vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.12.29 14:36:54
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 64 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
NPAR = 1
PREC = Normal
ENCUT = 500
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 1000
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 2
INIWAV = 1
ISTART = 0
NBANDS = 75
ICHARG = 1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NPAR = 64
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
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
POTCAR: PAW_PBE In_d 06Sep2000
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 Ag 02Apr2005
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 Cl 06Sep2000
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
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0030 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
CMBJA = -0.0120
CMBJB = 1.0230
CMBJE = 0.5000
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 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71
10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71
10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54
2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54
4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70
5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
LATTYP: Found a face centered cubic cell.
ALAT = 10.4941994200
Lattice vectors:
A1 = ( 0.0000000000, 5.2470997100, 5.2470997100)
A2 = ( 5.2470997100, 0.0000000000, 5.2470997100)
A3 = ( 5.2470997100, 5.2470997100, 0.0000000000)
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 288.9269
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.757471780 0.242528220 0.242528220
0.242528220 0.757471780 0.757471780
0.242528220 0.242528220 0.757471780
0.757471780 0.757471780 0.242528220
0.242528220 0.757471780 0.242528220
0.757471780 0.242528220 0.757471780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
----------------------------------------------------------------------------------------
KPOINTS: Explicit k-points
Read explicit list of k-points.
Found 203 k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.037037
0.333333 0.000000 0.000000 0.296296
0.333333 0.333333 0.000000 0.222222
-0.333333 0.333333 0.000000 0.444444
0.500000 0.250000 0.750000 0.000000
0.500000 0.256098 0.743902 0.000000
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0.500000 0.274390 0.725610 0.000000
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0.500000 0.304878 0.695122 0.000000
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0.500000 0.408537 0.591463 0.000000
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0.500000 0.463415 0.536585 0.000000
0.500000 0.469512 0.530488 0.000000
0.500000 0.475610 0.524390 0.000000
0.500000 0.481707 0.518293 0.000000
0.500000 0.487805 0.512195 0.000000
0.500000 0.493902 0.506098 0.000000
0.500000 0.500000 0.500000 0.000000
0.490000 0.490000 0.490000 0.000000
0.480000 0.480000 0.480000 0.000000
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0.450000 0.450000 0.450000 0.000000
0.440000 0.440000 0.440000 0.000000
0.430000 0.430000 0.430000 0.000000
0.420000 0.420000 0.420000 0.000000
0.410000 0.410000 0.410000 0.000000
0.400000 0.400000 0.400000 0.000000
0.390000 0.390000 0.390000 0.000000
0.380000 0.380000 0.380000 0.000000
0.370000 0.370000 0.370000 0.000000
0.360000 0.360000 0.360000 0.000000
0.350000 0.350000 0.350000 0.000000
0.340000 0.340000 0.340000 0.000000
0.330000 0.330000 0.330000 0.000000
0.320000 0.320000 0.320000 0.000000
0.310000 0.310000 0.310000 0.000000
0.300000 0.300000 0.300000 0.000000
0.290000 0.290000 0.290000 0.000000
0.280000 0.280000 0.280000 0.000000
0.270000 0.270000 0.270000 0.000000
0.260000 0.260000 0.260000 0.000000
0.250000 0.250000 0.250000 0.000000
0.240000 0.240000 0.240000 0.000000
0.230000 0.230000 0.230000 0.000000
0.220000 0.220000 0.220000 0.000000
0.210000 0.210000 0.210000 0.000000
0.200000 0.200000 0.200000 0.000000
0.190000 0.190000 0.190000 0.000000
