paper/data/MAPI/HSE06/OUTCAR
vasp.5.4.1 24Jun15 (build Nov 25 2015 16:01:35) complex
executed on CrayXC-Intel date 2016.05.09 11:24:35
running on 384 total cores
distrk: each k-point on 24 cores, 16 groups
distr: one band on NCORES_PER_BAND= 6 cores, 4 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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 selected ISYM=2 for HF type calculation. This will symmetrize |
| the charge density but not the exchange potential. |
| I suggest to use ISYM=3 instead. This uses symmetry to obtain |
| the orbitals at all k-points in the Brillouine zone, but does not |
| apply symmetry to the Hartree potential directly. |
| The resultant charge might have lower symmetry than the crystal, |
| but at least, Hartree and exchange are fully compatible. |
| |
-----------------------------------------------------------------------------
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
velocities in cartesian coordinates
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
LATTYP: Found a simple monoclinic cell.
ALAT = 6.2901201248
B/A-ratio = 0.9974197462
C/A-ratio = 1.4105278383
COS(beta) = -0.7044835581
Lattice vectors:
A1 = ( -6.2901201248, 0.0000000000, 0.0000000000)
A2 = ( -0.0000776940, -6.2738900180, 0.0000000000)
A3 = ( 6.2504525538, -0.0001537931, 6.2969150416)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatically generated mesh. SCF:112, k
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 732 k-points in 1st BZ
the following 732 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
0.000000 0.166667 0.000000 0.00462963 5 t-inv F
0.166667 0.166667 0.000000 0.00462963 6 t-inv F
0.333333 0.166667 0.000000 0.00462963 7 t-inv F
0.500000 0.166667 0.000000 0.00462963 8 t-inv F
-0.333333 0.166667 0.000000 0.00462963 9 t-inv F
-0.166667 0.166667 0.000000 0.00462963 10 t-inv F
0.000000 0.333333 0.000000 0.00462963 11 t-inv F
0.166667 0.333333 0.000000 0.00462963 12 t-inv F
0.333333 0.333333 0.000000 0.00462963 13 t-inv F
0.500000 0.333333 0.000000 0.00462963 14 t-inv F
-0.333333 0.333333 0.000000 0.00462963 15 t-inv F
-0.166667 0.333333 0.000000 0.00462963 16 t-inv F
0.000000 0.500000 0.000000 0.00462963 17 t-inv F
0.166667 0.500000 0.000000 0.00462963 18 t-inv F
0.333333 0.500000 0.000000 0.00462963 19 t-inv F
0.500000 0.500000 0.000000 0.00462963 20 t-inv F
0.000000 0.000000 0.166667 0.00462963 21 t-inv F
0.166667 0.000000 0.166667 0.00462963 22 t-inv F
0.333333 0.000000 0.166667 0.00462963 23 t-inv F
0.500000 0.000000 0.166667 0.00462963 24 t-inv F
-0.333333 0.000000 0.166667 0.00462963 25 t-inv F
-0.166667 0.000000 0.166667 0.00462963 26 t-inv F
0.000000 0.166667 0.166667 0.00462963 27 t-inv F
0.166667 0.166667 0.166667 0.00462963 28 t-inv F
0.333333 0.166667 0.166667 0.00462963 29 t-inv F
0.500000 0.166667 0.166667 0.00462963 30 t-inv F
-0.333333 0.166667 0.166667 0.00462963 31 t-inv F
-0.166667 0.166667 0.166667 0.00462963 32 t-inv F
0.000000 0.333333 0.166667 0.00462963 33 t-inv F
0.166667 0.333333 0.166667 0.00462963 34 t-inv F
0.333333 0.333333 0.166667 0.00462963 35 t-inv F
0.500000 0.333333 0.166667 0.00462963 36 t-inv F
-0.333333 0.333333 0.166667 0.00462963 37 t-inv F
-0.166667 0.333333 0.166667 0.00462963 38 t-inv F
0.000000 0.500000 0.166667 0.00462963 39 t-inv F
0.166667 0.500000 0.166667 0.00462963 40 t-inv F
0.333333 0.500000 0.166667 0.00462963 41 t-inv F
0.500000 0.500000 0.166667 0.00462963 42 t-inv F
-0.333333 0.500000 0.166667 0.00462963 43 t-inv F
-0.166667 0.500000 0.166667 0.00462963 44 t-inv F
0.000000 -0.333333 0.166667 0.00462963 45 t-inv F
0.166667 -0.333333 0.166667 0.00462963 46 t-inv F
0.333333 -0.333333 0.166667 0.00462963 47 t-inv F
0.500000 -0.333333 0.166667 0.00462963 48 t-inv F
-0.333333 -0.333333 0.166667 0.00462963 49 t-inv F
-0.166667 -0.333333 0.166667 0.00462963 50 t-inv F
0.000000 -0.166667 0.166667 0.00462963 51 t-inv F
0.166667 -0.166667 0.166667 0.00462963 52 t-inv F
0.333333 -0.166667 0.166667 0.00462963 53 t-inv F
0.500000 -0.166667 0.166667 0.00462963 54 t-inv F
-0.333333 -0.166667 0.166667 0.00462963 55 t-inv F
-0.166667 -0.166667 0.166667 0.00462963 56 t-inv F
0.000000 0.000000 0.333333 0.00462963 57 t-inv F
0.166667 0.000000 0.333333 0.00462963 58 t-inv F
0.333333 0.000000 0.333333 0.00462963 59 t-inv F
0.500000 0.000000 0.333333 0.00462963 60 t-inv F
-0.333333 0.000000 0.333333 0.00462963 61 t-inv F
-0.166667 0.000000 0.333333 0.00462963 62 t-inv F
0.000000 0.166667 0.333333 0.00462963 63 t-inv F
