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 15:09:35
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 32 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 = 32
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
0.500000 0.262195 0.737805 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 0.402439 0.597561 0.000000
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
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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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0.189655 0.000000 0.189655 0.000000
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
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0.275862 0.000000 0.275862 0.000000
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0.413793 0.000000 0.413793 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 : 253 216
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 438974. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 28101. kBytes
fftplans : 822. kBytes
grid : 2929. kBytes
one-center: 31. kBytes
wavefun : 377091. 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 : 72707
total energy-change (2. order) : 0.3651229E+04 (-0.3529772E+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 = -1719.07005385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37416266 -9102.37775951
entropy T*S EENTRO = -0.00856739
eigenvalues EBANDS = 1905.70209756
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 3651.22887471 eV
energy without entropy = 3651.23744210 energy(sigma->0) = 3651.23173050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :114717
total energy-change (2. order) :-0.6979456E+03 (-0.6520485E+03)
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 = -1719.07005385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37416266 -9102.37775951
entropy T*S EENTRO = 0.00714347
eigenvalues EBANDS = 1207.74077851
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2953.28326652 eV
energy without entropy = 2953.27612305 energy(sigma->0) = 2953.28088536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :113136
total energy-change (2. order) :-0.1386093E+03 (-0.1290098E+03)
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 = -1719.07005385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37416266 -9102.37775951
entropy T*S EENTRO = -0.00529400
eigenvalues EBANDS = 1069.14391549
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2814.67396602 eV
energy without entropy = 2814.67926002 energy(sigma->0) = 2814.67573069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :115096
total energy-change (2. order) :-0.2959927E+02 (-0.2790343E+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 = -1719.07005385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37416266 -9102.37775951
entropy T*S EENTRO = -0.02287241
eigenvalues EBANDS = 1039.56222353
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2785.07469566 eV
energy without entropy = 2785.09756807 energy(sigma->0) = 2785.08231980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :121696
total energy-change (2. order) :-0.7324285E+01 (-0.6893391E+01)
number of electron 83.9999994 magnetization -0.1867966
augmentation part 9.8271109 magnetization 0.0099776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07005385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37416266 -9102.37775951
entropy T*S EENTRO = 0.00458540
eigenvalues EBANDS = 1032.21048096
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2777.75041090 eV
energy without entropy = 2777.74582550 energy(sigma->0) = 2777.74888243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5476713E+03 (-0.6290275E+03)
number of electron 83.9999997 magnetization -0.4346640
augmentation part 6.6485843 magnetization 0.0117202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1694.54103800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.16584492
PAW double counting = 89626.08874704 -87839.30361861
entropy T*S EENTRO = -0.01084790
eigenvalues EBANDS = 572.14444305
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2230.07908476 eV
energy without entropy = 2230.08993265 energy(sigma->0) = 2230.08270072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 1.0386
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5080975E+03 (-0.2964957E+03)
number of electron 83.9999998 magnetization -0.0509653
augmentation part 4.0638613 magnetization 0.0005797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1492.09920866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.93969109
PAW double counting = 84414.69202720 -82646.98547356
entropy T*S EENTRO = 0.01050177
eigenvalues EBANDS = -418.40642666
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1721.98157231 eV
energy without entropy = 1721.97107055 energy(sigma->0) = 1721.97807173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.1336
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1547890E+03 (-0.7461516E+02)
number of electron 83.9999999 magnetization -0.0131302
augmentation part 3.6800687 magnetization 0.0074807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1570.49080174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.64502405
PAW double counting = 28695.12050796 -26953.53055980
entropy T*S EENTRO = 0.00359174
eigenvalues EBANDS = -516.41393063
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1567.19255241 eV
energy without entropy = 1567.18896066 energy(sigma->0) = 1567.19135516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.2576
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3443887E+02 (-0.2842213E+02)
number of electron 83.9999999 magnetization -0.0476313
augmentation part 3.6056803 magnetization -0.0007405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1734.11831369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.17846396
PAW double counting = 12536.11752175 -10824.20886509
entropy T*S EENTRO = 0.00916445
eigenvalues EBANDS = -381.07052964
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1532.75367983 eV
energy without entropy = 1532.74451537 energy(sigma->0) = 1532.75062501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 1.3156
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1764062E+02 (-0.8806662E+01)
number of electron 83.9999999 magnetization 0.0266532
augmentation part 3.4886460 magnetization 0.0083891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1737.54874383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.81420745
PAW double counting = 9764.19237716 -8057.52274188