0.180000 0.180000 0.180000 0.000000
0.170000 0.170000 0.170000 0.000000
0.160000 0.160000 0.160000 0.000000
0.150000 0.150000 0.150000 0.000000
0.140000 0.140000 0.140000 0.000000
0.130000 0.130000 0.130000 0.000000
0.120000 0.120000 0.120000 0.000000
0.110000 0.110000 0.110000 0.000000
0.100000 0.100000 0.100000 0.000000
0.090000 0.090000 0.090000 0.000000
0.080000 0.080000 0.080000 0.000000
0.070000 0.070000 0.070000 0.000000
0.060000 0.060000 0.060000 0.000000
0.050000 0.050000 0.050000 0.000000
0.040000 0.040000 0.040000 0.000000
0.030000 0.030000 0.030000 0.000000
0.020000 0.020000 0.020000 0.000000
0.010000 0.010000 0.010000 0.000000
0.000000 0.000000 0.000000 0.000000
0.008621 0.000000 0.008621 0.000000
0.017241 0.000000 0.017241 0.000000
0.025862 0.000000 0.025862 0.000000
0.034483 0.000000 0.034483 0.000000
0.043103 0.000000 0.043103 0.000000
0.051724 0.000000 0.051724 0.000000
0.060345 0.000000 0.060345 0.000000
0.068965 0.000000 0.068965 0.000000
0.077586 0.000000 0.077586 0.000000
0.086207 0.000000 0.086207 0.000000
0.094828 0.000000 0.094828 0.000000
0.103448 0.000000 0.103448 0.000000
0.112069 0.000000 0.112069 0.000000
0.120690 0.000000 0.120690 0.000000
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0.155172 0.000000 0.155172 0.000000
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0.198276 0.000000 0.198276 0.000000
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0.224138 0.000000 0.224138 0.000000
0.232759 0.000000 0.232759 0.000000
0.241379 0.000000 0.241379 0.000000
0.250000 0.000000 0.250000 0.000000
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0.275862 0.000000 0.275862 0.000000
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0.448276 0.000000 0.448276 0.000000
0.456897 0.000000 0.456897 0.000000
0.465517 0.000000 0.465517 0.000000
0.474138 0.000000 0.474138 0.000000
0.482759 0.000000 0.482759 0.000000
0.491379 0.000000 0.491379 0.000000
0.500000 0.000000 0.500000 0.000000
0.500000 0.008621 0.508621 0.000000
0.500000 0.017241 0.517241 0.000000
0.500000 0.025862 0.525862 0.000000
0.500000 0.034483 0.534483 0.000000
0.500000 0.043103 0.543103 0.000000
0.500000 0.051724 0.551724 0.000000
0.500000 0.060345 0.560345 0.000000
0.500000 0.068965 0.568966 0.000000
0.500000 0.077586 0.577586 0.000000
0.500000 0.086207 0.586207 0.000000
0.500000 0.094828 0.594828 0.000000
0.500000 0.103448 0.603448 0.000000
0.500000 0.112069 0.612069 0.000000
0.500000 0.120690 0.620690 0.000000
0.500000 0.129310 0.629310 0.000000
0.500000 0.137931 0.637931 0.000000
0.500000 0.146552 0.646552 0.000000
0.500000 0.155172 0.655172 0.000000
0.500000 0.163793 0.663793 0.000000
0.500000 0.172414 0.672414 0.000000
0.500000 0.181034 0.681034 0.000000
0.500000 0.189655 0.689655 0.000000
0.500000 0.198276 0.698276 0.000000
0.500000 0.206897 0.706897 0.000000
0.500000 0.215517 0.715517 0.000000
0.500000 0.224138 0.724138 0.000000
0.500000 0.232759 0.732759 0.000000
0.500000 0.241379 0.741379 0.000000
0.500000 0.250000 0.750000 0.000000
0.493750 0.256250 0.750000 0.000000
0.487500 0.262500 0.750000 0.000000
0.481250 0.268750 0.750000 0.000000
0.475000 0.275000 0.750000 0.000000
0.468750 0.281250 0.750000 0.000000
0.462500 0.287500 0.750000 0.000000
0.456250 0.293750 0.750000 0.000000
0.450000 0.300000 0.750000 0.000000
0.443750 0.306250 0.750000 0.000000
0.437500 0.312500 0.750000 0.000000
0.431250 0.318750 0.750000 0.000000
0.425000 0.325000 0.750000 0.000000
0.418750 0.331250 0.750000 0.000000
0.412500 0.337500 0.750000 0.000000
0.406250 0.343750 0.750000 0.000000
0.400000 0.350000 0.750000 0.000000
0.393750 0.356250 0.750000 0.000000
0.387500 0.362500 0.750000 0.000000
0.381250 0.368750 0.750000 0.000000
0.375000 0.375000 0.750000 0.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.037037
-0.031764 0.031764 0.031764 0.296296
0.000000 0.000000 0.063527 0.222222
0.063527 -0.063527 0.000000 0.444444
0.047645 0.095291 0.000000 0.000000
0.047645 0.094129 0.001162 0.000000
0.047645 0.092967 0.002324 0.000000