0.166667 0.166667 0.333333 0.00462963 64 t-inv F
0.333333 0.166667 0.333333 0.00462963 65 t-inv F
0.500000 0.166667 0.333333 0.00462963 66 t-inv F
-0.333333 0.166667 0.333333 0.00462963 67 t-inv F
-0.166667 0.166667 0.333333 0.00462963 68 t-inv F
0.000000 0.333333 0.333333 0.00462963 69 t-inv F
0.166667 0.333333 0.333333 0.00462963 70 t-inv F
0.333333 0.333333 0.333333 0.00462963 71 t-inv F
0.500000 0.333333 0.333333 0.00462963 72 t-inv F
-0.333333 0.333333 0.333333 0.00462963 73 t-inv F
-0.166667 0.333333 0.333333 0.00462963 74 t-inv F
0.000000 0.500000 0.333333 0.00462963 75 t-inv F
0.166667 0.500000 0.333333 0.00462963 76 t-inv F
0.333333 0.500000 0.333333 0.00462963 77 t-inv F
0.500000 0.500000 0.333333 0.00462963 78 t-inv F
-0.333333 0.500000 0.333333 0.00462963 79 t-inv F
-0.166667 0.500000 0.333333 0.00462963 80 t-inv F
0.000000 -0.333333 0.333333 0.00462963 81 t-inv F
0.166667 -0.333333 0.333333 0.00462963 82 t-inv F
0.333333 -0.333333 0.333333 0.00462963 83 t-inv F
0.500000 -0.333333 0.333333 0.00462963 84 t-inv F
-0.333333 -0.333333 0.333333 0.00462963 85 t-inv F
-0.166667 -0.333333 0.333333 0.00462963 86 t-inv F
0.000000 -0.166667 0.333333 0.00462963 87 t-inv F
0.166667 -0.166667 0.333333 0.00462963 88 t-inv F
0.333333 -0.166667 0.333333 0.00462963 89 t-inv F
0.500000 -0.166667 0.333333 0.00462963 90 t-inv F
-0.333333 -0.166667 0.333333 0.00462963 91 t-inv F
-0.166667 -0.166667 0.333333 0.00462963 92 t-inv F
0.000000 0.000000 0.500000 0.00462963 93 t-inv F
0.166667 0.000000 0.500000 0.00462963 94 t-inv F
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-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The number of bands has been changed from the values supplied |
| in the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 50 now NBANDS = 52 |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 628 k-points in BZ NKDIM = 732 number of bands NBANDS= 52
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 = Name
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 = F non collinear calculations
LSORBIT = F 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 = 1 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 = 2 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 = 0.01
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.48E-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 = PE 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-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 27
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
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
k-points in units of 2pi/SCALE and weight: Automatically generated mesh. SCF:112, k
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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
--------------------------------------------------------------------------------------------------------
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k-point ** : 0.5000 0.5000 0.3300 plane waves: 6280
k-point ** : 0.5000 0.5000 0.3350 plane waves: 6278
k-point ** : 0.5000 0.5000 0.3400 plane waves: 6282
k-point ** : 0.5000 0.5000 0.3450 plane waves: 6288
k-point ** : 0.5000 0.5000 0.3500 plane waves: 6290
k-point ** : 0.5000 0.5000 0.3550 plane waves: 6286
k-point ** : 0.5000 0.5000 0.3600 plane waves: 6289
k-point ** : 0.5000 0.5000 0.3650 plane waves: 6290
k-point ** : 0.5000 0.5000 0.3700 plane waves: 6288
k-point ** : 0.5000 0.5000 0.3750 plane waves: 6280
k-point ** : 0.5000 0.5000 0.3800 plane waves: 6275
k-point ** : 0.5000 0.5000 0.3850 plane waves: 6274
k-point ** : 0.5000 0.5000 0.3900 plane waves: 6276
k-point ** : 0.5000 0.5000 0.3950 plane waves: 6272
k-point ** : 0.5000 0.5000 0.4000 plane waves: 6276
k-point ** : 0.5000 0.5000 0.4050 plane waves: 6274
k-point ** : 0.5000 0.5000 0.4100 plane waves: 6272
k-point ** : 0.5000 0.5000 0.4150 plane waves: 6271
k-point ** : 0.5000 0.5000 0.4200 plane waves: 6272
k-point ** : 0.5000 0.5000 0.4250 plane waves: 6272
k-point ** : 0.5000 0.5000 0.4300 plane waves: 6274
k-point ** : 0.5000 0.5000 0.4350 plane waves: 6268
k-point ** : 0.5000 0.5000 0.4400 plane waves: 6264
k-point ** : 0.5000 0.5000 0.4450 plane waves: 6264
k-point ** : 0.5000 0.5000 0.4500 plane waves: 6262
k-point ** : 0.5000 0.5000 0.4550 plane waves: 6266
k-point ** : 0.5000 0.5000 0.4600 plane waves: 6263
k-point ** : 0.5000 0.5000 0.4650 plane waves: 6260
k-point ** : 0.5000 0.5000 0.4700 plane waves: 6260
