000 0.357143 0.00000000 271 t-inv F
0.342857 0.500000 0.342857 0.00000000 272 t-inv F
0.328571 0.500000 0.328571 0.00000000 273 t-inv F
0.314286 0.500000 0.314286 0.00000000 274 t-inv F
0.300000 0.500000 0.300000 0.00000000 275 t-inv F
0.285714 0.500000 0.285714 0.00000000 276 t-inv F
0.271429 0.500000 0.271429 0.00000000 277 t-inv F
0.257143 0.500000 0.257143 0.00000000 278 t-inv F
0.242857 0.500000 0.242857 0.00000000 279 t-inv F
0.228571 0.500000 0.228571 0.00000000 280 t-inv F
0.214286 0.500000 0.214286 0.00000000 281 t-inv F
0.200000 0.500000 0.200000 0.00000000 282 t-inv F
0.185714 0.500000 0.185714 0.00000000 283 t-inv F
0.171429 0.500000 0.171429 0.00000000 284 t-inv F
0.157143 0.500000 0.157143 0.00000000 285 t-inv F
0.142857 0.500000 0.142857 0.00000000 286 t-inv F
0.128571 0.500000 0.128571 0.00000000 287 t-inv F
0.114286 0.500000 0.114286 0.00000000 288 t-inv F
0.100000 0.500000 0.100000 0.00000000 289 t-inv F
0.085714 0.500000 0.085714 0.00000000 290 t-inv F
0.071429 0.500000 0.071429 0.00000000 291 t-inv F
0.057143 0.500000 0.057143 0.00000000 292 t-inv F
0.042857 0.500000 0.042857 0.00000000 293 t-inv F
0.028571 0.500000 0.028571 0.00000000 294 t-inv F
0.014286 0.500000 0.014286 0.00000000 295 t-inv F
0.000000 0.500000 0.000000 0.00000000 296 t-inv F
0.020000 0.500000 0.000000 0.00000000 297 t-inv F
0.040000 0.500000 0.000000 0.00000000 298 t-inv F
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0.080000 0.500000 0.000000 0.00000000 300 t-inv F
0.100000 0.500000 0.000000 0.00000000 301 t-inv F
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0.140000 0.500000 0.000000 0.00000000 303 t-inv F
0.160000 0.500000 0.000000 0.00000000 304 t-inv F
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0.200000 0.500000 0.000000 0.00000000 306 t-inv F
0.220000 0.500000 0.000000 0.00000000 307 t-inv F
0.240000 0.500000 0.000000 0.00000000 308 t-inv F
0.260000 0.500000 0.000000 0.00000000 309 t-inv F
0.280000 0.500000 0.000000 0.00000000 310 t-inv F
0.300000 0.500000 0.000000 0.00000000 311 t-inv F
0.320000 0.500000 0.000000 0.00000000 312 t-inv F
0.340000 0.500000 0.000000 0.00000000 313 t-inv F
0.360000 0.500000 0.000000 0.00000000 314 t-inv F
0.380000 0.500000 0.000000 0.00000000 315 t-inv F
0.400000 0.500000 0.000000 0.00000000 316 t-inv F
0.420000 0.500000 0.000000 0.00000000 317 t-inv F
0.440000 0.500000 0.000000 0.00000000 318 t-inv F
0.460000 0.500000 0.000000 0.00000000 319 t-inv F
0.480000 0.500000 0.000000 0.00000000 320 t-inv F
0.500000 0.500000 0.000000 0.00000000 321 t-inv F
0.500000 0.500000 0.020000 0.00000000 322 t-inv F
0.500000 0.500000 0.040000 0.00000000 323 t-inv F
0.500000 0.500000 0.060000 0.00000000 324 t-inv F
0.500000 0.500000 0.080000 0.00000000 325 t-inv F
0.500000 0.500000 0.100000 0.00000000 326 t-inv F
0.500000 0.500000 0.120000 0.00000000 327 t-inv F
0.500000 0.500000 0.140000 0.00000000 328 t-inv F
0.500000 0.500000 0.160000 0.00000000 329 t-inv F
0.500000 0.500000 0.180000 0.00000000 330 t-inv F
0.500000 0.500000 0.200000 0.00000000 331 t-inv F
0.500000 0.500000 0.220000 0.00000000 332 t-inv F
0.500000 0.500000 0.240000 0.00000000 333 t-inv F
0.500000 0.500000 0.260000 0.00000000 334 t-inv F
0.500000 0.500000 0.280000 0.00000000 335 t-inv F
0.500000 0.500000 0.300000 0.00000000 336 t-inv F
0.500000 0.500000 0.320000 0.00000000 337 t-inv F
0.500000 0.500000 0.340000 0.00000000 338 t-inv F
0.500000 0.500000 0.360000 0.00000000 339 t-inv F
0.500000 0.500000 0.380000 0.00000000 340 t-inv F
0.500000 0.500000 0.400000 0.00000000 341 t-inv F
0.500000 0.500000 0.420000 0.00000000 342 t-inv F
0.500000 0.500000 0.440000 0.00000000 343 t-inv F
0.500000 0.500000 0.460000 0.00000000 344 t-inv F
0.500000 0.500000 0.480000 0.00000000 345 t-inv F
0.500000 0.500000 0.500000 0.00000000 346 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 346 k-points in BZ NKDIM = 346 number of bands NBANDS= 96
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 110592
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25940
dimension x,y,z NGX = 48 NGY = 48 NGZ = 48
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 96
support grid NGXF= 96 NGYF= 96 NGZF= 96
ions per type = 1 1 6 1 3
NGX,Y,Z is equivalent to a cutoff of 12.69, 12.72, 12.67 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.37, 25.44, 25.34 a.u.
I would recommend the setting:
dimension x,y,z NGX = 46 NGY = 46 NGZ = 46
SYSTEM = Hybrid self-consistent (band structure)
POSCAR = MA-Pb-I (Github)
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = T non collinear calculations
LSORBIT = T spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 11.47 11.44 11.48*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 5; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.5E-02 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.904E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 1.00207.20126.90
Ionic Valenz
ZVAL = 4.00 5.00 1.00 14.00 7.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00 -1.00 -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 58 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.26E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.71 139.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.959306 1.812825 12.520994 0.920267
Thomas-Fermi vector in A = 2.088490
Write flags
LWAVE = T write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT)
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Core level calculations are selected ICORELEVEL = 1
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=fast Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2070 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2070 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = 0.100 relaxation time in fs
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non collinear spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
preconditioned conjugated gradient
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 71
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.01
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 248.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.47999999 0.50000000 0.00000000 0.000
0.50000000 0.50000000 0.00000000 0.000
0.50000000 0.50000000 0.02000000 0.000
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0.50000000 0.50000000 0.28000000 0.000
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0.50000000 0.50000000 0.50000000 0.000
position of ions in fractional coordinates (direct lattice)
0.90278000 0.99996299 0.99633503
0.13658300 0.99982703 0.02487800
0.86450797 0.99971300 0.82573497
0.83779401 0.14375700 0.07192800
0.83758902 0.85651600 0.07238300
0.20758800 0.13427401 0.95813400
0.20739301 0.86506301 0.95849699
0.18201301 0.00000300 0.18535300
0.47617099 0.50003099 0.47564700
0.42680299 0.49988300 0.97260898
0.43586001 0.00004500 0.50654203
0.96289802 0.50022697 0.44774699
position of ions in cartesian coordinates (Angst):
5.63915012 6.27350457 6.27383704
0.85821431 6.27280098 0.15665466
5.40518177 6.27196244 5.19958297
5.26698290 0.90190455 0.45292452
5.26573087 5.37367608 0.45578961
1.26775705 0.84227299 6.03328837
1.26657288 5.42716279 6.03557410
1.13753116 -0.00000968 1.16715207
2.97634380 3.13706631 2.99510876
2.64609990 3.13606136 6.12443614
2.72151852 0.00020442 3.18965211
6.03902202 3.13830016 2.81942477
Euler angles ALPHA= 0.0000000 BETA= 0.0000000
transformation matrix from SAXIS to cartesian coordinates
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
transformation matrix from cartesian coordinates to SAXIS
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 12658
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 12656
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 12660
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 12684
k-point 5 : -0.3333 0.0000 0.0000 plane waves: 12660
k-point 6 : -0.1667 0.0000 0.0000 plane waves: 12656
k-point 7 : 0.0000 0.1667 0.0000 plane waves: 12656
k-point 8 : 0.1667 0.1667 0.0000 plane waves: 12634
k-point 9 : 0.3333 0.1667 0.0000 plane waves: 12630
k-point 10 : 0.5000 0.1667 0.0000 plane waves: 12628
k-point 11 : -0.3333 0.1667 0.0000 plane waves: 12630
k-point 12 : -0.1667 0.1667 0.0000 plane waves: 12634
k-point 13 : 0.0000 0.3333 0.0000 plane waves: 12654
k-point 14 : 0.1667 0.3333 0.0000 plane waves: 12630
k-point 15 : 0.3333 0.3333 0.0000 plane waves: 12602
k-point 16 : 0.5000 0.3333 0.0000 plane waves: 12596
k-point 17 : -0.3333 0.3333 0.0000 plane waves: 12602
k-point 18 : -0.1667 0.3333 0.0000 plane waves: 12630
k-point 19 : 0.0000 0.5000 0.0000 plane waves: 12716
k-point 20 : 0.1667 0.5000 0.0000 plane waves: 12632
k-point 21 : 0.3333 0.5000 0.0000 plane waves: 12596
k-point 22 : 0.5000 0.5000 0.0000 plane waves: 12544
k-point 23 : -0.3333 0.5000 0.0000 plane waves: 12596
k-point 24 : -0.1667 0.5000 0.0000 plane waves: 12632
k-point 25 : 0.0000-0.3333 0.0000 plane waves: 12654
k-point 26 : 0.1667-0.3333 0.0000 plane waves: 12630
k-point 27 : 0.3333-0.3333 0.0000 plane waves: 12602
k-point 28 : 0.5000-0.3333 0.0000 plane waves: 12596
k-point 29 : -0.3333-0.3333 0.0000 plane waves: 12602
k-point 30 : -0.1667-0.3333 0.0000 plane waves: 12630