entropy T*S EENTRO = 0.00840107
eigenvalues EBANDS = -386.68301891
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1515.11305525 eV
energy without entropy = 1515.10465418 energy(sigma->0) = 1515.11025489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 1.3150
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6577784E+01 (-0.3334031E+01)
number of electron 83.9999999 magnetization 0.0141608
augmentation part 3.4450205 magnetization 0.0059479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1696.29691666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15688304
PAW double counting = 9543.12187267 -7832.13122986
entropy T*S EENTRO = 0.00578365
eigenvalues EBANDS = -434.17554954
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.53527151 eV
energy without entropy = 1508.52948785 energy(sigma->0) = 1508.53334362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 1.3093
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1642219E+01 (-0.1634332E+01)
number of electron 83.9999999 magnetization 0.0107898
augmentation part 3.4348497 magnetization 0.0052681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1690.06092881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.30122162
PAW double counting = 9782.20824785 -8070.16092848
entropy T*S EENTRO = 0.00574094
eigenvalues EBANDS = -444.25215407
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1506.89305256 eV
energy without entropy = 1506.88731162 energy(sigma->0) = 1506.89113891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 1.3197
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3972318E+00 (-0.6978674E+00)
number of electron 83.9999999 magnetization 0.0083694
augmentation part 3.4379397 magnetization 0.0041757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1702.46005592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.01505797
PAW double counting = 10037.63759509 -8327.29655641
entropy T*S EENTRO = 0.00557001
eigenvalues EBANDS = -430.46330816
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.29028431 eV
energy without entropy = 1507.28471430 energy(sigma->0) = 1507.28842764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 1.3346
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7210188E+00 (-0.2956636E+00)
number of electron 83.9999999 magnetization 0.0064788
augmentation part 3.4583254 magnetization 0.0032075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1712.83718248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.00707096
PAW double counting = 10295.21511449 -8586.19781627
entropy T*S EENTRO = 0.00529593
eigenvalues EBANDS = -417.03326440
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.01130310 eV
energy without entropy = 1508.00600717 energy(sigma->0) = 1508.00953779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 1.3440
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5041554E+00 (-0.1064452E+00)
number of electron 83.9999999 magnetization 0.0050709
augmentation part 3.4849299 magnetization 0.0025513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.34420977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65787251
PAW double counting = 10560.90960650 -8852.14166086
entropy T*S EENTRO = 0.00513835
eigenvalues EBANDS = -410.42325661
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.51545850 eV
energy without entropy = 1508.51032015 energy(sigma->0) = 1508.51374572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 1.3468
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2641237E+00 (-0.5003132E-01)
number of electron 83.9999999 magnetization 0.0040171
augmentation part 3.4977726 magnetization 0.0020951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.51921961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.97451090
PAW double counting = 10787.12429839 -9078.11465563
entropy T*S EENTRO = 0.00509445
eigenvalues EBANDS = -408.54230101
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.77958218 eV
energy without entropy = 1508.77448773 energy(sigma->0) = 1508.77788403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 1.3462
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8800619E-01 (-0.1890145E-01)
number of electron 83.9999999 magnetization 0.0032050
augmentation part 3.4958616 magnetization 0.0017216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.15830964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90691516
PAW double counting = 10934.63047615 -9225.38679714
entropy T*S EENTRO = 0.00508465
eigenvalues EBANDS = -408.98160141
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.86758838 eV
energy without entropy = 1508.86250373 energy(sigma->0) = 1508.86589349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 1.3452
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8575055E-02 (-0.7068694E-02)
number of electron 83.9999999 magnetization 0.0025659
augmentation part 3.4907696 magnetization 0.0014058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.49687715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02983282
PAW double counting = 11005.24035162 -9295.91182026
entropy T*S EENTRO = 0.00506808
eigenvalues EBANDS = -409.84221904
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.87616343 eV
energy without entropy = 1508.87109535 energy(sigma->0) = 1508.87447407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 1.3450
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2418202E-02 (-0.3377552E-02)
number of electron 83.9999999 magnetization 0.0020604
augmentation part 3.4891980 magnetization 0.0011583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.38044705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.09038370
PAW double counting = 11025.57668521 -9316.27186767
entropy T*S EENTRO = 0.00504835
eigenvalues EBANDS = -409.99788784
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.87374523 eV
energy without entropy = 1508.86869688 energy(sigma->0) = 1508.87206245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 1.3454
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1369051E-01 (-0.1474544E-02)
number of electron 83.9999999 magnetization 0.0016611
augmentation part 3.4900908 magnetization 0.0009679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.83698826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.05794937
PAW double counting = 11024.24196686 -9315.00384052
entropy T*S EENTRO = 0.00503772
eigenvalues EBANDS = -409.42851085
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.88743574 eV
energy without entropy = 1508.88239802 energy(sigma->0) = 1508.88575650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 1.3461