k-point ** : 0.5000 0.5000 0.4750 plane waves: 6262
k-point ** : 0.5000 0.5000 0.4800 plane waves: 6264
k-point ** : 0.5000 0.5000 0.4850 plane waves: 6268
k-point ** : 0.5000 0.5000 0.4900 plane waves: 6268
k-point ** : 0.5000 0.5000 0.4950 plane waves: 6272
k-point ** : 0.5000 0.5000 0.5000 plane waves: 6272
maximum and minimum number of plane-waves per node : 1098 1015
maximum number of plane-waves: 6366
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
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
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
real space projection operators:
total allocation : 795.51 KBytes
max/ min on nodes : 147.30 115.20
Maximum index for augmentation-charges in exchange 167
SETUP_FOCK is finished
total amount of memory used by VASP on root node 984305. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 503015. kBytes
fftplans : 1951. kBytes
grid : 3741. kBytes
one-center: 31. kBytes
HF : 46. kBytes
nonlr-proj: 357. kBytes
wavefun : 445164. 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
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 0.0120: real time 0.0127
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0790
SETDIJ: cpu time 0.1480: real time 0.1463
TRIAL : cpu time 4.4843: real time 4.4903
CORREC: cpu time 0.0120: real time 0.0132
--------------------------------------------
LOOP: cpu time 4.9003: real time 4.9250
eigenvalue-minimisations :115552
total energy-change (2. order) : 0.2042586E+04 (-0.1188058E+05)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
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 = 31.89644362
PAW double counting = 2588.52035627 -2506.37953631
entropy T*S EENTRO = -0.00017803
eigenvalues EBANDS = 1754.15624071
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = 2042.58576837 eV
energy without entropy = 2042.58594640 energy(sigma->0) = 2042.58585738
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 3.7122: real time 3.7138
CORREC: cpu time 0.0040: real time 0.0041
--------------------------------------------
LOOP: cpu time 3.7242: real time 3.7286
eigenvalue-minimisations : 86852
total energy-change (2. order) :-0.1569660E+04 (-0.1317780E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
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 = 31.89644362
PAW double counting = 2588.52035627 -2506.37953631
entropy T*S EENTRO = -0.00015464
eigenvalues EBANDS = 184.49593066
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = 472.92548170 eV
energy without entropy = 472.92563634 energy(sigma->0) = 472.92555902
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 3.6122: real time 3.6144
CORREC: cpu time 0.0040: real time 0.0042
--------------------------------------------
LOOP: cpu time 3.6202: real time 3.6255
eigenvalue-minimisations : 82176
total energy-change (2. order) :-0.3909389E+03 (-0.3493824E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
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 = 31.89644362
PAW double counting = 2588.52035627 -2506.37953631
entropy T*S EENTRO = -0.00005224
eigenvalues EBANDS = -206.44302999
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = 81.98662345 eV
energy without entropy = 81.98667569 energy(sigma->0) = 81.98664957
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 3.6242: real time 3.6263
CORREC: cpu time 0.0000: real time 0.0027
--------------------------------------------
LOOP: cpu time 3.6282: real time 3.6357
eigenvalue-minimisations : 83772
total energy-change (2. order) :-0.4644301E+02 (-0.4547558E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
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 = 31.89644362
PAW double counting = 2588.52035627 -2506.37953631
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -252.88608948
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = 35.54361620 eV
energy without entropy = 35.54361620 energy(sigma->0) = 35.54361620
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 3.6002: real time 3.6016
CORREC: cpu time 0.0000: real time 0.0026
CHARGE: cpu time 0.0200: real time 0.0187
--------------------------------------------
LOOP: cpu time 3.6242: real time 3.6276
eigenvalue-minimisations : 83408
total energy-change (2. order) :-0.2290605E+01 (-0.2283376E+01)
number of electron 49.9999995 magnetization
augmentation part 1.3365845 magnetization
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 = 31.89644362
PAW double counting = 2588.52035627 -2506.37953631