k-point 31 : 0.0000-0.1667 0.0000 plane waves: 12656
k-point 32 : 0.1667-0.1667 0.0000 plane waves: 12634
k-point 33 : 0.3333-0.1667 0.0000 plane waves: 12630
k-point 34 : 0.5000-0.1667 0.0000 plane waves: 12628
k-point 35 : -0.3333-0.1667 0.0000 plane waves: 12630
k-point 36 : -0.1667-0.1667 0.0000 plane waves: 12634
k-point 37 : 0.0000 0.0000 0.1667 plane waves: 12652
k-point 38 : 0.1667 0.0000 0.1667 plane waves: 12636
k-point 39 : 0.3333 0.0000 0.1667 plane waves: 12640
k-point 40 : 0.5000 0.0000 0.1667 plane waves: 12632
k-point 41 : -0.3333 0.0000 0.1667 plane waves: 12622
k-point 42 : -0.1667 0.0000 0.1667 plane waves: 12616
k-point 43 : 0.0000 0.1667 0.1667 plane waves: 12630
k-point 44 : 0.1667 0.1667 0.1667 plane waves: 12642
k-point 45 : 0.3333 0.1667 0.1667 plane waves: 12636
k-point 46 : 0.5000 0.1667 0.1667 plane waves: 12600
k-point 47 : -0.3333 0.1667 0.1667 plane waves: 12634
k-point 48 : -0.1667 0.1667 0.1667 plane waves: 12662
k-point 49 : 0.0000 0.3333 0.1667 plane waves: 12630
k-point 50 : 0.1667 0.3333 0.1667 plane waves: 12622
k-point 51 : 0.3333 0.3333 0.1667 plane waves: 12608
k-point 52 : 0.5000 0.3333 0.1667 plane waves: 12608
k-point 53 : -0.3333 0.3333 0.1667 plane waves: 12614
k-point 54 : -0.1667 0.3333 0.1667 plane waves: 12622
k-point 55 : 0.0000 0.5000 0.1667 plane waves: 12616
k-point 56 : 0.1667 0.5000 0.1667 plane waves: 12610
k-point 57 : 0.3333 0.5000 0.1667 plane waves: 12632
k-point 58 : 0.5000 0.5000 0.1667 plane waves: 12600
k-point 59 : -0.3333 0.5000 0.1667 plane waves: 12594
k-point 60 : -0.1667 0.5000 0.1667 plane waves: 12612
k-point 61 : 0.0000-0.3333 0.1667 plane waves: 12630
k-point 62 : 0.1667-0.3333 0.1667 plane waves: 12622
k-point 63 : 0.3333-0.3333 0.1667 plane waves: 12608
k-point 64 : 0.5000-0.3333 0.1667 plane waves: 12608
k-point 65 : -0.3333-0.3333 0.1667 plane waves: 12612
k-point 66 : -0.1667-0.3333 0.1667 plane waves: 12622
k-point 67 : 0.0000-0.1667 0.1667 plane waves: 12628
k-point 68 : 0.1667-0.1667 0.1667 plane waves: 12642
k-point 69 : 0.3333-0.1667 0.1667 plane waves: 12636
k-point 70 : 0.5000-0.1667 0.1667 plane waves: 12600
k-point 71 : -0.3333-0.1667 0.1667 plane waves: 12634
k-point 72 : -0.1667-0.1667 0.1667 plane waves: 12662
k-point 73 : 0.0000 0.0000 0.3333 plane waves: 12646
k-point 74 : 0.1667 0.0000 0.3333 plane waves: 12638
k-point 75 : 0.3333 0.0000 0.3333 plane waves: 12600
k-point 76 : 0.5000 0.0000 0.3333 plane waves: 12602
k-point 77 : -0.3333 0.0000 0.3333 plane waves: 12612
k-point 78 : -0.1667 0.0000 0.3333 plane waves: 12620
k-point 79 : 0.0000 0.1667 0.3333 plane waves: 12626
k-point 80 : 0.1667 0.1667 0.3333 plane waves: 12640
k-point 81 : 0.3333 0.1667 0.3333 plane waves: 12618
k-point 82 : 0.5000 0.1667 0.3333 plane waves: 12614
k-point 83 : -0.3333 0.1667 0.3333 plane waves: 12606
k-point 84 : -0.1667 0.1667 0.3333 plane waves: 12644
k-point 85 : 0.0000 0.3333 0.3333 plane waves: 12602
k-point 86 : 0.1667 0.3333 0.3333 plane waves: 12610
k-point 87 : 0.3333 0.3333 0.3333 plane waves: 12632
k-point 88 : 0.5000 0.3333 0.3333 plane waves: 12592
k-point 89 : -0.3333 0.3333 0.3333 plane waves: 12594
k-point 90 : -0.1667 0.3333 0.3333 plane waves: 12596
k-point 91 : 0.0000 0.5000 0.3333 plane waves: 12596
k-point 92 : 0.1667 0.5000 0.3333 plane waves: 12636
k-point 93 : 0.3333 0.5000 0.3333 plane waves: 12600
k-point 94 : 0.5000 0.5000 0.3333 plane waves: 12556
k-point 95 : -0.3333 0.5000 0.3333 plane waves: 12596
k-point 96 : -0.1667 0.5000 0.3333 plane waves: 12600
k-point 97 : 0.0000-0.3333 0.3333 plane waves: 12602
k-point 98 : 0.1667-0.3333 0.3333 plane waves: 12610
k-point 99 : 0.3333-0.3333 0.3333 plane waves: 12632
k-point ** : 0.5000-0.3333 0.3333 plane waves: 12592
k-point ** : -0.3333-0.3333 0.3333 plane waves: 12594
k-point ** : -0.1667-0.3333 0.3333 plane waves: 12598
k-point ** : 0.0000-0.1667 0.3333 plane waves: 12626
k-point ** : 0.1667-0.1667 0.3333 plane waves: 12640
k-point ** : 0.3333-0.1667 0.3333 plane waves: 12618
k-point ** : 0.5000-0.1667 0.3333 plane waves: 12614
k-point ** : -0.3333-0.1667 0.3333 plane waves: 12606
k-point ** : -0.1667-0.1667 0.3333 plane waves: 12642
k-point ** : 0.0000 0.0000 0.5000 plane waves: 12668
k-point ** : 0.1667 0.0000 0.5000 plane waves: 12624
k-point ** : 0.3333 0.0000 0.5000 plane waves: 12596
k-point ** : 0.5000 0.0000 0.5000 plane waves: 12544
k-point ** : -0.3333 0.0000 0.5000 plane waves: 12596
k-point ** : -0.1667 0.0000 0.5000 plane waves: 12624
k-point ** : 0.0000 0.1667 0.5000 plane waves: 12620
k-point ** : 0.1667 0.1667 0.5000 plane waves: 12612
k-point ** : 0.3333 0.1667 0.5000 plane waves: 12604
k-point ** : 0.5000 0.1667 0.5000 plane waves: 12608
k-point ** : -0.3333 0.1667 0.5000 plane waves: 12604
k-point ** : -0.1667 0.1667 0.5000 plane waves: 12610
k-point ** : 0.0000 0.3333 0.5000 plane waves: 12596
k-point ** : 0.1667 0.3333 0.5000 plane waves: 12608
k-point ** : 0.3333 0.3333 0.5000 plane waves: 12582
k-point ** : 0.5000 0.3333 0.5000 plane waves: 12540
k-point ** : -0.3333 0.3333 0.5000 plane waves: 12586
k-point ** : -0.1667 0.3333 0.5000 plane waves: 12608
k-point ** : 0.0000 0.5000 0.5000 plane waves: 12552
k-point ** : 0.1667 0.5000 0.5000 plane waves: 12600
k-point ** : 0.3333 0.5000 0.5000 plane waves: 12564
k-point ** : 0.5000 0.5000 0.5000 plane waves: 12544
k-point ** : -0.3333 0.5000 0.5000 plane waves: 12564
k-point ** : -0.1667 0.5000 0.5000 plane waves: 12600
k-point ** : 0.0000-0.3333 0.5000 plane waves: 12596
k-point ** : 0.1667-0.3333 0.5000 plane waves: 12608
k-point ** : 0.3333-0.3333 0.5000 plane waves: 12586
k-point ** : 0.5000-0.3333 0.5000 plane waves: 12540
k-point ** : -0.3333-0.3333 0.5000 plane waves: 12582
k-point ** : -0.1667-0.3333 0.5000 plane waves: 12608
k-point ** : 0.0000-0.1667 0.5000 plane waves: 12620
k-point ** : 0.1667-0.1667 0.5000 plane waves: 12610
k-point ** : 0.3333-0.1667 0.5000 plane waves: 12604
k-point ** : 0.5000-0.1667 0.5000 plane waves: 12608
k-point ** : -0.3333-0.1667 0.5000 plane waves: 12604
k-point ** : -0.1667-0.1667 0.5000 plane waves: 12612
k-point ** : 0.0000 0.0000-0.3333 plane waves: 12646
k-point ** : 0.1667 0.0000-0.3333 plane waves: 12620
k-point ** : 0.3333 0.0000-0.3333 plane waves: 12612
k-point ** : 0.5000 0.0000-0.3333 plane waves: 12602
k-point ** : -0.3333 0.0000-0.3333 plane waves: 12600
k-point ** : -0.1667 0.0000-0.3333 plane waves: 12638
k-point ** : 0.0000 0.1667-0.3333 plane waves: 12626
k-point ** : 0.1667 0.1667-0.3333 plane waves: 12642
k-point ** : 0.3333 0.1667-0.3333 plane waves: 12606
k-point ** : 0.5000 0.1667-0.3333 plane waves: 12614
k-point ** : -0.3333 0.1667-0.3333 plane waves: 12618
k-point ** : -0.1667 0.1667-0.3333 plane waves: 12640
k-point ** : 0.0000 0.3333-0.3333 plane waves: 12602
k-point ** : 0.1667 0.3333-0.3333 plane waves: 12598
k-point ** : 0.3333 0.3333-0.3333 plane waves: 12594
k-point ** : 0.5000 0.3333-0.3333 plane waves: 12592
k-point ** : -0.3333 0.3333-0.3333 plane waves: 12632
k-point ** : -0.1667 0.3333-0.3333 plane waves: 12610
k-point ** : 0.0000 0.5000-0.3333 plane waves: 12596
k-point ** : 0.1667 0.5000-0.3333 plane waves: 12600
k-point ** : 0.3333 0.5000-0.3333 plane waves: 12596
k-point ** : 0.5000 0.5000-0.3333 plane waves: 12556
k-point ** : -0.3333 0.5000-0.3333 plane waves: 12600
k-point ** : -0.1667 0.5000-0.3333 plane waves: 12636
k-point ** : 0.0000-0.3333-0.3333 plane waves: 12602
k-point ** : 0.1667-0.3333-0.3333 plane waves: 12596
k-point ** : 0.3333-0.3333-0.3333 plane waves: 12594
k-point ** : 0.5000-0.3333-0.3333 plane waves: 12592
k-point ** : -0.3333-0.3333-0.3333 plane waves: 12632
k-point ** : -0.1667-0.3333-0.3333 plane waves: 12610
k-point ** : 0.0000-0.1667-0.3333 plane waves: 12626
k-point ** : 0.1667-0.1667-0.3333 plane waves: 12644
k-point ** : 0.3333-0.1667-0.3333 plane waves: 12606
k-point ** : 0.5000-0.1667-0.3333 plane waves: 12614
k-point ** : -0.3333-0.1667-0.3333 plane waves: 12618
k-point ** : -0.1667-0.1667-0.3333 plane waves: 12640
k-point ** : 0.0000 0.0000-0.1667 plane waves: 12652
k-point ** : 0.1667 0.0000-0.1667 plane waves: 12616
k-point ** : 0.3333 0.0000-0.1667 plane waves: 12622
k-point ** : 0.5000 0.0000-0.1667 plane waves: 12632
k-point ** : -0.3333 0.0000-0.1667 plane waves: 12640
k-point ** : -0.1667 0.0000-0.1667 plane waves: 12636
k-point ** : 0.0000 0.1667-0.1667 plane waves: 12628
k-point ** : 0.1667 0.1667-0.1667 plane waves: 12662
k-point ** : 0.3333 0.1667-0.1667 plane waves: 12634
k-point ** : 0.5000 0.1667-0.1667 plane waves: 12600
k-point ** : -0.3333 0.1667-0.1667 plane waves: 12636
k-point ** : -0.1667 0.1667-0.1667 plane waves: 12642
k-point ** : 0.0000 0.3333-0.1667 plane waves: 12630
k-point ** : 0.1667 0.3333-0.1667 plane waves: 12622
k-point ** : 0.3333 0.3333-0.1667 plane waves: 12612
k-point ** : 0.5000 0.3333-0.1667 plane waves: 12608
k-point ** : -0.3333 0.3333-0.1667 plane waves: 12608
k-point ** : -0.1667 0.3333-0.1667 plane waves: 12622
k-point ** : 0.0000 0.5000-0.1667 plane waves: 12616
k-point ** : 0.1667 0.5000-0.1667 plane waves: 12612
k-point ** : 0.3333 0.5000-0.1667 plane waves: 12594
k-point ** : 0.5000 0.5000-0.1667 plane waves: 12600