0.047645 0.091804 0.003486 0.000000
0.047645 0.090642 0.004648 0.000000
0.047645 0.089480 0.005810 0.000000
0.047645 0.088318 0.006972 0.000000
0.047645 0.087156 0.008135 0.000000
0.047645 0.085994 0.009297 0.000000
0.047645 0.084832 0.010459 0.000000
0.047645 0.083670 0.011621 0.000000
0.047645 0.082508 0.012783 0.000000
0.047645 0.081346 0.013945 0.000000
0.047645 0.080184 0.015107 0.000000
0.047645 0.079022 0.016269 0.000000
0.047645 0.077860 0.017431 0.000000
0.047645 0.076697 0.018593 0.000000
0.047645 0.075535 0.019755 0.000000
0.047645 0.074373 0.020917 0.000000
0.047645 0.073211 0.022080 0.000000
0.047645 0.072049 0.023242 0.000000
0.047645 0.070887 0.024404 0.000000
0.047645 0.069725 0.025566 0.000000
0.047645 0.068563 0.026728 0.000000
0.047645 0.067401 0.027890 0.000000
0.047645 0.066239 0.029052 0.000000
0.047645 0.065077 0.030214 0.000000
0.047645 0.063915 0.031376 0.000000
0.047645 0.062752 0.032538 0.000000
0.047645 0.061590 0.033700 0.000000
0.047645 0.060428 0.034862 0.000000
0.047645 0.059266 0.036025 0.000000
0.047645 0.058104 0.037187 0.000000
0.047645 0.056942 0.038349 0.000000
0.047645 0.055780 0.039511 0.000000
0.047645 0.054618 0.040673 0.000000
0.047645 0.053456 0.041835 0.000000
0.047645 0.052294 0.042997 0.000000
0.047645 0.051132 0.044159 0.000000
0.047645 0.049970 0.045321 0.000000
0.047645 0.048807 0.046483 0.000000
0.047645 0.047645 0.047645 0.000000
0.046692 0.046692 0.046692 0.000000
0.045740 0.045740 0.045740 0.000000
0.044787 0.044787 0.044787 0.000000
0.043834 0.043834 0.043834 0.000000
0.042881 0.042881 0.042881 0.000000
0.041928 0.041928 0.041928 0.000000
0.040975 0.040975 0.040975 0.000000
0.040022 0.040022 0.040022 0.000000
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0.066704 0.076233 0.000000 0.000000
0.067895 0.075041 0.000000 0.000000
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0.071468 0.071468 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 203 k-points in BZ NKDIM = 203 number of bands NBANDS= 75
number of dos NEDOS = 301 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 74088
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 13018
dimension x,y,z NGX = 42 NGY = 42 NGZ = 42
dimension x,y,z NGXF= 84 NGYF= 84 NGZF= 84
support grid NGXF= 84 NGYF= 84 NGZF= 84
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 9.41, 9.41, 9.41 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.82, 18.82, 18.82 a.u.
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 1 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 13.53 13.53 13.53*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 1000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 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 = 0 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 = 0.13E+47 mass= -0.126E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 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 = 0.33E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.89 194.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189
Thomas-Fermi vector in A = 2.220615
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
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
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
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
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
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
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 33
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.00000000 0.00000000 0.037
-0.03176358 0.03176358 0.03176358 0.296
0.00000000 0.00000000 0.06352715 0.222
0.06352715 -0.06352715 0.00000000 0.444
0.04764537 0.09529074 0.00000000 0.000
0.04764537 0.09412865 0.00116209 0.000
0.04764537 0.09296658 0.00232416 0.000
0.04764537 0.09180449 0.00348625 0.000
0.04764537 0.09064242 0.00464832 0.000
0.04764537 0.08948033 0.00581041 0.000
0.04764537 0.08831824 0.00697250 0.000
0.04764537 0.08715617 0.00813457 0.000
0.04764537 0.08599408 0.00929666 0.000