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -255.17669476
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = 33.25301092 eV
energy without entropy = 33.25301092 energy(sigma->0) = 33.25301092
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0785
SETDIJ: cpu time 0.1560: real time 0.1574
TRIAL : cpu time 570.6997: real time 571.0581
CORREC: cpu time 573.9999: real time 574.3652
CHARGE: cpu time 0.0160: real time 0.0182
--------------------------------------------
LOOP: cpu time 1144.9556: real time 1145.6813
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9110300E+02 (-0.1205166E+01)
number of electron 49.9999995 magnetization
augmentation part 1.4413562 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1031.34015590
-exchange EXHF = 94.80207602
-V(xc)+E(xc) XCENC = 34.31506916
PAW double counting = 5189.87543393 -5106.37826017
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -429.29359695
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -57.84999338 eV
energy without entropy = -57.84999338 energy(sigma->0) = -57.84999338
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0785
SETDIJ: cpu time 0.1440: real time 0.1436
TRIAL : cpu time 570.6237: real time 571.0057
CORREC: cpu time 573.9119: real time 574.2779
CHARGE: cpu time 0.0240: real time 0.0215
--------------------------------------------
LOOP: cpu time 1144.7835: real time 1145.5446
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1201461E+01 (-0.5690373E+00)
number of electron 49.9999995 magnetization
augmentation part 1.1556966 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1054.27140631
-exchange EXHF = 95.45287050
-V(xc)+E(xc) XCENC = 34.84206673
PAW double counting = 4981.67969893 -4897.93403216
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.99009306
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.05145485 eV
energy without entropy = -59.05145485 energy(sigma->0) = -59.05145485
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0788
SETDIJ: cpu time 0.1560: real time 0.1566
TRIAL : cpu time 570.5357: real time 570.9246
CORREC: cpu time 573.8799: real time 574.2430
CHARGE: cpu time 0.0160: real time 0.0173
--------------------------------------------
LOOP: cpu time 1144.6675: real time 1145.4324
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5716465E+00 (-0.1949854E+00)
number of electron 49.9999995 magnetization
augmentation part 1.1407217 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1047.83167854
-exchange EXHF = 95.64753421
-V(xc)+E(xc) XCENC = 34.63892404
PAW double counting = 4730.00655754 -4647.03871587
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -415.21516322
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.62310132 eV
energy without entropy = -59.62310132 energy(sigma->0) = -59.62310132
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0760: real time 0.0788
SETDIJ: cpu time 0.1400: real time 0.1369
TRIAL : cpu time 570.0876: real time 570.4506
CORREC: cpu time 573.8599: real time 574.2222
CHARGE: cpu time 0.0200: real time 0.0170
--------------------------------------------
LOOP: cpu time 1144.1875: real time 1144.9304
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1980418E+00 (-0.3999681E-01)
number of electron 49.9999995 magnetization
augmentation part 1.1797877 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1052.57343862
-exchange EXHF = 95.98854567
-V(xc)+E(xc) XCENC = 34.85023170
PAW double counting = 4515.91976783 -4433.10616111
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -411.06952911
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.82114311 eV
energy without entropy = -59.82114311 energy(sigma->0) = -59.82114311
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0788
SETDIJ: cpu time 0.1560: real time 0.1564
TRIAL : cpu time 570.5877: real time 570.9659
CORREC: cpu time 574.2119: real time 574.5731
CHARGE: cpu time 0.0160: real time 0.0169
--------------------------------------------
LOOP: cpu time 1145.0516: real time 1145.7955
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4007215E-01 (-0.1180028E-01)
number of electron 49.9999995 magnetization
augmentation part 1.1599588 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1055.39043282
-exchange EXHF = 96.07286506
-V(xc)+E(xc) XCENC = 34.93225189
PAW double counting = 4467.42648017 -4384.48968097
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.58213913
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.86121526 eV