k-point ** : -0.3333 0.5000-0.1667 plane waves: 12632
k-point ** : -0.1667 0.5000-0.1667 plane waves: 12610
k-point ** : 0.0000-0.3333-0.1667 plane waves: 12630
k-point ** : 0.1667-0.3333-0.1667 plane waves: 12622
k-point ** : 0.3333-0.3333-0.1667 plane waves: 12614
k-point ** : 0.5000-0.3333-0.1667 plane waves: 12608
k-point ** : -0.3333-0.3333-0.1667 plane waves: 12608
k-point ** : -0.1667-0.3333-0.1667 plane waves: 12622
k-point ** : 0.0000-0.1667-0.1667 plane waves: 12630
k-point ** : 0.1667-0.1667-0.1667 plane waves: 12662
k-point ** : 0.3333-0.1667-0.1667 plane waves: 12634
k-point ** : 0.5000-0.1667-0.1667 plane waves: 12600
k-point ** : -0.3333-0.1667-0.1667 plane waves: 12636
k-point ** : -0.1667-0.1667-0.1667 plane waves: 12642
k-point ** : 0.0000 0.0000 0.0000 plane waves: 12658
k-point ** : 0.0114 0.0114 0.0114 plane waves: 12670
k-point ** : 0.0227 0.0227 0.0227 plane waves: 12662
k-point ** : 0.0341 0.0341 0.0341 plane waves: 12652
k-point ** : 0.0455 0.0455 0.0455 plane waves: 12646
k-point ** : 0.0568 0.0568 0.0568 plane waves: 12624
k-point ** : 0.0682 0.0682 0.0682 plane waves: 12608
k-point ** : 0.0795 0.0795 0.0795 plane waves: 12610
k-point ** : 0.0909 0.0909 0.0909 plane waves: 12628
k-point ** : 0.1023 0.1023 0.1023 plane waves: 12638
k-point ** : 0.1136 0.1136 0.1136 plane waves: 12638
k-point ** : 0.1250 0.1250 0.1250 plane waves: 12640
k-point ** : 0.1364 0.1364 0.1364 plane waves: 12646
k-point ** : 0.1477 0.1477 0.1477 plane waves: 12646
k-point ** : 0.1591 0.1591 0.1591 plane waves: 12638
k-point ** : 0.1705 0.1705 0.1705 plane waves: 12636
k-point ** : 0.1818 0.1818 0.1818 plane waves: 12656
k-point ** : 0.1932 0.1932 0.1932 plane waves: 12654
k-point ** : 0.2045 0.2045 0.2045 plane waves: 12642
k-point ** : 0.2159 0.2159 0.2159 plane waves: 12652
k-point ** : 0.2273 0.2273 0.2273 plane waves: 12652
k-point ** : 0.2386 0.2386 0.2386 plane waves: 12644
k-point ** : 0.2500 0.2500 0.2500 plane waves: 12620
k-point ** : 0.2614 0.2614 0.2614 plane waves: 12628
k-point ** : 0.2727 0.2727 0.2727 plane waves: 12624
k-point ** : 0.2841 0.2841 0.2841 plane waves: 12636
k-point ** : 0.2955 0.2955 0.2955 plane waves: 12634
k-point ** : 0.3068 0.3068 0.3068 plane waves: 12636
k-point ** : 0.3182 0.3182 0.3182 plane waves: 12628
k-point ** : 0.3295 0.3295 0.3295 plane waves: 12632
k-point ** : 0.3409 0.3409 0.3409 plane waves: 12634
k-point ** : 0.3523 0.3523 0.3523 plane waves: 12624
k-point ** : 0.3636 0.3636 0.3636 plane waves: 12606
k-point ** : 0.3750 0.3750 0.3750 plane waves: 12592
k-point ** : 0.3864 0.3864 0.3864 plane waves: 12596
k-point ** : 0.3977 0.3977 0.3977 plane waves: 12572
k-point ** : 0.4091 0.4091 0.4091 plane waves: 12552
k-point ** : 0.4205 0.4205 0.4205 plane waves: 12554
k-point ** : 0.4318 0.4318 0.4318 plane waves: 12564
k-point ** : 0.4432 0.4432 0.4432 plane waves: 12560
k-point ** : 0.4545 0.4545 0.4545 plane waves: 12512
k-point ** : 0.4659 0.4659 0.4659 plane waves: 12482
k-point ** : 0.4773 0.4773 0.4773 plane waves: 12486
k-point ** : 0.4886 0.4886 0.4886 plane waves: 12510
k-point ** : 0.5000 0.5000 0.5000 plane waves: 12544
k-point ** : 0.4857 0.5000 0.4857 plane waves: 12514
k-point ** : 0.4714 0.5000 0.4714 plane waves: 12484
k-point ** : 0.4571 0.5000 0.4571 plane waves: 12484
k-point ** : 0.4429 0.5000 0.4429 plane waves: 12500
k-point ** : 0.4286 0.5000 0.4286 plane waves: 12552
k-point ** : 0.4143 0.5000 0.4143 plane waves: 12556
k-point ** : 0.4000 0.5000 0.4000 plane waves: 12540
k-point ** : 0.3857 0.5000 0.3857 plane waves: 12548
k-point ** : 0.3714 0.5000 0.3714 plane waves: 12584
k-point ** : 0.3571 0.5000 0.3571 plane waves: 12588
k-point ** : 0.3429 0.5000 0.3429 plane waves: 12592
k-point ** : 0.3286 0.5000 0.3286 plane waves: 12594
k-point ** : 0.3143 0.5000 0.3143 plane waves: 12588
k-point ** : 0.3000 0.5000 0.3000 plane waves: 12608
k-point ** : 0.2857 0.5000 0.2857 plane waves: 12616
k-point ** : 0.2714 0.5000 0.2714 plane waves: 12612
k-point ** : 0.2571 0.5000 0.2571 plane waves: 12612
k-point ** : 0.2429 0.5000 0.2429 plane waves: 12620
k-point ** : 0.2286 0.5000 0.2286 plane waves: 12616
k-point ** : 0.2143 0.5000 0.2143 plane waves: 12608
k-point ** : 0.2000 0.5000 0.2000 plane waves: 12596
k-point ** : 0.1857 0.5000 0.1857 plane waves: 12604
k-point ** : 0.1714 0.5000 0.1714 plane waves: 12616
k-point ** : 0.1571 0.5000 0.1571 plane waves: 12616
k-point ** : 0.1429 0.5000 0.1429 plane waves: 12624
k-point ** : 0.1286 0.5000 0.1286 plane waves: 12636
k-point ** : 0.1143 0.5000 0.1143 plane waves: 12648
k-point ** : 0.1000 0.5000 0.1000 plane waves: 12652
k-point ** : 0.0857 0.5000 0.0857 plane waves: 12668
k-point ** : 0.0714 0.5000 0.0714 plane waves: 12672
k-point ** : 0.0571 0.5000 0.0571 plane waves: 12676
k-point ** : 0.0429 0.5000 0.0429 plane waves: 12696
k-point ** : 0.0286 0.5000 0.0286 plane waves: 12712
k-point ** : 0.0143 0.5000 0.0143 plane waves: 12728
k-point ** : 0.0000 0.5000 0.0000 plane waves: 12716
k-point ** : 0.0200 0.5000 0.0000 plane waves: 12720
k-point ** : 0.0400 0.5000 0.0000 plane waves: 12708
k-point ** : 0.0600 0.5000 0.0000 plane waves: 12688
k-point ** : 0.0800 0.5000 0.0000 plane waves: 12690
k-point ** : 0.1000 0.5000 0.0000 plane waves: 12680
k-point ** : 0.1200 0.5000 0.0000 plane waves: 12660
k-point ** : 0.1400 0.5000 0.0000 plane waves: 12648
k-point ** : 0.1600 0.5000 0.0000 plane waves: 12636
k-point ** : 0.1800 0.5000 0.0000 plane waves: 12628
k-point ** : 0.2000 0.5000 0.0000 plane waves: 12620
k-point ** : 0.2200 0.5000 0.0000 plane waves: 12608
k-point ** : 0.2400 0.5000 0.0000 plane waves: 12612
k-point ** : 0.2600 0.5000 0.0000 plane waves: 12604
k-point ** : 0.2800 0.5000 0.0000 plane waves: 12604
k-point ** : 0.3000 0.5000 0.0000 plane waves: 12600
k-point ** : 0.3200 0.5000 0.0000 plane waves: 12588
k-point ** : 0.3400 0.5000 0.0000 plane waves: 12594
k-point ** : 0.3600 0.5000 0.0000 plane waves: 12592
k-point ** : 0.3800 0.5000 0.0000 plane waves: 12588
k-point ** : 0.4000 0.5000 0.0000 plane waves: 12588
k-point ** : 0.4200 0.5000 0.0000 plane waves: 12572
k-point ** : 0.4400 0.5000 0.0000 plane waves: 12564
k-point ** : 0.4600 0.5000 0.0000 plane waves: 12556
k-point ** : 0.4800 0.5000 0.0000 plane waves: 12552
k-point ** : 0.5000 0.5000 0.0000 plane waves: 12544
k-point ** : 0.5000 0.5000 0.0200 plane waves: 12560
k-point ** : 0.5000 0.5000 0.0400 plane waves: 12560
k-point ** : 0.5000 0.5000 0.0600 plane waves: 12560
k-point ** : 0.5000 0.5000 0.0800 plane waves: 12580
k-point ** : 0.5000 0.5000 0.1000 plane waves: 12584
k-point ** : 0.5000 0.5000 0.1200 plane waves: 12596
k-point ** : 0.5000 0.5000 0.1400 plane waves: 12596
k-point ** : 0.5000 0.5000 0.1600 plane waves: 12600
k-point ** : 0.5000 0.5000 0.1800 plane waves: 12604
k-point ** : 0.5000 0.5000 0.2000 plane waves: 12608
k-point ** : 0.5000 0.5000 0.2200 plane waves: 12612
k-point ** : 0.5000 0.5000 0.2400 plane waves: 12602
k-point ** : 0.5000 0.5000 0.2600 plane waves: 12608
k-point ** : 0.5000 0.5000 0.2800 plane waves: 12600
k-point ** : 0.5000 0.5000 0.3000 plane waves: 12578
k-point ** : 0.5000 0.5000 0.3200 plane waves: 12572
k-point ** : 0.5000 0.5000 0.3400 plane waves: 12564
k-point ** : 0.5000 0.5000 0.3600 plane waves: 12578
k-point ** : 0.5000 0.5000 0.3800 plane waves: 12550
k-point ** : 0.5000 0.5000 0.4000 plane waves: 12552
k-point ** : 0.5000 0.5000 0.4200 plane waves: 12544
k-point ** : 0.5000 0.5000 0.4400 plane waves: 12528
k-point ** : 0.5000 0.5000 0.4600 plane waves: 12526
k-point ** : 0.5000 0.5000 0.4800 plane waves: 12528
k-point ** : 0.5000 0.5000 0.5000 plane waves: 12544
maximum and minimum number of plane-waves per node : 12728 12482
maximum number of plane-waves: 12728
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 11
IXMIN= -11 IYMIN= -11 IZMIN= -11
NGX is ok and might be reduce to 46
NGY is ok and might be reduce to 46
NGZ is ok and might be reduce to 46
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
FFT grid for exact exchange (Hartree Fock)
NGX = 24; NGY = 24; NGZ = 24
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 0.944 (default was 0.699)
energy cutoff for augmentation 2000.0
for species 2 augmentation radius 0.957 (default was 0.709)
energy cutoff for augmentation 2000.0
for species 3 augmentation radius 0.702 (default was 0.520)
energy cutoff for augmentation 2000.0
for species 4 augmentation radius 1.558 (default was 1.154)
energy cutoff for augmentation 2000.0
for species 5 augmentation radius 1.603 (default was 1.188)
energy cutoff for augmentation 2000.0
Maximum index for augmentation-charges in exchange 956
SETUP_FOCK is finished
total amount of memory used by VASP on root node 2516049. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 1591607. kBytes
fftplans : 3356. kBytes
grid : 24772. kBytes
one-center: 746. kBytes
HF : 324. kBytes
nonlr-proj: 1097. kBytes
wavefun : 864147. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 23
(NGX = 96 NGY = 96 NGZ = 96)
gives a total of 12167 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 12.0000000 12.0000000 12.0000000
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1007 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.282