0.04764537 0.08483201 0.01045873 0.000
0.04764537 0.08366992 0.01162082 0.000
0.04764537 0.08250783 0.01278291 0.000
0.04764537 0.08134576 0.01394498 0.000
0.04764537 0.08018367 0.01510707 0.000
0.04764537 0.07902158 0.01626916 0.000
0.04764537 0.07785951 0.01743123 0.000
0.04764537 0.07669742 0.01859332 0.000
0.04764537 0.07553535 0.01975539 0.000
0.04764537 0.07437326 0.02091748 0.000
0.04764537 0.07321117 0.02207957 0.000
0.04764537 0.07204910 0.02324164 0.000
0.04764537 0.07088701 0.02440373 0.000
0.04764537 0.06972494 0.02556580 0.000
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0.04764537 0.05810410 0.03718664 0.000
0.04764537 0.05694203 0.03834871 0.000
0.04764537 0.05577994 0.03951080 0.000
0.04764537 0.05461787 0.04067287 0.000
0.04764537 0.05345578 0.04183496 0.000
0.04764537 0.05229369 0.04299705 0.000
0.04764537 0.05113162 0.04415912 0.000
0.04764537 0.04996953 0.04532121 0.000
0.04764537 0.04880746 0.04648328 0.000
0.04764537 0.04764537 0.04764537 0.000
0.04669246 0.04669246 0.04669246 0.000
0.04573955 0.04573955 0.04573955 0.000
0.04478665 0.04478665 0.04478665 0.000
0.04383374 0.04383374 0.04383374 0.000
0.04288083 0.04288083 0.04288083 0.000
0.04192792 0.04192792 0.04192792 0.000
0.04097502 0.04097502 0.04097502 0.000
0.04002211 0.04002211 0.04002211 0.000
0.03906920 0.03906920 0.03906920 0.000
0.03811629 0.03811629 0.03811629 0.000
0.03716339 0.03716339 0.03716339 0.000
0.03621048 0.03621048 0.03621048 0.000
0.03525757 0.03525757 0.03525757 0.000
0.03430467 0.03430467 0.03430467 0.000
0.03335176 0.03335176 0.03335176 0.000
0.03239885 0.03239885 0.03239885 0.000
0.03144594 0.03144594 0.03144594 0.000
0.03049304 0.03049304 0.03049304 0.000
0.02954013 0.02954013 0.02954013 0.000
0.02858722 0.02858722 0.02858722 0.000
0.02763431 0.02763431 0.02763431 0.000
0.02668141 0.02668141 0.02668141 0.000
0.02572850 0.02572850 0.02572850 0.000
0.02477559 0.02477559 0.02477559 0.000
0.02382268 0.02382268 0.02382268 0.000
0.02286978 0.02286978 0.02286978 0.000
0.02191687 0.02191687 0.02191687 0.000
0.02096396 0.02096396 0.02096396 0.000
0.02001105 0.02001105 0.02001105 0.000
0.01905815 0.01905815 0.01905815 0.000
0.01810524 0.01810524 0.01810524 0.000
0.01715233 0.01715233 0.01715233 0.000
0.01619943 0.01619943 0.01619943 0.000
0.01524652 0.01524652 0.01524652 0.000
0.01429361 0.01429361 0.01429361 0.000
0.01334070 0.01334070 0.01334070 0.000
0.01238780 0.01238780 0.01238780 0.000
0.01143489 0.01143489 0.01143489 0.000
0.01048198 0.01048198 0.01048198 0.000
0.00952907 0.00952907 0.00952907 0.000
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0.00762326 0.00762326 0.00762326 0.000
0.00667035 0.00667035 0.00667035 0.000
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k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.00000000 0.00000000 0.037
0.33333330 0.00000000 0.00000000 0.296
0.33333330 0.33333330 0.00000000 0.222
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0.37500000 0.37500000 0.75000000 0.000
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
position of ions in cartesian coordinates (Angst):
2.62354985 2.62354985 2.62354985
7.87064956 7.87064956 7.87064956
0.00000000 0.00000000 0.00000000
5.24709971 5.24709971 5.24709971
2.54513951 5.24709971 5.24709971
7.94905991 5.24709971 5.24709971
5.24709971 5.24709971 2.54513951
5.24709971 5.24709971 7.94905991
5.24709971 2.54513951 5.24709971
5.24709971 7.94905991 5.24709971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7391
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7357
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 7311
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 7320
k-point 5 : 0.5000 0.2500 0.7500 plane waves: 7312
k-point 6 : 0.5000 0.2561 0.7439 plane waves: 7312
k-point 7 : 0.5000 0.2622 0.7378 plane waves: 7308
k-point 8 : 0.5000 0.2683 0.7317 plane waves: 7322
k-point 9 : 0.5000 0.2744 0.7256 plane waves: 7320
k-point 10 : 0.5000 0.2805 0.7195 plane waves: 7326
k-point 11 : 0.5000 0.2866 0.7134 plane waves: 7330