energy without entropy = -59.86121526 energy(sigma->0) = -59.86121526
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0760: real time 0.0788
SETDIJ: cpu time 0.1600: real time 0.1582
TRIAL : cpu time 570.4957: real time 570.8754
CORREC: cpu time 574.2439: real time 574.6062
CHARGE: cpu time 0.0200: real time 0.0182
--------------------------------------------
LOOP: cpu time 1144.9996: real time 1145.7417
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1180009E-01 (-0.4153510E-02)
number of electron 49.9999995 magnetization
augmentation part 1.1657420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1053.38861716
-exchange EXHF = 96.05062178
-V(xc)+E(xc) XCENC = 34.88306993
PAW double counting = 4461.23171435 -4378.31595198
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.50329280
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.87301536 eV
energy without entropy = -59.87301536 energy(sigma->0) = -59.87301536
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0789
SETDIJ: cpu time 0.1560: real time 0.1559
TRIAL : cpu time 570.7677: real time 571.1420
CORREC: cpu time 574.2599: real time 574.6227
CHARGE: cpu time 0.0200: real time 0.0203
--------------------------------------------
LOOP: cpu time 1145.2836: real time 1146.0244
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4150065E-02 (-0.1061461E-02)
number of electron 49.9999995 magnetization
augmentation part 1.1670772 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1054.32897188
-exchange EXHF = 96.09196496
-V(xc)+E(xc) XCENC = 34.91703716
PAW double counting = 4473.51471204 -4390.58576761
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.65558063
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.87716542 eV
energy without entropy = -59.87716542 energy(sigma->0) = -59.87716542
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0788
SETDIJ: cpu time 0.1560: real time 0.1566
TRIAL : cpu time 571.0957: real time 571.4692
CORREC: cpu time 573.7479: real time 574.1094
CHARGE: cpu time 0.0160: real time 0.0173
--------------------------------------------
LOOP: cpu time 1145.0956: real time 1145.8361
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1058273E-02 (-0.2684394E-03)
number of electron 49.9999995 magnetization
augmentation part 1.1645027 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1054.76360357
-exchange EXHF = 96.11534345
-V(xc)+E(xc) XCENC = 34.93642416
PAW double counting = 4486.67313657 -4403.75041997
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.25854487
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.87822370 eV
energy without entropy = -59.87822370 energy(sigma->0) = -59.87822370
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0788
SETDIJ: cpu time 0.1080: real time 0.1118
TRIAL : cpu time 570.9397: real time 571.3190
CORREC: cpu time 573.9879: real time 574.3485
CHARGE: cpu time 0.0160: real time 0.0178
--------------------------------------------
LOOP: cpu time 1145.1356: real time 1145.9253
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2691740E-03 (-0.9767242E-04)
number of electron 49.9999995 magnetization
augmentation part 1.1666249 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1054.57422873
-exchange EXHF = 96.11540455
-V(xc)+E(xc) XCENC = 34.93358392
PAW double counting = 4493.63954987 -4410.72634476
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.43589825
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.87849287 eV
energy without entropy = -59.87849287 energy(sigma->0) = -59.87849287
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0789
SETDIJ: cpu time 0.1440: real time 0.1459
TRIAL : cpu time 570.8717: real time 571.2421
CORREC: cpu time 574.0599: real time 574.4220
CHARGE: cpu time 0.0160: real time 0.0170
--------------------------------------------
LOOP: cpu time 1145.1756: real time 1145.9205
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9754173E-04 (-0.3308030E-04)
number of electron 49.9999995 magnetization
augmentation part 1.1662984 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1054.74227235
-exchange EXHF = 96.11985034
-V(xc)+E(xc) XCENC = 34.93882971
PAW double counting = 4496.97432199 -4414.05746850
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.28129214
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.87859041 eV
energy without entropy = -59.87859041 energy(sigma->0) = -59.87859041
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0788
SETDIJ: cpu time 0.1480: real time 0.1458