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD executed in parallel
FEWALD: cpu time 0.0280: real time 0.0285
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2520: real time 0.2537
SETDIJ: cpu time 0.1880: real time 0.1870
TRIAL : cpu time 6.3964: real time 6.4011
CORREC: cpu time 0.0120: real time 0.0118
--------------------------------------------
LOOP: cpu time 7.2045: real time 7.2100
eigenvalue-minimisations : 66432
total energy-change (2. order) : 0.5051424E+03 (-0.2316313E+04)
number of electron 50.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 50.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1015.77699842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.86566709
PAW double counting = 2534.41496704 -2449.87359834
entropy T*S EENTRO = -0.00012675
eigenvalues EBANDS = 178.34304022
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = 505.14239136 eV
energy without entropy = 505.14251811 energy(sigma->0) = 505.14245474
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 6.7484: real time 6.8858
CORREC: cpu time 0.0040: real time 0.0055
--------------------------------------------
LOOP: cpu time 6.7524: real time 6.9220
eigenvalue-minimisations : 73056
total energy-change (2. order) :-0.3486111E+03 (-0.3209947E+03)
number of electron 50.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 50.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1015.77699842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.86566709
PAW double counting = 2534.41496704 -2449.87359834
entropy T*S EENTRO = -0.00010411
eigenvalues EBANDS = -170.26810951
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = 156.53126427 eV
energy without entropy = 156.53136839 energy(sigma->0) = 156.53131633
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 7.4685: real time 7.4772
CORREC: cpu time 0.0080: real time 0.0058
--------------------------------------------
LOOP: cpu time 7.4805: real time 10.3575
eigenvalue-minimisations : 92160
total energy-change (2. order) :-0.3872716E+02 (-0.3803655E+02)
number of electron 50.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 50.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1015.77699842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.86566709
PAW double counting = 2534.41496704 -2449.87359834
entropy T*S EENTRO = -0.00017991
eigenvalues EBANDS = -208.99519796
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = 117.80410002 eV
energy without entropy = 117.80427994 energy(sigma->0) = 117.80418998
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 7.6605: real time 7.6634
CORREC: cpu time 0.0040: real time 0.0055
--------------------------------------------
LOOP: cpu time 7.6645: real time 7.6937
eigenvalue-minimisations : 93936
total energy-change (2. order) :-0.1851322E+01 (-0.1848103E+01)
number of electron 50.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 50.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1015.77699842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.86566709
PAW double counting = 2534.41496704 -2449.87359834
entropy T*S EENTRO = -0.00017816
eigenvalues EBANDS = -210.84652183
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = 115.95277790 eV
energy without entropy = 115.95295606 energy(sigma->0) = 115.95286698
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 8.1605: real time 8.1662
CORREC: cpu time 0.0080: real time 0.0059
CHARGE: cpu time 0.2960: real time 0.2980
--------------------------------------------
LOOP: cpu time 8.4645: real time 8.4832
eigenvalue-minimisations :104832
total energy-change (2. order) :-0.6479725E-01 (-0.6479131E-01)
number of electron 49.9999995 magnetization 1.6756786 1.6747701 1.6764719
augmentation part 0.9037903 magnetization 0.0639983 0.0639903 0.0637639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1015.77699842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.86566709
PAW double counting = 2534.41496704 -2449.87359834
entropy T*S EENTRO = -0.00017712
eigenvalues EBANDS = -210.91132013
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = 115.88798065 eV
energy without entropy = 115.88815777 energy(sigma->0) = 115.88806921
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2400: real time 0.2386
SETDIJ: cpu time 0.1760: real time 0.1783
TRIAL : cpu time 631.1074: real time 631.5233
CORREC: cpu time 624.2750: real time 624.6679
CHARGE: cpu time 0.3000: real time 0.3002
--------------------------------------------
LOOP: cpu time 1256.1025: real time 1256.9381
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1391618E+03 ( 0.1091602E+03)
number of electron 49.9999995 magnetization 0.0303689 0.0307624 0.0314648
augmentation part 1.3897181 magnetization -0.0004053 -0.0004233 -0.0005675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1099.34614131
-exchange EXHF = 95.47053303
-V(xc)+E(xc) XCENC = 35.32183482
PAW double counting = 5386.55264427 -5308.90393574
entropy T*S EENTRO = -0.00029138
eigenvalues EBANDS = -322.53803748
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -23.27383900 eV
energy without entropy = -23.27354761 energy(sigma->0) = -23.27369330
exchange ACFDT corr. = -0.00008877 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2360: real time 0.2346
SETDIJ: cpu time 0.1720: real time 0.1738
TRIAL : cpu time 624.2230: real time 624.7420
CORREC: cpu time 625.1471: real time 625.5434
CHARGE: cpu time 0.3000: real time 0.2984
--------------------------------------------
LOOP: cpu time 1250.0781: real time 1251.0422
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2476287E+02 (-0.6817685E+01)
number of electron 49.9999995 magnetization 0.0103030 0.0098337 0.0097485
augmentation part 1.3105255 magnetization 0.0186680 0.0186730 0.0186223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1071.78274355
-exchange EXHF = 96.41347512
-V(xc)+E(xc) XCENC = 35.69203943
PAW double counting = 5050.45829195 -4967.05054427
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -381.93637565
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -48.03670783 eV
energy without entropy = -48.03670783 energy(sigma->0) = -48.03670783
exchange ACFDT corr. = -0.00621529 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2342
SETDIJ: cpu time 0.1840: real time 0.1848
TRIAL : cpu time 626.4832: real time 626.9166
CORREC: cpu time 626.6632: real time 627.0579
CHARGE: cpu time 0.3000: real time 0.3018
--------------------------------------------
LOOP: cpu time 1253.8704: real time 1254.7351
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6905584E+01 (-0.2549095E+01)
number of electron 49.9999995 magnetization 0.0065521 0.0062654 0.0062175
augmentation part 1.1127920 magnetization 0.0267712 0.0267722 0.0267870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1030.86123776
-exchange EXHF = 94.53949714
-V(xc)+E(xc) XCENC = 33.87782326
PAW double counting = 4930.44669376 -4846.82711215
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -426.28739664
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -54.94229187 eV
energy without entropy = -54.94229187 energy(sigma->0) = -54.94229187
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2360: real time 0.2342
SETDIJ: cpu time 0.1800: real time 0.1828
TRIAL : cpu time 624.5430: real time 625.7869
CORREC: cpu time 623.9990: real time 624.3883
CHARGE: cpu time 0.3800: real time 0.3806
--------------------------------------------
LOOP: cpu time 1249.3381: real time 1251.0132
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2548782E+01 (-0.1525756E+01)
number of electron 49.9999995 magnetization 0.0040780 0.0038761 0.0038327
augmentation part 1.0279953 magnetization 0.0203335 0.0203617 0.0204228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1027.84276713
-exchange EXHF = 94.75607920
-V(xc)+E(xc) XCENC = 33.77491681
PAW double counting = 4836.91798899 -4754.06537877
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -431.20135381
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -57.49107418 eV
energy without entropy = -57.49107418 energy(sigma->0) = -57.49107418
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2360: real time 0.2343
SETDIJ: cpu time 0.1720: real time 0.1746
TRIAL : cpu time 623.8390: real time 625.2629
CORREC: cpu time 624.8591: real time 625.2501
CHARGE: cpu time 0.3040: real time 0.3066
--------------------------------------------
LOOP: cpu time 1249.4101: real time 1251.2763
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1516954E+01 (-0.7946669E+00)
number of electron 49.9999995 magnetization 0.0022423 0.0021254 0.0020742
augmentation part 1.0916415 magnetization 0.0079168 0.0079553 0.0079919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1042.70679958
-exchange EXHF = 95.64681363
-V(xc)+E(xc) XCENC = 34.43946137
PAW double counting = 4765.50060774 -4683.24058630
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -418.81696566
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.00802828 eV
energy without entropy = -59.00802828 energy(sigma->0) = -59.00802828
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2344
SETDIJ: cpu time 0.1840: real time 0.1815