k-point 12 : 0.5000 0.2927 0.7073 plane waves: 7326
k-point 13 : 0.5000 0.2988 0.7012 plane waves: 7326
k-point 14 : 0.5000 0.3049 0.6951 plane waves: 7320
k-point 15 : 0.5000 0.3110 0.6890 plane waves: 7326
k-point 16 : 0.5000 0.3171 0.6829 plane waves: 7332
k-point 17 : 0.5000 0.3232 0.6768 plane waves: 7328
k-point 18 : 0.5000 0.3293 0.6707 plane waves: 7326
k-point 19 : 0.5000 0.3354 0.6646 plane waves: 7326
k-point 20 : 0.5000 0.3415 0.6585 plane waves: 7326
k-point 21 : 0.5000 0.3476 0.6524 plane waves: 7324
k-point 22 : 0.5000 0.3537 0.6463 plane waves: 7324
k-point 23 : 0.5000 0.3598 0.6402 plane waves: 7318
k-point 24 : 0.5000 0.3659 0.6341 plane waves: 7320
k-point 25 : 0.5000 0.3720 0.6280 plane waves: 7318
k-point 26 : 0.5000 0.3780 0.6220 plane waves: 7324
k-point 27 : 0.5000 0.3841 0.6159 plane waves: 7326
k-point 28 : 0.5000 0.3902 0.6098 plane waves: 7334
k-point 29 : 0.5000 0.3963 0.6037 plane waves: 7336
k-point 30 : 0.5000 0.4024 0.5976 plane waves: 7336
k-point 31 : 0.5000 0.4085 0.5915 plane waves: 7334
k-point 32 : 0.5000 0.4146 0.5854 plane waves: 7334
k-point 33 : 0.5000 0.4207 0.5793 plane waves: 7336
k-point 34 : 0.5000 0.4268 0.5732 plane waves: 7334
k-point 35 : 0.5000 0.4329 0.5671 plane waves: 7330
k-point 36 : 0.5000 0.4390 0.5610 plane waves: 7330
k-point 37 : 0.5000 0.4451 0.5549 plane waves: 7336
k-point 38 : 0.5000 0.4512 0.5488 plane waves: 7342
k-point 39 : 0.5000 0.4573 0.5427 plane waves: 7338
k-point 40 : 0.5000 0.4634 0.5366 plane waves: 7334
k-point 41 : 0.5000 0.4695 0.5305 plane waves: 7338
k-point 42 : 0.5000 0.4756 0.5244 plane waves: 7330
k-point 43 : 0.5000 0.4817 0.5183 plane waves: 7338
k-point 44 : 0.5000 0.4878 0.5122 plane waves: 7340
k-point 45 : 0.5000 0.4939 0.5061 plane waves: 7336
k-point 46 : 0.5000 0.5000 0.5000 plane waves: 7336
k-point 47 : 0.4900 0.4900 0.4900 plane waves: 7336
k-point 48 : 0.4800 0.4800 0.4800 plane waves: 7348
k-point 49 : 0.4700 0.4700 0.4700 plane waves: 7336
k-point 50 : 0.4600 0.4600 0.4600 plane waves: 7330
k-point 51 : 0.4500 0.4500 0.4500 plane waves: 7330
k-point 52 : 0.4400 0.4400 0.4400 plane waves: 7339
k-point 53 : 0.4300 0.4300 0.4300 plane waves: 7333
k-point 54 : 0.4200 0.4200 0.4200 plane waves: 7336
k-point 55 : 0.4100 0.4100 0.4100 plane waves: 7330
k-point 56 : 0.4000 0.4000 0.4000 plane waves: 7339
k-point 57 : 0.3900 0.3900 0.3900 plane waves: 7339
k-point 58 : 0.3800 0.3800 0.3800 plane waves: 7333
k-point 59 : 0.3700 0.3700 0.3700 plane waves: 7339
k-point 60 : 0.3600 0.3600 0.3600 plane waves: 7339
k-point 61 : 0.3500 0.3500 0.3500 plane waves: 7345
k-point 62 : 0.3400 0.3400 0.3400 plane waves: 7354
k-point 63 : 0.3300 0.3300 0.3300 plane waves: 7357
k-point 64 : 0.3200 0.3200 0.3200 plane waves: 7351
k-point 65 : 0.3100 0.3100 0.3100 plane waves: 7345
k-point 66 : 0.3000 0.3000 0.3000 plane waves: 7345
k-point 67 : 0.2900 0.2900 0.2900 plane waves: 7345
k-point 68 : 0.2800 0.2800 0.2800 plane waves: 7336
k-point 69 : 0.2700 0.2700 0.2700 plane waves: 7348
k-point 70 : 0.2600 0.2600 0.2600 plane waves: 7345
k-point 71 : 0.2500 0.2500 0.2500 plane waves: 7333
k-point 72 : 0.2400 0.2400 0.2400 plane waves: 7345
k-point 73 : 0.2300 0.2300 0.2300 plane waves: 7345
k-point 74 : 0.2200 0.2200 0.2200 plane waves: 7345
k-point 75 : 0.2100 0.2100 0.2100 plane waves: 7348
k-point 76 : 0.2000 0.2000 0.2000 plane waves: 7348
k-point 77 : 0.1900 0.1900 0.1900 plane waves: 7357
k-point 78 : 0.1800 0.1800 0.1800 plane waves: 7369
k-point 79 : 0.1700 0.1700 0.1700 plane waves: 7369
k-point 80 : 0.1600 0.1600 0.1600 plane waves: 7369
k-point 81 : 0.1500 0.1500 0.1500 plane waves: 7363
k-point 82 : 0.1400 0.1400 0.1400 plane waves: 7357
k-point 83 : 0.1300 0.1300 0.1300 plane waves: 7354
k-point 84 : 0.1200 0.1200 0.1200 plane waves: 7366
k-point 85 : 0.1100 0.1100 0.1100 plane waves: 7354
k-point 86 : 0.1000 0.1000 0.1000 plane waves: 7366
k-point 87 : 0.0900 0.0900 0.0900 plane waves: 7357
k-point 88 : 0.0800 0.0800 0.0800 plane waves: 7369