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2424941E-01 (-0.5860501E-03)
number of electron 83.9999999 magnetization 0.0013453
augmentation part 3.4908909 magnetization 0.0008151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.39356876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.99024323
PAW double counting = 11020.10398828 -9310.93115780
entropy T*S EENTRO = 0.00503782
eigenvalues EBANDS = -408.71466832
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.91168515 eV
energy without entropy = 1508.90664733 energy(sigma->0) = 1508.91000588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 1.3467
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2357969E-01 (-0.3016198E-03)
number of electron 83.9999999 magnetization 0.0010944
augmentation part 3.4911114 magnetization 0.0006855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.71573854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.93288181
PAW double counting = 11021.07895420 -9311.94903534
entropy T*S EENTRO = 0.00504280
eigenvalues EBANDS = -408.26864592
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.93526483 eV
energy without entropy = 1508.93022204 energy(sigma->0) = 1508.93358390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 1.3470
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1967332E-01 (-0.1641035E-03)
number of electron 83.9999999 magnetization 0.0008939
augmentation part 3.4914003 magnetization 0.0005736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.81521119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.89778751
PAW double counting = 11027.65707295 -9318.54470677
entropy T*S EENTRO = 0.00504769
eigenvalues EBANDS = -408.09685793
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.95493816 eV
energy without entropy = 1508.94989047 energy(sigma->0) = 1508.95325559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 1.3472
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1717364E-01 (-0.8406591E-04)
number of electron 83.9999999 magnetization 0.0007328
augmentation part 3.4920289 magnetization 0.0004793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.84101501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87866409
PAW double counting = 11037.23291337 -9328.12114814
entropy T*S EENTRO = 0.00505110
eigenvalues EBANDS = -408.03416101
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.97211179 eV
energy without entropy = 1508.96706069 energy(sigma->0) = 1508.97042809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 1.3472
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1516591E-01 (-0.4394301E-04)
number of electron 83.9999999 magnetization 0.0006027
augmentation part 3.4926635 magnetization 0.0004011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.88179254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.86714598
PAW double counting = 11046.88789910 -9337.77068770
entropy T*S EENTRO = 0.00505362
eigenvalues EBANDS = -407.97214903
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.98727770 eV
energy without entropy = 1508.98222408 energy(sigma->0) = 1508.98559316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 1.3473
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1200132E-01 (-0.2151560E-04)
number of electron 83.9999999 magnetization 0.0004970
augmentation part 3.4930288 magnetization 0.0003355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.93356747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85854917
PAW double counting = 11054.72856978 -9345.60722995
entropy T*S EENTRO = 0.00505579
eigenvalues EBANDS = -407.90390690
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.99927902 eV
energy without entropy = 1508.99422324 energy(sigma->0) = 1508.99759376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 1.3474
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8350160E-02 (-0.1063671E-04)
number of electron 83.9999999 magnetization 0.0004109
augmentation part 3.4931806 magnetization 0.0002805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.97172977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85128146
PAW double counting = 11060.25589611 -9351.13357877
entropy T*S EENTRO = 0.00505756
eigenvalues EBANDS = -407.85110643
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00762918 eV
energy without entropy = 1509.00257162 energy(sigma->0) = 1509.00594333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 1.3474
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5539544E-02 (-0.5521979E-05)
number of electron 83.9999999 magnetization 0.0003404
augmentation part 3.4932979 magnetization 0.0002346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.99399747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84509126
PAW double counting = 11063.84325160 -9354.72171836
entropy T*S EENTRO = 0.00505878
eigenvalues EBANDS = -407.81632665
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01316873 eV
energy without entropy = 1509.00810995 energy(sigma->0) = 1509.01148247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3939477E-02 (-0.2934203E-05)
number of electron 83.9999999 magnetization 0.0002825
augmentation part 3.4934354 magnetization 0.0001961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.01120629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83989123
PAW double counting = 11066.13635086 -9357.01564742
entropy T*S EENTRO = 0.00505952
eigenvalues EBANDS = -407.78914975
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01710821 eV
energy without entropy = 1509.01204869 energy(sigma->0) = 1509.01542170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2996023E-02 (-0.1572160E-05)
number of electron 83.9999999 magnetization 0.0002349
augmentation part 3.4935468 magnetization 0.0001640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.02742196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83565105
PAW double counting = 11067.67633214 -9358.55592930
entropy T*S EENTRO = 0.00506000
eigenvalues EBANDS = -407.76539801
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02010423 eV
energy without entropy = 1509.01504423 energy(sigma->0) = 1509.01841756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2249501E-02 (-0.8488650E-06)
number of electron 83.9999999 magnetization 0.0001956
augmentation part 3.4936092 magnetization 0.0001369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04002429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83242688
PAW double counting = 11068.78209366 -9359.66175140