TRIAL : cpu time 624.6870: real time 625.1165
CORREC: cpu time 624.0830: real time 624.4766
CHARGE: cpu time 0.2880: real time 0.2880
--------------------------------------------
LOOP: cpu time 1249.4781: real time 1250.3376
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7929976E+00 (-0.4126111E+00)
number of electron 49.9999995 magnetization 0.0010445 0.0009687 0.0009265
augmentation part 1.1530081 magnetization -0.0001610 -0.0001208 -0.0001327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1057.79390436
-exchange EXHF = 96.29029090
-V(xc)+E(xc) XCENC = 35.05683750
PAW double counting = 4721.13191657 -4638.88586800
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -405.76973908
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.80102593 eV
energy without entropy = -59.80102593 energy(sigma->0) = -59.80102593
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2360: real time 0.2343
SETDIJ: cpu time 0.1160: real time 0.1184
TRIAL : cpu time 625.2431: real time 625.8035
CORREC: cpu time 624.2350: real time 624.6358
CHARGE: cpu time 0.2960: real time 0.2975
--------------------------------------------
LOOP: cpu time 1250.1261: real time 1251.2070
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4125320E+00 (-0.2079209E+00)
number of electron 49.9999995 magnetization 0.0003937 0.0003476 0.0003174
augmentation part 1.1552603 magnetization -0.0015052 -0.0014637 -0.0014776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1060.48851341
-exchange EXHF = 96.36535336
-V(xc)+E(xc) XCENC = 35.17188841
PAW double counting = 4700.12396658 -4617.70934820
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -403.84634517
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.21355790 eV
energy without entropy = -60.21355790 energy(sigma->0) = -60.21355790
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2360: real time 0.2340
SETDIJ: cpu time 0.1760: real time 0.1799
TRIAL : cpu time 626.6872: real time 627.1152
CORREC: cpu time 626.3191: real time 626.7139
CHARGE: cpu time 0.3000: real time 0.2978
--------------------------------------------
LOOP: cpu time 1253.7264: real time 1254.5832
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2079199E+00 (-0.1037001E+00)
number of electron 49.9999995 magnetization 0.0000039 -0.0000161 -0.0000384
augmentation part 1.1497932 magnetization 0.0000725 0.0000774 0.0000666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.08222321
-exchange EXHF = 96.13254565
-V(xc)+E(xc) XCENC = 34.96336256
PAW double counting = 4696.20931216 -4613.72181926
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.09209624
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.42147781 eV
energy without entropy = -60.42147781 energy(sigma->0) = -60.42147781
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2336
SETDIJ: cpu time 0.1160: real time 0.1159
TRIAL : cpu time 628.2113: real time 628.6038
CORREC: cpu time 626.9192: real time 627.3144
CHARGE: cpu time 0.2880: real time 0.2892
--------------------------------------------
LOOP: cpu time 1255.7665: real time 1256.6658
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1036773E+00 (-0.5325782E-01)
number of electron 49.9999995 magnetization -0.0002210 -0.0002248 -0.0002404
augmentation part 1.1511165 magnetization 0.0012944 0.0012659 0.0012597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1052.57806163
-exchange EXHF = 95.99170425
-V(xc)+E(xc) XCENC = 34.83237732
PAW double counting = 4702.24719982 -4619.75118454
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -411.43663086
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.52515510 eV
energy without entropy = -60.52515510 energy(sigma->0) = -60.52515510
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2338
SETDIJ: cpu time 0.1840: real time 0.1814
TRIAL : cpu time 629.6033: real time 630.0288
CORREC: cpu time 628.2713: real time 628.6685
CHARGE: cpu time 0.2920: real time 0.2940
--------------------------------------------
LOOP: cpu time 1258.5867: real time 1259.4508
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5324814E-01 (-0.2952670E-01)
number of electron 49.9999995 magnetization -0.0003104 -0.0003077 -0.0003173
augmentation part 1.1456133 magnetization 0.0015588 0.0015499 0.0015563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1054.26366184
-exchange EXHF = 96.01926475
-V(xc)+E(xc) XCENC = 34.85914385
PAW double counting = 4713.54148879 -4631.06312903
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.84095029
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.57840324 eV
energy without entropy = -60.57840324 energy(sigma->0) = -60.57840324
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2338
SETDIJ: cpu time 0.0960: real time 0.0944
TRIAL : cpu time 625.9911: real time 626.4322
CORREC: cpu time 626.1111: real time 626.5077
CHARGE: cpu time 0.3040: real time 0.3055
--------------------------------------------
LOOP: cpu time 1252.7383: real time 1253.7050
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2953458E-01 (-0.1557738E-01)
number of electron 49.9999995 magnetization -0.0002943 -0.0002907 -0.0002953
augmentation part 1.1360830 magnetization 0.0011940 0.0011980 0.0012142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1056.31347869
-exchange EXHF = 96.09879671
-V(xc)+E(xc) XCENC = 34.92768871
PAW double counting = 4725.99537329 -4643.56120940
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.92454896
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.60793782 eV
energy without entropy = -60.60793782 energy(sigma->0) = -60.60793782
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2337
SETDIJ: cpu time 0.1840: real time 0.1828
TRIAL : cpu time 626.4151: real time 626.8405
CORREC: cpu time 625.3751: real time 625.7697
CHARGE: cpu time 0.2920: real time 0.2906
--------------------------------------------
LOOP: cpu time 1252.5023: real time 1253.3605
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1558028E-01 (-0.8381461E-02)
number of electron 49.9999995 magnetization -0.0002260 -0.0002205 -0.0002205
augmentation part 1.1399254 magnetization 0.0006554 0.0006454 0.0006512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1056.56344061
-exchange EXHF = 96.12774163
-V(xc)+E(xc) XCENC = 34.94808845
PAW double counting = 4734.80338049 -4652.40990222
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.69882636
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.62351810 eV
energy without entropy = -60.62351810 energy(sigma->0) = -60.62351810
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2360: real time 0.2332
SETDIJ: cpu time 0.1800: real time 0.1827
TRIAL : cpu time 626.9672: real time 627.3893
CORREC: cpu time 627.2512: real time 627.6481
CHARGE: cpu time 0.2960: real time 0.2961
--------------------------------------------
LOOP: cpu time 1254.9304: real time 1255.7890
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8379398E-02 (-0.4473081E-02)
number of electron 49.9999995 magnetization -0.0001471 -0.0001405 -0.0001370
augmentation part 1.1457809 magnetization 0.0003374 0.0003225 0.0003173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1056.43661617
-exchange EXHF = 96.11983948
-V(xc)+E(xc) XCENC = 34.94592726
PAW double counting = 4739.27683887 -4656.87503125
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.83229621
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.63189750 eV
energy without entropy = -60.63189750 energy(sigma->0) = -60.63189750
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2333
SETDIJ: cpu time 0.1760: real time 0.1742
TRIAL : cpu time 628.0232: real time 628.4739
CORREC: cpu time 627.3192: real time 627.7176
CHARGE: cpu time 0.3120: real time 0.3087
--------------------------------------------
LOOP: cpu time 1256.0665: real time 1256.9604
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4472691E-02 (-0.2397522E-02)
number of electron 49.9999995 magnetization -0.0000829 -0.0000768 -0.0000718
augmentation part 1.1459034 magnetization 0.0002260 0.0002266 0.0002225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1056.09212702
-exchange EXHF = 96.09850635
-V(xc)+E(xc) XCENC = 34.93228535
PAW double counting = 4740.35407011 -4657.93275092
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.16579459
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.63637019 eV
energy without entropy = -60.63637019 energy(sigma->0) = -60.63637019
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2335
SETDIJ: cpu time 0.1840: real time 0.1826
TRIAL : cpu time 626.3391: real time 626.7328
CORREC: cpu time 625.3151: real time 625.7150
CHARGE: cpu time 0.3000: real time 0.3003
--------------------------------------------
LOOP: cpu time 1252.3703: real time 1253.2019
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2397978E-02 (-0.1251642E-02)
number of electron 49.9999995 magnetization -0.0000363 -0.0000315 -0.0000266
augmentation part 1.1447525 magnetization 0.0000518 0.0000663 0.0000679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.63362247
-exchange EXHF = 96.08283699
-V(xc)+E(xc) XCENC = 34.91779365
PAW double counting = 4739.73757145 -4657.31099948
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.60178884