k-point 89 : 0.0700 0.0700 0.0700 plane waves: 7369
k-point 90 : 0.0600 0.0600 0.0600 plane waves: 7369
k-point 91 : 0.0500 0.0500 0.0500 plane waves: 7375
k-point 92 : 0.0400 0.0400 0.0400 plane waves: 7385
k-point 93 : 0.0300 0.0300 0.0300 plane waves: 7391
k-point 94 : 0.0200 0.0200 0.0200 plane waves: 7391
k-point 95 : 0.0100 0.0100 0.0100 plane waves: 7391
k-point 96 : 0.0000 0.0000 0.0000 plane waves: 7391
k-point 97 : 0.0086 0.0000 0.0086 plane waves: 7391
k-point 98 : 0.0172 0.0000 0.0172 plane waves: 7391
k-point 99 : 0.0259 0.0000 0.0259 plane waves: 7391
k-point 100 : 0.0345 0.0000 0.0345 plane waves: 7383
k-point 101 : 0.0431 0.0000 0.0431 plane waves: 7379
k-point 102 : 0.0517 0.0000 0.0517 plane waves: 7371
k-point 103 : 0.0603 0.0000 0.0603 plane waves: 7363
k-point 104 : 0.0690 0.0000 0.0690 plane waves: 7371
k-point 105 : 0.0776 0.0000 0.0776 plane waves: 7375
k-point 106 : 0.0862 0.0000 0.0862 plane waves: 7371
k-point 107 : 0.0948 0.0000 0.0948 plane waves: 7371
k-point 108 : 0.1034 0.0000 0.1034 plane waves: 7379
k-point 109 : 0.1121 0.0000 0.1121 plane waves: 7363
k-point 110 : 0.1207 0.0000 0.1207 plane waves: 7379
k-point 111 : 0.1293 0.0000 0.1293 plane waves: 7379
k-point 112 : 0.1379 0.0000 0.1379 plane waves: 7379
k-point 113 : 0.1466 0.0000 0.1466 plane waves: 7399
k-point 114 : 0.1552 0.0000 0.1552 plane waves: 7379
k-point 115 : 0.1638 0.0000 0.1638 plane waves: 7367
k-point 116 : 0.1724 0.0000 0.1724 plane waves: 7371
k-point 117 : 0.1810 0.0000 0.1810 plane waves: 7371
k-point 118 : 0.1897 0.0000 0.1897 plane waves: 7347
k-point 119 : 0.1983 0.0000 0.1983 plane waves: 7355
k-point 120 : 0.2069 0.0000 0.2069 plane waves: 7347
k-point 121 : 0.2155 0.0000 0.2155 plane waves: 7355
k-point 122 : 0.2241 0.0000 0.2241 plane waves: 7355
k-point 123 : 0.2328 0.0000 0.2328 plane waves: 7355
k-point 124 : 0.2414 0.0000 0.2414 plane waves: 7347
k-point 125 : 0.2500 0.0000 0.2500 plane waves: 7331
k-point 126 : 0.2586 0.0000 0.2586 plane waves: 7331
k-point 127 : 0.2672 0.0000 0.2672 plane waves: 7339
k-point 128 : 0.2759 0.0000 0.2759 plane waves: 7339
k-point 129 : 0.2845 0.0000 0.2845 plane waves: 7339
k-point 130 : 0.2931 0.0000 0.2931 plane waves: 7335
k-point 131 : 0.3017 0.0000 0.3017 plane waves: 7319
k-point 132 : 0.3103 0.0000 0.3103 plane waves: 7315
k-point 133 : 0.3190 0.0000 0.3190 plane waves: 7311
k-point 134 : 0.3276 0.0000 0.3276 plane waves: 7311
k-point 135 : 0.3362 0.0000 0.3362 plane waves: 7311
k-point 136 : 0.3448 0.0000 0.3448 plane waves: 7311
k-point 137 : 0.3534 0.0000 0.3534 plane waves: 7311
k-point 138 : 0.3621 0.0000 0.3621 plane waves: 7303
k-point 139 : 0.3707 0.0000 0.3707 plane waves: 7311
k-point 140 : 0.3793 0.0000 0.3793 plane waves: 7311
k-point 141 : 0.3879 0.0000 0.3879 plane waves: 7303
k-point 142 : 0.3966 0.0000 0.3966 plane waves: 7291
k-point 143 : 0.4052 0.0000 0.4052 plane waves: 7291
k-point 144 : 0.4138 0.0000 0.4138 plane waves: 7299
k-point 145 : 0.4224 0.0000 0.4224 plane waves: 7303
k-point 146 : 0.4310 0.0000 0.4310 plane waves: 7307
k-point 147 : 0.4397 0.0000 0.4397 plane waves: 7316
k-point 148 : 0.4483 0.0000 0.4483 plane waves: 7320
k-point 149 : 0.4569 0.0000 0.4569 plane waves: 7316
k-point 150 : 0.4655 0.0000 0.4655 plane waves: 7304
k-point 151 : 0.4741 0.0000 0.4741 plane waves: 7304
k-point 152 : 0.4828 0.0000 0.4828 plane waves: 7316
k-point 153 : 0.4914 0.0000 0.4914 plane waves: 7328
k-point 154 : 0.5000 0.0000 0.5000 plane waves: 7344
k-point 155 : 0.5000 0.0086 0.5086 plane waves: 7328
k-point 156 : 0.5000 0.0172 0.5172 plane waves: 7320
k-point 157 : 0.5000 0.0259 0.5259 plane waves: 7298
k-point 158 : 0.5000 0.0345 0.5345 plane waves: 7290
k-point 159 : 0.5000 0.0431 0.5431 plane waves: 7294
k-point 160 : 0.5000 0.0517 0.5517 plane waves: 7300
k-point 161 : 0.5000 0.0603 0.5603 plane waves: 7300
k-point 162 : 0.5000 0.0690 0.5690 plane waves: 7306
k-point 163 : 0.5000 0.0776 0.5776 plane waves: 7306
k-point 164 : 0.5000 0.0862 0.5862 plane waves: 7302