TRIAL : cpu time 570.7637: real time 571.1502
CORREC: cpu time 573.8799: real time 574.2415
CHARGE: cpu time 0.0160: real time 0.0167
--------------------------------------------
LOOP: cpu time 1144.8876: real time 1145.6479
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3313847E-04 (-0.8533974E-05)
number of electron 49.9999995 magnetization
augmentation part 1.1664990 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1054.71947065
-exchange EXHF = 96.12096039
-V(xc)+E(xc) XCENC = 34.93909522
PAW double counting = 4497.90158637 -4414.98633241
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.30390300
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.87862355 eV
energy without entropy = -59.87862355 energy(sigma->0) = -59.87862355
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0789
SETDIJ: cpu time 0.1440: real time 0.1443
TRIAL : cpu time 570.4236: real time 570.8038
CORREC: cpu time 573.6559: real time 574.0164
CHARGE: cpu time 0.0160: real time 0.0187
--------------------------------------------
LOOP: cpu time 1144.3195: real time 1145.0878
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8428917E-05 (-0.2041864E-05)
number of electron 49.9999995 magnetization
augmentation part 1.1665486 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1054.72953323
-exchange EXHF = 96.12184447
-V(xc)+E(xc) XCENC = 34.93977010
PAW double counting = 4497.69297758 -4414.77760897
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.29552246
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.87863198 eV
energy without entropy = -59.87863198 energy(sigma->0) = -59.87863198
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0789
SETDIJ: cpu time 0.1560: real time 0.1565
TRIAL : cpu time 570.9597: real time 571.3457
CORREC: cpu time 573.7559: real time 574.1153
CHARGE: cpu time 0.0160: real time 0.0167
--------------------------------------------
LOOP: cpu time 1144.9716: real time 1145.7179
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2063591E-05 (-0.4141893E-06)
number of electron 49.9999995 magnetization
augmentation part 1.1665699 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1054.72178154
-exchange EXHF = 96.12172239
-V(xc)+E(xc) XCENC = 34.93960124
PAW double counting = 4497.35699847 -4414.44170459
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.30291055
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.87863404 eV
energy without entropy = -59.87863404 energy(sigma->0) = -59.87863404
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0789
SETDIJ: cpu time 0.1320: real time 0.1334
TRIAL : cpu time 570.7157: real time 571.0908
CORREC: cpu time 573.6158: real time 573.9747
CHARGE: cpu time 0.0200: real time 0.0209
--------------------------------------------
LOOP: cpu time 1144.5635: real time 1145.3259
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4240592E-06 (-0.9964958E-07)
number of electron 49.9999995 magnetization
augmentation part 1.1665695 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1054.71906122
-exchange EXHF = 96.12162575
-V(xc)+E(xc) XCENC = 34.93951528
PAW double counting = 4497.16004026 -4414.24476366
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.30543140
atomic energy EATOM = 3085.02549808
---------------------------------------------------
free energy TOTEN = -59.87863447 eV
energy without entropy = -59.87863447 energy(sigma->0) = -59.87863447
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8412
the core state eigenenergies are
1- 1s -49.6763
2- 1s -64.9166
3-
4-
5-
6-
7-
8-
9- 1s -89.8749 2s -89.6963 2p -89.6963 3s -89.6963 3p -89.6963
3d -89.6963 4s -89.6963 4p -89.6963 4d -89.6963 4f -89.6963
5s -89.6963 5p -89.6963
10- 1s -89.9679 2s -90.1299 2p -90.1299 3s -90.1299 3p -90.1299
3d -90.1299 4s -90.1299 4p -90.1299 4d -90.1299
11- 1s -89.9052 2s -90.0673 2p -90.0673 3s -90.0673 3p -90.0673
3d -90.0673 4s -90.0673 4p -90.0673 4d -90.0673
12- 1s -89.6039 2s -89.7547 2p -89.7547 3s -89.7547 3p -89.7547
3d -89.7547 4s -89.7547 4p -89.7547 4d -89.7547
E-fermi : 1.4140 XC(G=0): -6.3696 alpha+bet : -7.1939
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -17.1452 2.00000
4 -17.0972 2.00000
5 -17.0792 2.00000
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22 -0.5259 2.00000
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52 14.9831 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
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19 -2.1921 2.00000
20 -0.6169 2.00000
21 -0.6039 2.00000