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.63876817 eV
energy without entropy = -60.63876817 energy(sigma->0) = -60.63876817
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2334
SETDIJ: cpu time 0.1800: real time 0.1821
TRIAL : cpu time 625.5351: real time 625.9420
CORREC: cpu time 625.5951: real time 625.9970
CHARGE: cpu time 0.2880: real time 0.2919
--------------------------------------------
LOOP: cpu time 1251.8422: real time 1252.6846
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1251811E-02 (-0.6704904E-03)
number of electron 49.9999995 magnetization -0.0000036 0.0000001 0.0000038
augmentation part 1.1454658 magnetization -0.0001624 -0.0001521 -0.0001536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.53424404
-exchange EXHF = 96.08347761
-V(xc)+E(xc) XCENC = 34.91631862
PAW double counting = 4738.88445538 -4656.45771006
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.70175801
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64001998 eV
energy without entropy = -60.64001998 energy(sigma->0) = -60.64001998
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2332
SETDIJ: cpu time 0.1640: real time 0.1629
TRIAL : cpu time 626.2711: real time 626.7023
CORREC: cpu time 625.4631: real time 625.8633
CHARGE: cpu time 0.3080: real time 0.3089
--------------------------------------------
LOOP: cpu time 1252.4383: real time 1253.3279
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6698216E-03 (-0.3532127E-03)
number of electron 49.9999995 magnetization 0.0000156 0.0000175 0.0000197
augmentation part 1.1448757 magnetization -0.0002100 -0.0002188 -0.0002205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.74596831
-exchange EXHF = 96.09186529
-V(xc)+E(xc) XCENC = 34.92357947
PAW double counting = 4738.32890715 -4655.89912840
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.50938553
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64068980 eV
energy without entropy = -60.64068980 energy(sigma->0) = -60.64068980
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2360: real time 0.2336
SETDIJ: cpu time 0.1800: real time 0.1807
TRIAL : cpu time 625.0551: real time 626.3999
CORREC: cpu time 624.7110: real time 625.1092
CHARGE: cpu time 0.2880: real time 0.2888
--------------------------------------------
LOOP: cpu time 1250.4701: real time 1252.2519
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3530902E-03 (-0.1748459E-03)
number of electron 49.9999995 magnetization 0.0000221 0.0000224 0.0000235
augmentation part 1.1439101 magnetization -0.0001444 -0.0001534 -0.0001534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.77003119
-exchange EXHF = 96.09340250
-V(xc)+E(xc) XCENC = 34.92425518
PAW double counting = 4737.92786262 -4655.49932205
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.48665048
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64104289 eV
energy without entropy = -60.64104289 energy(sigma->0) = -60.64104289
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2330
SETDIJ: cpu time 0.0720: real time 0.0731
TRIAL : cpu time 626.4111: real time 626.8620
CORREC: cpu time 625.0351: real time 625.4340
CHARGE: cpu time 0.2880: real time 0.2901
--------------------------------------------
LOOP: cpu time 1252.0422: real time 1253.0378
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1748999E-03 (-0.9392705E-04)
number of electron 49.9999995 magnetization 0.0000212 0.0000211 0.0000215
augmentation part 1.1442247 magnetization -0.0000959 -0.0000950 -0.0000951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.67616273
-exchange EXHF = 96.09027621
-V(xc)+E(xc) XCENC = 34.92083568
PAW double counting = 4737.56177661 -4655.13570669
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.57167740
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64121779 eV
energy without entropy = -60.64121779 energy(sigma->0) = -60.64121779
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2332
SETDIJ: cpu time 0.1840: real time 0.1821
TRIAL : cpu time 626.9992: real time 627.4399
CORREC: cpu time 626.0871: real time 626.4919
CHARGE: cpu time 0.2920: real time 0.2931
--------------------------------------------
LOOP: cpu time 1253.7984: real time 1254.6765
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9392621E-04 (-0.4603516E-04)
number of electron 49.9999995 magnetization 0.0000173 0.0000173 0.0000174
augmentation part 1.1446108 magnetization -0.0000591 -0.0000547 -0.0000552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.67806008
-exchange EXHF = 96.08888289
-V(xc)+E(xc) XCENC = 34.92010654
PAW double counting = 4737.21549684 -4654.78853387
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.56864455
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64131172 eV
energy without entropy = -60.64131172 energy(sigma->0) = -60.64131172
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2327
SETDIJ: cpu time 0.1680: real time 0.1682
TRIAL : cpu time 627.1632: real time 627.6219
CORREC: cpu time 626.4111: real time 626.8151
CHARGE: cpu time 0.2880: real time 0.2875
--------------------------------------------
LOOP: cpu time 1254.2664: real time 1255.1774
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4603158E-04 (-0.2335753E-04)
number of electron 49.9999995 magnetization 0.0000127 0.0000127 0.0000127
augmentation part 1.1444283 magnetization -0.0000206 -0.0000206 -0.0000209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.71156795
-exchange EXHF = 96.08920407
-V(xc)+E(xc) XCENC = 34.92087538
PAW double counting = 4736.95465191 -4654.52644548
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.53751621
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64135775 eV
energy without entropy = -60.64135775 energy(sigma->0) = -60.64135775
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2337
SETDIJ: cpu time 0.1840: real time 0.1824
TRIAL : cpu time 626.5632: real time 626.9876
CORREC: cpu time 624.6550: real time 625.0595
CHARGE: cpu time 0.2880: real time 0.2890
--------------------------------------------
LOOP: cpu time 1251.9302: real time 1252.7954
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2336152E-04 (-0.1258043E-04)
number of electron 49.9999995 magnetization 0.0000079 0.0000077 0.0000076
augmentation part 1.1442802 magnetization 0.0000019 -0.0000005 -0.0000006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.71504636
-exchange EXHF = 96.08978426
-V(xc)+E(xc) XCENC = 34.92126578
PAW double counting = 4736.79520450 -4654.36722143
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.53480839
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64138111 eV
energy without entropy = -60.64138111 energy(sigma->0) = -60.64138111
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2360: real time 0.2337
SETDIJ: cpu time 0.1800: real time 0.1813
TRIAL : cpu time 627.6112: real time 628.0786
CORREC: cpu time 626.9712: real time 627.3723
CHARGE: cpu time 0.2880: real time 0.2879
--------------------------------------------
LOOP: cpu time 1255.2865: real time 1256.1933
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1256673E-04 (-0.6884881E-05)
number of electron 49.9999995 magnetization 0.0000033 0.0000032 0.0000030
augmentation part 1.1443461 magnetization 0.0000074 0.0000063 0.0000063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.72258771
-exchange EXHF = 96.09055091
-V(xc)+E(xc) XCENC = 34.92176892
PAW double counting = 4736.72146851 -4654.29389817
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.52813667
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64139368 eV
energy without entropy = -60.64139368 energy(sigma->0) = -60.64139368
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2339
SETDIJ: cpu time 0.1680: real time 0.1671
TRIAL : cpu time 628.6073: real time 629.1042
CORREC: cpu time 624.6790: real time 625.0788
CHARGE: cpu time 0.2880: real time 0.2887
--------------------------------------------
LOOP: cpu time 1253.9784: real time 1254.9250
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6826484E-05 (-0.3636745E-05)
number of electron 49.9999995 magnetization 0.0000001 -0.0000001 -0.0000003
augmentation part 1.1443411 magnetization 0.0000091 0.0000102 0.0000103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.73727023
-exchange EXHF = 96.09112541
-V(xc)+E(xc) XCENC = 34.92226650
PAW double counting = 4736.70846530 -4654.28097461
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.51445340
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64140050 eV
energy without entropy = -60.64140050 energy(sigma->0) = -60.64140050
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2332
SETDIJ: cpu time 0.1840: real time 0.1824
TRIAL : cpu time 627.9112: real time 628.3159
CORREC: cpu time 624.0950: real time 624.4984
CHARGE: cpu time 0.2880: real time 0.2877
--------------------------------------------
LOOP: cpu time 1252.7143: real time 1253.5574
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3624486E-05 (-0.1949234E-05)
number of electron 49.9999995 magnetization -0.0000015 -0.0000016 -0.0000018
augmentation part 1.1442939 magnetization 0.0000094 0.0000103 0.0000106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.73581291
-exchange EXHF = 96.09113957