k-point 165 : 0.5000 0.0948 0.5948 plane waves: 7306
k-point 166 : 0.5000 0.1034 0.6034 plane waves: 7308
k-point 167 : 0.5000 0.1121 0.6121 plane waves: 7322
k-point 168 : 0.5000 0.1207 0.6207 plane waves: 7326
k-point 169 : 0.5000 0.1293 0.6293 plane waves: 7324
k-point 170 : 0.5000 0.1379 0.6379 plane waves: 7328
k-point 171 : 0.5000 0.1466 0.6466 plane waves: 7324
k-point 172 : 0.5000 0.1552 0.6552 plane waves: 7336
k-point 173 : 0.5000 0.1638 0.6638 plane waves: 7340
k-point 174 : 0.5000 0.1724 0.6724 plane waves: 7342
k-point 175 : 0.5000 0.1810 0.6810 plane waves: 7334
k-point 176 : 0.5000 0.1897 0.6897 plane waves: 7334
k-point 177 : 0.5000 0.1983 0.6983 plane waves: 7338
k-point 178 : 0.5000 0.2069 0.7069 plane waves: 7326
k-point 179 : 0.5000 0.2155 0.7155 plane waves: 7326
k-point 180 : 0.5000 0.2241 0.7241 plane waves: 7318
k-point 181 : 0.5000 0.2328 0.7328 plane waves: 7314
k-point 182 : 0.5000 0.2414 0.7414 plane waves: 7312
k-point 183 : 0.5000 0.2500 0.7500 plane waves: 7312
k-point 184 : 0.4938 0.2562 0.7500 plane waves: 7312
k-point 185 : 0.4875 0.2625 0.7500 plane waves: 7310
k-point 186 : 0.4813 0.2687 0.7500 plane waves: 7315
k-point 187 : 0.4750 0.2750 0.7500 plane waves: 7327
k-point 188 : 0.4688 0.2812 0.7500 plane waves: 7327
k-point 189 : 0.4625 0.2875 0.7500 plane waves: 7331
k-point 190 : 0.4562 0.2938 0.7500 plane waves: 7332
k-point 191 : 0.4500 0.3000 0.7500 plane waves: 7329
k-point 192 : 0.4437 0.3063 0.7500 plane waves: 7325
k-point 193 : 0.4375 0.3125 0.7500 plane waves: 7320
k-point 194 : 0.4313 0.3187 0.7500 plane waves: 7332
k-point 195 : 0.4250 0.3250 0.7500 plane waves: 7334
k-point 196 : 0.4188 0.3312 0.7500 plane waves: 7341
k-point 197 : 0.4125 0.3375 0.7500 plane waves: 7333
k-point 198 : 0.4062 0.3438 0.7500 plane waves: 7329
k-point 199 : 0.4000 0.3500 0.7500 plane waves: 7331
k-point 200 : 0.3937 0.3563 0.7500 plane waves: 7329
k-point 201 : 0.3875 0.3625 0.7500 plane waves: 7327
k-point 202 : 0.3812 0.3688 0.7500 plane waves: 7327
k-point 203 : 0.3750 0.3750 0.7500 plane waves: 7310
maximum and minimum number of plane-waves per node : 129 104
maximum number of plane-waves: 7399
maximum index in each direction:
IXMAX= 13 IYMAX= 13 IZMAX= 13
IXMIN= -14 IYMIN= -14 IZMIN= -14
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 56 to avoid them
WARNING: aliasing errors must be expected set NGY to 56 to avoid them
WARNING: aliasing errors must be expected set NGZ to 56 to avoid them
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)
total amount of memory used by VASP MPI-rank0 245003. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 13816. kBytes
fftplans : 511. kBytes
grid : 1868. kBytes
one-center: 31. kBytes
wavefun : 198777. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 27 NGZ = 27
(NGX = 84 NGY = 84 NGZ = 84)
gives a total of 19683 points
initial charge density was supplied:
number of electron 83.9999999 magnetization 0.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 597 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.268
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 72691
total energy-change (2. order) : 0.3582949E+04 (-0.9922236E+07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 83.9999999 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07002652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37132980 -9102.37505576
entropy T*S EENTRO = -0.00781413
eigenvalues EBANDS = 1837.42155551
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 3582.94898414 eV
energy without entropy = 3582.95679827 energy(sigma->0) = 3582.95158885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :114701
total energy-change (2. order) :-0.6347155E+03 (-0.5440871E+07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 83.9999999 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07002652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37132980 -9102.37505576
entropy T*S EENTRO = 0.00118204
eigenvalues EBANDS = 1202.69708068