22 -0.5183 2.00000
23 -0.3340 2.00000
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33 8.3136 0.00000
34 8.4294 0.00000
35 9.2045 0.00000
36 9.4237 0.00000
37 9.6612 0.00000
38 9.7405 0.00000
39 10.5890 0.00000
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41 11.1808 0.00000
42 11.3355 0.00000
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44 12.3057 0.00000
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k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -20.8438 2.00000
2 -17.1698 2.00000
3 -17.1365 2.00000
4 -17.0972 2.00000
5 -17.0797 2.00000
6 -17.0754 2.00000
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14 -6.5649 2.00000
15 -4.8053 2.00000
16 -4.7858 2.00000
17 -2.7203 2.00000
18 -2.7038 2.00000
19 -1.4090 2.00000
20 -0.6690 2.00000
21 -0.5566 2.00000
22 -0.4793 2.00000
23 -0.3132 2.00000
24 -0.2824 2.00000
25 -0.0189 2.00000
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33 8.2006 0.00000
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35 8.7707 0.00000
36 9.4331 0.00000
37 9.6507 0.00000
38 9.7394 0.00000
39 10.5487 0.00000
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41 11.3736 0.00000
42 11.4292 0.00000
43 11.6312 0.00000
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52 14.1869 0.00000
k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8436 2.00000
2 -17.1698 2.00000
3 -17.1336 2.00000
4 -17.0972 2.00000
5 -17.0800 2.00000
6 -17.0756 2.00000
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10 -11.4834 2.00000
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33 8.0773 0.00000
34 8.4034 0.00000
35 8.5448 0.00000
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42 10.9978 0.00000
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51 14.0624 0.00000
52 14.1858 0.00000
k-point 5 : 0.0000 0.1667 0.0000
band No. band energies occupation
1 -20.8444 2.00000
2 -17.1676 2.00000
3 -17.1441 2.00000
4 -17.0974 2.00000
5 -17.0792 2.00000
6 -17.0750 2.00000
7 -13.2995 2.00000
8 -12.3277 2.00000
9 -11.6214 2.00000
10 -11.3020 2.00000
11 -9.2372 2.00000
12 -9.0908 2.00000
13 -7.0540 2.00000
14 -6.2410 2.00000
15 -4.7578 2.00000
16 -4.7291 2.00000
17 -2.8049 2.00000
18 -2.6742 2.00000
19 -2.2792 2.00000
20 -0.7293 2.00000
21 -0.6008 2.00000
22 -0.5301 2.00000
23 -0.4073 2.00000
24 -0.1273 2.00000
25 -0.0892 2.00000
26 5.7498 0.00000
27 6.2874 0.00000
28 6.5519 0.00000
29 6.9087 0.00000
30 7.0785 0.00000
31 7.2464 0.00000
32 7.6737 0.00000
33 7.9428 0.00000
34 8.4383 0.00000
35 8.9594 0.00000
36 9.5719 0.00000
37 9.7043 0.00000
38 10.0654 0.00000
39 10.3397 0.00000
40 10.5856 0.00000
41 10.8582 0.00000
42 11.1423 0.00000
43 11.7091 0.00000
44 12.1394 0.00000
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50 13.8323 0.00000
51 14.4375 0.00000
52 14.6007 0.00000
k-point 6 : 0.1667 0.1667 0.0000
band No. band energies occupation
1 -20.8441 2.00000
2 -17.1676 2.00000
3 -17.1413 2.00000
4 -17.0974 2.00000
5 -17.0794 2.00000
6 -17.0752 2.00000
7 -13.3116 2.00000
8 -12.2829 2.00000
9 -11.6203 2.00000
10 -11.3386 2.00000
11 -9.2363 2.00000
12 -9.0884 2.00000
13 -7.0562 2.00000
14 -6.4410 2.00000
15 -4.7721 2.00000
16 -4.7422 2.00000
17 -2.7853 2.00000
18 -2.4082 2.00000
19 -2.0477 2.00000
20 -0.7265 2.00000
21 -0.6428 2.00000
22 -0.5447 2.00000
23 -0.3669 2.00000
24 -0.1645 2.00000
25 -0.0952 2.00000
26 5.8325 0.00000
27 6.1935 0.00000
28 6.5327 0.00000
29 6.8990 0.00000
30 7.0332 0.00000
31 7.1238 0.00000
32 7.3427 0.00000
33 7.9773 0.00000
34 8.4171 0.00000
35 9.0052 0.00000
36 9.3159 0.00000
37 9.5415 0.00000
38 10.0037 0.00000
39 10.5166 0.00000
40 10.7461 0.00000
41 11.0067 0.00000
42 11.1292 0.00000
43 11.7073 0.00000
44 12.1143 0.00000
45 12.4713 0.00000
46 12.7140 0.00000
47 12.8435 0.00000
48 13.2890 0.00000
49 13.5456 0.00000
50 13.7949 0.00000
51 14.1569 0.00000
52 14.3751 0.00000
k-point 7 : 0.3333 0.1667 0.0000
band No. band energies occupation
1 -20.8436 2.00000
2 -17.1675 2.00000
3 -17.1355 2.00000
4 -17.0974 2.00000
5 -17.0797 2.00000
6 -17.0756 2.00000
7 -13.3346 2.00000
8 -12.1802 2.00000
9 -11.6182 2.00000
10 -11.4274 2.00000
11 -9.2343 2.00000
12 -9.0835 2.00000
13 -7.0616 2.00000
14 -6.7574 2.00000
15 -4.7998 2.00000
16 -4.7705 2.00000
17 -2.7134 2.00000
18 -2.2539 2.00000
19 -1.3818 2.00000
20 -0.7852 2.00000
21 -0.6437 2.00000
22 -0.5159 2.00000
23 -0.3419 2.00000
24 -0.1447 2.00000
25 0.0289 2.00000
26 4.9597 0.00000
27 5.9641 0.00000
28 6.2904 0.00000
29 6.8759 0.00000
30 6.9307 0.00000