-V(xc)+E(xc) XCENC = 34.92222843
PAW double counting = 4736.73508780 -4654.30786379
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.51562375
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64140413 eV
energy without entropy = -60.64140413 energy(sigma->0) = -60.64140413
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2360: real time 0.2329
SETDIJ: cpu time 0.1800: real time 0.1832
TRIAL : cpu time 628.2473: real time 628.6470
CORREC: cpu time 624.3910: real time 624.7953
CHARGE: cpu time 0.2920: real time 0.2899
--------------------------------------------
LOOP: cpu time 1253.3463: real time 1254.1858
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1953423E-05 (-0.1225863E-05)
number of electron 49.9999995 magnetization -0.0000020 -0.0000021 -0.0000022
augmentation part 1.1443513 magnetization 0.0000050 0.0000047 0.0000049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.72802093
-exchange EXHF = 96.09097744
-V(xc)+E(xc) XCENC = 34.92202638
PAW double counting = 4736.78176910 -4654.35479802
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.52280058
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64140608 eV
energy without entropy = -60.64140608 energy(sigma->0) = -60.64140608
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2360: real time 0.2335
SETDIJ: cpu time 0.1600: real time 0.1613
TRIAL : cpu time 627.1152: real time 627.5461
CORREC: cpu time 625.6751: real time 626.0805
CHARGE: cpu time 0.2880: real time 0.2879
--------------------------------------------
LOOP: cpu time 1253.4743: real time 1254.3731
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1222080E-05 (-0.6627240E-06)
number of electron 49.9999995 magnetization -0.0000019 -0.0000019 -0.0000019
augmentation part 1.1443989 magnetization 0.0000000 -0.0000005 -0.0000004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.73026696
-exchange EXHF = 96.09102331
-V(xc)+E(xc) XCENC = 34.92211220
PAW double counting = 4736.84219623 -4654.41511439
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.52079823
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64140730 eV
energy without entropy = -60.64140730 energy(sigma->0) = -60.64140730
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2320: real time 0.2334
SETDIJ: cpu time 0.1840: real time 0.1826
TRIAL : cpu time 627.0752: real time 627.5065
CORREC: cpu time 626.0791: real time 626.4813
CHARGE: cpu time 0.2880: real time 0.2891
--------------------------------------------
LOOP: cpu time 1253.8624: real time 1254.7335
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6484483E-06 (-0.2849138E-06)
number of electron 49.9999995 magnetization -0.0000015 -0.0000015 -0.0000016
augmentation part 1.1443688 magnetization -0.0000012 -0.0000011 -0.0000013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.73381702
-exchange EXHF = 96.09111006
-V(xc)+E(xc) XCENC = 34.92223157
PAW double counting = 4736.89662490 -4654.46939577
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.51760221
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -60.64140795 eV
energy without entropy = -60.64140795 energy(sigma->0) = -60.64140795
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.7744
the core state eigenenergies are
1- 1s -49.6923
2- 1s -64.9317
3-
4-
5-
6-
7-
8-
9- 1s -89.7121 2s -89.5988 2p -89.5988 3s -89.5988 3p -89.5988
3d -89.5988 4s -89.5988 4p -89.5988 4d -89.5988 4f -89.5988
5s -89.5988 5p -89.5988
10- 1s -89.9598 2s -90.1226 2p -90.1226 3s -90.1226 3p -90.1226
3d -90.1226 4s -90.1226 4p -90.1226 4d -90.1226
11- 1s -89.8991 2s -90.0618 2p -90.0618 3s -90.0618 3p -90.0618
3d -90.0618 4s -90.0618 4p -90.0618 4d -90.0618
12- 1s -89.6121 2s -89.7628 2p -89.7628 3s -89.7628 3p -89.7628
3d -89.7628 4s -89.7628 4p -89.7628 4d -89.7628
E-fermi : 1.5643 XC(G=0): -6.3696 alpha+bet : -7.1939
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8602 1.00000
2 -20.8602 1.00000
3 -18.5916 1.00000
4 -18.5916 1.00000
5 -18.5738 1.00000
6 -18.5738 1.00000
7 -15.9386 1.00000
8 -15.9386 1.00000
9 -15.9179 1.00000
10 -15.9179 1.00000
11 -15.8680 1.00000
12 -15.8680 1.00000
13 -13.3167 1.00000
14 -13.3167 1.00000
15 -12.3596 1.00000
16 -12.3596 1.00000
17 -11.5714 1.00000
18 -11.5714 1.00000
19 -11.2880 1.00000
20 -11.2880 1.00000
21 -9.2792 1.00000
22 -9.2792 1.00000
23 -9.1050 1.00000
24 -9.1050 1.00000
25 -7.0577 1.00000
26 -7.0577 1.00000
27 -5.9385 1.00000
28 -5.9385 1.00000
29 -4.7633 1.00000
30 -4.7632 1.00000
31 -4.7457 1.00000
32 -4.7457 1.00000
33 -2.9173 1.00000
34 -2.9173 1.00000
35 -2.9106 1.00000
36 -2.9106 1.00000
37 -2.7334 1.00000
38 -2.7334 1.00000
39 -1.0612 1.00000
40 -1.0612 1.00000
41 -0.6792 1.00000
42 -0.6792 1.00000
43 -0.5259 1.00000
44 -0.5259 1.00000
45 -0.2712 1.00000
46 -0.2711 1.00000
47 -0.0012 1.00000
48 -0.0012 1.00000
49 0.1983 1.00000
50 0.1983 1.00000
51 5.5127 0.00000
52 5.5127 0.00000
53 6.1622 0.00000
54 6.1622 0.00000
55 6.6022 0.00000
56 6.6022 0.00000
57 6.8337 0.00000
58 6.8338 0.00000
59 6.9524 0.00000
60 6.9524 0.00000
61 7.0659 0.00000
62 7.0659 0.00000
63 7.5965 0.00000
64 7.5965 0.00000
65 8.4715 0.00000
66 8.4715 0.00000
67 8.6950 0.00000
68 8.6950 0.00000
69 9.1888 0.00000
70 9.1888 0.00000
71 9.6065 0.00000
72 9.6064 0.00000
73 9.8130 0.00000
74 9.8130 0.00000
75 9.9833 0.00000
76 9.9832 0.00000
77 10.6347 0.00000
78 10.6454 0.00000
79 10.7504 0.00000
80 10.7915 0.00000
81 10.9575 0.00000
82 10.9584 0.00000
83 11.1642 0.00000
84 11.2388 0.00000
85 11.3365 0.00000
86 11.9393 0.00000
87 12.3518 0.00000
88 12.5351 0.00000
89 12.6637 0.00000
90 13.0405 0.00000
91 13.2780 0.00000
92 13.4525 0.00000
93 13.6726 0.00000
94 13.7963 0.00000
95 13.9579 0.00000
96 14.5681 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -20.8599 1.00000
2 -20.8599 1.00000
3 -18.5916 1.00000
4 -18.5916 1.00000
5 -18.5733 1.00000
6 -18.5732 1.00000
7 -15.9387 1.00000
8 -15.9387 1.00000
9 -15.9155 1.00000
10 -15.9145 1.00000
11 -15.8682 1.00000
12 -15.8682 1.00000
13 -13.3302 1.00000
14 -13.3302 1.00000
15 -12.3120 1.00000
16 -12.3118 1.00000
17 -11.5709 1.00000
18 -11.5708 1.00000
19 -11.3307 1.00000
20 -11.3295 1.00000
21 -9.2767 1.00000
22 -9.2767 1.00000
23 -9.1022 1.00000
24 -9.1021 1.00000
25 -7.0609 1.00000
26 -7.0609 1.00000
27 -6.1563 1.00000
28 -6.1527 1.00000
29 -4.7831 1.00000
30 -4.7831 1.00000
31 -4.7654 1.00000
32 -4.7644 1.00000
33 -2.8888 1.00000
34 -2.8797 1.00000
35 -2.8725 1.00000
36 -2.8694 1.00000
37 -2.2970 1.00000
38 -2.2742 1.00000
39 -1.0364 1.00000
40 -1.0288 1.00000
41 -0.6966 1.00000
42 -0.6747 1.00000
43 -0.5554 1.00000
44 -0.5399 1.00000
45 -0.2855 1.00000
46 -0.2462 1.00000
47 0.0066 1.00000
48 0.0117 1.00000
49 0.1223 1.00000
50 0.1409 1.00000
51 5.6037 0.00000
52 5.6434 0.00000
53 5.9562 0.00000
54 6.0697 0.00000
55 6.5675 0.00000
56 6.6272 0.00000
57 6.7686 0.00000
58 6.7702 0.00000
59 6.9920 0.00000
60 7.0244 0.00000
61 7.1038 0.00000
62 7.2202 0.00000
63 7.3188 0.00000
64 7.3496 0.00000
65 8.2212 0.00000
66 8.2689 0.00000
67 8.6076 0.00000
68 8.6455 0.00000
69 9.2038 0.00000
70 9.2209 0.00000
71 9.4039 0.00000
72 9.4358 0.00000
73 9.6313 0.00000
74 9.6941 0.00000
75 9.7428 0.00000
76 9.7560 0.00000
77 10.5705 0.00000
78 10.5929 0.00000
79 10.9396 0.00000
80 10.9512 0.00000
81 11.1770 0.00000
82 11.1885 0.00000
83 11.3288 0.00000
84 11.4385 0.00000
85 11.6679 0.00000
86 12.0267 0.00000
87 12.3174 0.00000
88 12.6393 0.00000
89 12.8386 0.00000
90 13.1014 0.00000
91 13.3276 0.00000
92 13.4660 0.00000
93 13.5091 0.00000
94 13.7437 0.00000
95 14.0454 0.00000
96 14.1631 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -20.8593 1.00000
2 -20.8593 1.00000
3 -18.5917 1.00000
4 -18.5917 1.00000
5 -18.5723 1.00000
6 -18.5721 1.00000
7 -15.9387 1.00000
8 -15.9387 1.00000
9 -15.9096 1.00000
10 -15.9087 1.00000
11 -15.8686 1.00000
12 -15.8686 1.00000
13 -13.3552 1.00000
14 -13.3552 1.00000
15 -12.2024 1.00000
16 -12.2021 1.00000
17 -11.5697 1.00000
18 -11.5695 1.00000
19 -11.4325 1.00000
20 -11.4312 1.00000
21 -9.2717 1.00000
22 -9.2717 1.00000
23 -9.0964 1.00000
24 -9.0964 1.00000
25 -7.0647 1.00000
26 -7.0646 1.00000
27 -6.4896 1.00000
28 -6.4870 1.00000
29 -4.8223 1.00000
30 -4.8223 1.00000
31 -4.8027 1.00000
32 -4.8019 1.00000
33 -2.8131 1.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 3
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 4
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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pseudopotential strength for first ion, spin component: 3
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pseudopotential strength for first ion, spin component: 4
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 3
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total augmentation occupancy for first ion, spin component: 4
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
----------------------------------------
1 0.844 1.760 0.000 2.604
2 1.226 2.788 0.000 4.014
3 0.638 0.046 0.000 0.684
4 0.637 0.046 0.000 0.683
5 0.637 0.046 0.000 0.683
6 0.599 0.080 0.000 0.679
7 0.599 0.080 0.000 0.679
8 0.594 0.080 0.000 0.674
9 1.511 0.502 9.847 11.860
10 1.506 2.891 0.008 4.405
11 1.506 2.891 0.008 4.405
12 1.506 2.877 0.008 4.391