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2948.23350548 eV
energy without entropy = 2948.23232344 energy(sigma->0) = 2948.23311147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :113141
total energy-change (2. order) :-0.1319994E+03 (-0.1266885E+04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 83.9999999 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07002652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37132980 -9102.37505576
entropy T*S EENTRO = 0.00218931
eigenvalues EBANDS = 1070.69662717
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2816.23405924 eV
energy without entropy = 2816.23186993 energy(sigma->0) = 2816.23332947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :115088
total energy-change (2. order) :-0.3060257E+02 (-0.3142985E+02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 83.9999999 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07002652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37132980 -9102.37505576
entropy T*S EENTRO = -0.01990067
eigenvalues EBANDS = 1040.11614927
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2785.63149136 eV
energy without entropy = 2785.65139203 energy(sigma->0) = 2785.63812492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :121664
total energy-change (2. order) :-0.7776027E+01 (-0.3680207E+03)
number of electron 7154.3909666 magnetization 7070.1813866
augmentation part 9.8310394 magnetization 0.0149895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07002652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37132980 -9102.37505576
entropy T*S EENTRO = 0.00532403
eigenvalues EBANDS = 1032.31489797
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2777.85546476 eV
energy without entropy = 2777.85014073 energy(sigma->0) = 2777.85369008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8090710E+06 (-0.9788806E+09)
number of electron 216338.8437306 magnetization 216289.3643036
augmentation part -0.5758230 magnetization -3.0137424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -170626.30151356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 982650.84636103
PAW double counting = 89811.98890670 -88025.19608439
entropy T*S EENTRO = 0.02144293
eigenvalues EBANDS = -3794.33650302
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 811848.85830160 eV
energy without entropy = 811848.83685867 energy(sigma->0) = 811848.85115395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 1.3660
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4903958E+08 (-0.2592865E+11)
number of electron 88246.3098905 magnetization 88216.3838364
augmentation part 4.1650863 magnetization -2.6455027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -15626325.89692173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65423917.43698518
PAW double counting = 354908.86132822 -353296.68334134
entropy T*S EENTRO = -0.00196441
eigenvalues EBANDS = 50391.10752525
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 49851426.69882932 eV
energy without entropy = 49851426.70079372 energy(sigma->0) = 49851426.69948412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.6925
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3992061E+08 (-0.3022832E+13)
number of electron NaN magnetization NaN
augmentation part NaN magnetization NaN
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -14828641.31438581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 24805352.89538773
PAW double counting = 7842172.55556206 -7840511.81324365
entropy T*S EENTRO = -0.00611280
eigenvalues EBANDS = -49390.50557859
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 9930813.66758813 eV
energy without entropy = 9930813.67370094 energy(sigma->0) = 9930813.66962573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.5466
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR ROTDIA: Call to routine ZHEEV failed! Error code was 74 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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