31 7.3447 0.00000
32 7.7276 0.00000
33 8.1307 0.00000
34 8.2915 0.00000
35 8.8457 0.00000
36 9.4320 0.00000
37 9.5928 0.00000
38 9.8309 0.00000
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42 11.4152 0.00000
43 11.5650 0.00000
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50 13.5103 0.00000
51 13.7812 0.00000
52 14.6317 0.00000
k-point 8 : 0.5000 0.1667 0.0000
band No. band energies occupation
1 -20.8433 2.00000
2 -17.1675 2.00000
3 -17.1326 2.00000
4 -17.0974 2.00000
5 -17.0799 2.00000
6 -17.0758 2.00000
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k-point 9 : -0.3333 0.1667 0.0000
band No. band energies occupation
1 -20.8436 2.00000
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k-point 10 : -0.1667 0.1667 0.0000
band No. band energies occupation
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k-point 11 : 0.0000 0.3333 0.0000
band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
9.657 12.833 -0.000 0.001 0.009 0.000 -0.003 -0.029
12.833 17.053 -0.000 0.001 0.012 0.000 -0.004 -0.038
-0.000 -0.000 -3.915 0.000 0.000 7.636 -0.000 -0.000
0.001 0.001 0.000 -3.916 -0.002 -0.000 7.637 0.004
0.009 0.012 0.000 -0.002 -3.934 -0.000 0.004 7.672
0.000 0.000 7.636 -0.000 -0.000 -16.990 0.000 0.000
-0.003 -0.004 -0.000 7.637 0.004 0.000 -16.992 -0.009
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total augmentation occupancy for first ion, spin component: 1
8.482 -3.815 -0.000 0.010 0.063 -0.000 0.005 0.040
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0.010 -0.019 -0.000 1.714 -0.041 -0.000 0.139 0.001
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0.005 -0.004 -0.000 0.139 0.001 -0.000 0.012 0.001
0.040 -0.033 -0.000 0.001 0.143 -0.000 0.001 0.016
------------------------ 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 1.519 0.477 9.846 11.841
10 1.504 2.897 0.008 4.409
11 1.504 2.897 0.008 4.409
12 1.505 2.885 0.007 4.397
------------------------------------------------
tot 11.806 14.081 9.870 35.756
FORLOC: cpu time 0.0040: real time 0.0043
FORHF : cpu time 2022.3744: real time 2023.6513
FORNL : cpu time 0.5920: real time 0.5910
STRESS: cpu time 6.8204: real time 6.8273
FORCOR: cpu time 0.0840: real time 0.0830
OFIELD: cpu time 0.0000: real time 0.0003
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 355.18604 357.51434 342.01731 -0.04920 -0.05741 12.72040
E(xc) -154.50054 -154.51229 -154.56270 -0.00019 0.00001 0.04915
Local -620.76786 -609.60405 -570.45036 0.12510 0.14508 -33.74850
n-local 534.18164 531.26975 531.20230 -0.00149 0.00002 0.31581
augment 11.84272 11.81179 11.70400 -0.00009 0.00003 0.01517
Kinetic 581.37880 580.86822 582.59323 0.00056 0.00439 -0.74602
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 0.668E-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
-.317E+02 0.635E-01 -.104E+02 0.304E+02 -.626E-01 0.101E+02 0.114E+01 -.885E-03 0.328E+00
-.110E+02 0.715E-01 0.416E+01 0.110E+02 -.738E-01 -.408E+01 0.598E-01 0.230E-02 -.780E-01
-.128E+02 -.220E-01 -.173E+02 0.128E+02 0.215E-01 0.179E+02 0.342E-01 0.441E-03 -.512E+00
0.167E+01 0.305E-01 -.696E+01 -.112E+01 -.291E-01 0.679E+01 -.550E+00 -.155E-02 0.176E+00
-----------------------------------------------------------------------------------------------
-.800E+01 0.216E-02 -.499E+00 -.151E-13 -.230E-14 -.133E-13 0.747E+01 -.185E-02 0.455E+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 = -59.87863447 eV
energy without entropy= -59.87863447 energy(sigma->0) = -59.87863447
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3000: real time 0.2988
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time18092.9787: real time18112.0251
4ORBIT: cpu time 0.0000: real time 0.0000
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 1.519 0.477 9.846 11.841
10 1.504 2.897 0.008 4.409
11 1.504 2.897 0.008 4.409
12 1.505 2.885 0.007 4.397
------------------------------------------------
tot 11.806 14.081 9.870 35.756
total amount of memory used by VASP on root node 986114. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 503015. kBytes
fftplans : 1951. kBytes
grid : 3741. kBytes
one-center: 31. kBytes
HF : 46. kBytes
nonlr-proj: 2166. kBytes
wavefun : 445164. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 18269.357
User time (sec): 18229.339
System time (sec): 40.019
Elapsed time (sec): 18295.381
Maximum memory used (kb): 1134468.
Average memory used (kb): 0.
Minor page faults: 748912
Major page faults: 0
Voluntary context switches: 1400