------------------------------------------------
tot 11.802 14.087 9.872 35.761
magnetization (x)
# of ion s p d tot
----------------------------------------
1 0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 -0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.000 -0.000 0.000
12 0.000 0.000 -0.000 0.000
------------------------------------------------
tot 0.000 -0.000 0.000 0.000
magnetization (y)
# of ion s p d tot
----------------------------------------
1 0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 -0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.000 -0.000 0.000
12 0.000 0.000 -0.000 0.000
------------------------------------------------
tot 0.000 -0.000 0.000 0.000
magnetization (z)
# of ion s p d tot
----------------------------------------
1 0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 -0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.000 -0.000 0.000
12 0.000 0.000 -0.000 0.000
------------------------------------------------
tot 0.000 -0.000 0.000 0.000
FORLOC: cpu time 0.0080: real time 0.0083
FORHF : cpu time 2316.8208: real time 2318.2990
FORNL : cpu time 0.6440: real time 0.6429
STRESS: cpu time 22.3214: real time 22.3374
FORCOR: cpu time 0.2240: real time 0.2226
OFIELD: cpu time 0.0000: real time 0.0018
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 46.46596 46.46596 46.46596
Ewald -631.85511 -642.25523 -667.21442 -0.07437 -0.09326 21.50540
Hartree 355.37972 357.91518 342.43606 -0.04923 -0.05747 12.72691
E(xc) -154.48755 -154.50196 -154.55266 -0.00019 0.00001 0.04834
Local -621.44707 -610.60168 -571.48023 0.12527 0.14513 -33.78004
n-local 533.68740 530.83680 530.77809 -0.00161 0.00004 0.33595
augment 11.61895 11.58002 11.47211 -0.00005 0.00002 0.00824
Kinetic 582.25814 581.83175 583.56868 0.00041 0.00440 -0.72368
Fock NaN NaN NaN NaN NaN NaN
-------------------------------------------------------------------------------------
Total NaN NaN NaN NaN NaN NaN
in kB NaN NaN NaN NaN NaN NaN
external pressure = NaN kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 248.50
direct lattice vectors reciprocal lattice vectors
6.290120125 0.000000000 0.000000000 0.158979476 -0.000001969 0.001001495
0.000077694 6.273890018 0.000000000 0.000000000 0.159390744 0.000003893
-0.039667571 -0.000153793 6.296915042 0.000000000 0.000000000 0.158807923
length of vectors
6.290120125 6.273890018 6.297039986 0.158982630 0.159390744 0.158807923
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.889E+02 -.818E-01 0.171E+02 -.969E+02 0.863E-01 -.179E+02 0.731E+01 -.332E-02 0.825E+00
-.422E+02 -.768E-02 0.335E+01 0.412E+02 0.321E-02 -.333E+01 0.141E+01 0.129E-02 0.672E-01
0.171E+02 0.540E-01 0.496E+02 -.184E+02 -.616E-01 -.550E+02 0.135E+01 0.779E-02 0.547E+01
0.253E+02 -.390E+02 -.177E+02 -.275E+02 0.435E+02 0.200E+02 0.223E+01 -.458E+01 -.241E+01
0.253E+02 0.389E+02 -.178E+02 -.275E+02 -.434E+02 0.202E+02 0.224E+01 0.457E+01 -.242E+01
-.271E+02 -.493E+02 0.271E+02 0.300E+02 0.546E+02 -.298E+02 -.297E+01 -.554E+01 0.275E+01
-.270E+02 0.493E+02 0.270E+02 0.299E+02 -.546E+02 -.296E+02 -.296E+01 0.555E+01 0.273E+01
-.145E+02 -.753E-01 -.586E+02 0.162E+02 0.820E-01 0.648E+02 -.182E+01 -.679E-02 -.648E+01
-.318E+02 0.635E-01 -.104E+02 0.304E+02 -.626E-01 0.101E+02 0.126E+01 -.872E-03 0.335E+00
-.110E+02 0.715E-01 0.416E+01 0.110E+02 -.738E-01 -.408E+01 0.378E-01 0.224E-02 -.806E-01
-.128E+02 -.220E-01 -.173E+02 0.128E+02 0.215E-01 0.179E+02 0.179E-01 0.455E-03 -.501E+00
0.171E+01 0.304E-01 -.695E+01 -.112E+01 -.291E-01 0.679E+01 -.618E+00 -.149E-02 0.167E+00
-----------------------------------------------------------------------------------------------
-.801E+01 0.212E-02 -.507E+00 -.151E-13 -.230E-14 -.133E-13 0.748E+01 -.182E-02 0.462E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63915 6.27350 6.27384 NaN NaN NaN
0.85821 6.27280 0.15665 NaN NaN NaN
5.40518 6.27196 5.19958 NaN NaN NaN
5.26698 0.90190 0.45292 NaN NaN NaN
5.26573 5.37368 0.45579 NaN NaN NaN
1.26776 0.84227 6.03329 NaN NaN NaN
1.26657 5.42716 6.03557 NaN NaN NaN
1.13753 -0.00001 1.16715 NaN NaN NaN
2.97634 3.13707 2.99511 NaN NaN NaN
2.64610 3.13606 6.12444 NaN NaN NaN
2.72152 0.00020 3.18965 NaN NaN NaN
6.03902 3.13830 2.81942 NaN NaN NaN
-----------------------------------------------------------------------------------
total drift: NaN NaN NaN
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.64140795 eV
energy without entropy= -60.64140795 energy(sigma->0) = -60.64140795
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.6520: real time 0.6521
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time37498.9555: real time37543.5299
4ORBIT: cpu time 0.0000: real time 0.0000
Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0000125
l= 1
0.0000000 -0.0000025 -0.0000019
-0.0000025 0.0000000 -0.0000019
-0.0000019 -0.0000019 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 2 E_soc: -0.0000472
l= 1
0.0000000 -0.0000074 -0.0000080
-0.0000074 0.0000000 -0.0000082
-0.0000080 -0.0000082 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 3 E_soc: -0.0000000
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 4 E_soc: -0.0000000
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 5 E_soc: -0.0000000
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 6 E_soc: -0.0000001
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 7 E_soc: -0.0000001
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 8 E_soc: -0.0000001
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 9 E_soc: -0.7842802
l= 1
0.0000000 -0.0631413 -0.0667496
-0.0631413 0.0000000 -0.0663673
-0.0667496 -0.0663673 0.0000000
l= 2
0.0000000 -0.0129683 0.0000000 -0.0129507 -0.0523142
-0.0129683 0.0000000 -0.0392559 -0.0129770 -0.0130913
0.0000000 -0.0392559 0.0000000 -0.0392378 0.0000000
-0.0129507 -0.0129770 -0.0392378 0.0000000 -0.0130866
-0.0523142 -0.0130913 0.0000000 -0.0130866 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 10 E_soc: -0.2591640
l= 1
0.0000000 -0.0441585 -0.0405502
-0.0441585 0.0000000 -0.0448888
-0.0405502 -0.0448888 0.0000000
l= 2
0.0000000 -0.0000023 0.0000000 -0.0000031 -0.0000054
-0.0000023 0.0000000 0.0000183 -0.0000076 -0.0000035
0.0000000 0.0000183 0.0000000 0.0000225 0.0000000
-0.0000031 -0.0000076 0.0000225 0.0000000 -0.0000034
-0.0000054 -0.0000035 0.0000000 -0.0000034 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 11 E_soc: -0.2600652
l= 1
0.0000000 -0.0446016 -0.0449405
-0.0446016 0.0000000 -0.0405099
-0.0449405 -0.0405099 0.0000000
l= 2
0.0000000 -0.0000076 0.0000000 -0.0000028 0.0000199
-0.0000076 0.0000000 0.0000047 -0.0000018 0.0000108
0.0000000 0.0000047 0.0000000 -0.0000032 0.0000000
-0.0000028 -0.0000018 -0.0000032 0.0000000 -0.0000005
0.0000199 0.0000108 0.0000000 -0.0000005 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 12 E_soc: -0.2671228
l= 1
0.0000000 -0.0405026 -0.0464082
-0.0405026 0.0000000 -0.0466728
-0.0464082 -0.0466728 0.0000000
l= 2
0.0000000 -0.0000018 0.0000000 -0.0000066 0.0000179
-0.0000018 0.0000000 -0.0000020 -0.0000019 -0.0000008
0.0000000 -0.0000020 0.0000000 0.0000056 0.0000000
-0.0000066 -0.0000019 0.0000056 0.0000000 0.0000118
0.0000179 -0.0000008 0.0000000 0.0000118 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
total charge
# of ion s p d tot
----------------------------------------
1 0.844 1.760 0.000 2.604
2 1.226 2.788 0.000 4.014
3 0.638 0.046 0.000 0.684
4 0.637 0.046 0.000 0.683
5 0.637 0.046 0.000 0.683
6 0.599 0.080 0.000 0.679
7 0.599 0.080 0.000 0.679
8 0.594 0.080 0.000 0.674
9 1.511 0.502 9.847 11.860
10 1.506 2.891 0.008 4.405
11 1.506 2.891 0.008 4.405
12 1.506 2.877 0.008 4.391
------------------------------------------------
tot 11.802 14.087 9.872 35.761
magnetization (x)
# of ion s p d tot
----------------------------------------
1 0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 -0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.000 -0.000 0.000
12 0.000 0.000 -0.000 0.000
------------------------------------------------
tot 0.000 -0.000 0.000 0.000
magnetization (y)
# of ion s p d tot
----------------------------------------
1 0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 -0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.000 -0.000 0.000
12 0.000 0.000 -0.000 0.000
------------------------------------------------
tot 0.000 -0.000 0.000 0.000
magnetization (z)
# of ion s p d tot
----------------------------------------
1 0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 -0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.000 -0.000 0.000
12 0.000 0.000 -0.000 0.000
------------------------------------------------
tot 0.000 -0.000 0.000 0.000
total amount of memory used by VASP on root node 2517858. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 1591607. kBytes
fftplans : 3356. kBytes
grid : 24772. kBytes
one-center: 746. kBytes
HF : 324. kBytes
nonlr-proj: 2906. kBytes
wavefun : 864147. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 38001.242
User time (sec): 37854.186
System time (sec): 147.057
Elapsed time (sec): 38079.880
Maximum memory used (kb): 2477288.
Average memory used (kb): 0.
Minor page faults: 30598713
Major page faults: 0
Voluntary context switches: 2770