entropy T*S EENTRO = 0.00506037
eigenvalues EBANDS = -407.74726192
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02235373 eV
energy without entropy = 1509.01729336 energy(sigma->0) = 1509.02066694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1657089E-02 (-0.4632027E-06)
number of electron 83.9999999 magnetization 0.0001631
augmentation part 3.4936460 magnetization 0.0001142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04826795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83017031
PAW double counting = 11069.60382314 -9360.48361424
entropy T*S EENTRO = 0.00506066
eigenvalues EBANDS = -407.73497161
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02401082 eV
energy without entropy = 1509.01895016 energy(sigma->0) = 1509.02232393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1250615E-02 (-0.2518036E-06)
number of electron 83.9999999 magnetization 0.0001362
augmentation part 3.4936768 magnetization 0.0000954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.05428820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82863137
PAW double counting = 11070.21668220 -9361.09668173
entropy T*S EENTRO = 0.00506086
eigenvalues EBANDS = -407.72595367
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02526143 eV
energy without entropy = 1509.02020057 energy(sigma->0) = 1509.02357448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9516058E-03 (-0.1368326E-06)
number of electron 83.9999999 magnetization 0.0001138
augmentation part 3.4937006 magnetization 0.0000796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.05939813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82752841
PAW double counting = 11070.66981351 -9361.54999114
entropy T*S EENTRO = 0.00506101
eigenvalues EBANDS = -407.71861127
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02621304 eV
energy without entropy = 1509.02115203 energy(sigma->0) = 1509.02452604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6887821E-03 (-0.7504030E-07)
number of electron 83.9999999 magnetization 0.0000952
augmentation part 3.4937152 magnetization 0.0000665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06332640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82670518
PAW double counting = 11070.99749927 -9361.87780539
entropy T*S EENTRO = 0.00506112
eigenvalues EBANDS = -407.71304264
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02690182 eV
energy without entropy = 1509.02184070 energy(sigma->0) = 1509.02521478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4787767E-03 (-0.4203127E-07)
number of electron 83.9999999 magnetization 0.0000797
augmentation part 3.4937246 magnetization 0.0000556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06601607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82610194
PAW double counting = 11071.22620351 -9362.10662448
entropy T*S EENTRO = 0.00506121
eigenvalues EBANDS = -407.70915623
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02738060 eV
energy without entropy = 1509.02231939 energy(sigma->0) = 1509.02569353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3425244E-03 (-0.2411224E-07)
number of electron 83.9999999 magnetization 0.0000668
augmentation part 3.4937323 magnetization 0.0000465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06798845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82566172
PAW double counting = 11071.38186624 -9362.26240016
entropy T*S EENTRO = 0.00506128
eigenvalues EBANDS = -407.70628825
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02772312 eV
energy without entropy = 1509.02266184 energy(sigma->0) = 1509.02603603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2579622E-03 (-0.1411231E-07)
number of electron 83.9999999 magnetization 0.0000560
augmentation part 3.4937385 magnetization 0.0000389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06958625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82532366
PAW double counting = 11071.48934170 -9362.36997294
entropy T*S EENTRO = 0.00506133
eigenvalues EBANDS = -407.70399716
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02798108 eV
energy without entropy = 1509.02291975 energy(sigma->0) = 1509.02629397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1960086E-03 (-0.8385157E-08)
number of electron 83.9999999 magnetization 0.0000470
augmentation part 3.4937430 magnetization 0.0000326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07082057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82505581
PAW double counting = 11071.56781258 -9362.44851700
entropy T*S EENTRO = 0.00506137
eigenvalues EBANDS = -407.70222586
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02817709 eV
energy without entropy = 1509.02311572 energy(sigma->0) = 1509.02648997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1478081E-03 (-0.5041139E-08)
number of electron 83.9999999 magnetization 0.0000395
augmentation part 3.4937463 magnetization 0.0000273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07171867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82485199
PAW double counting = 11071.62839667 -9362.50915318
entropy T*S EENTRO = 0.00506141
eigenvalues EBANDS = -407.70092408
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02832490 eV
energy without entropy = 1509.02326350 energy(sigma->0) = 1509.02663777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1116232E-03 (-0.3054927E-08)
number of electron 83.9999999 magnetization 0.0000332
augmentation part 3.4937488 magnetization 0.0000229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07238188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82470456
PAW double counting = 11071.67596908 -9362.55676278
entropy T*S EENTRO = 0.00506143
eigenvalues EBANDS = -407.69996465
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02843652 eV
energy without entropy = 1509.02337509 energy(sigma->0) = 1509.02674938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8399841E-04 (-0.1867465E-08)
number of electron 83.9999999 magnetization 0.0000279
augmentation part 3.4937507 magnetization 0.0000192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07288138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82459821
PAW double counting = 11071.71269903 -9362.59352017
entropy T*S EENTRO = 0.00506145
eigenvalues EBANDS = -407.69924740
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02852052 eV
energy without entropy = 1509.02345907 energy(sigma->0) = 1509.02683337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6259047E-04 (-0.1155967E-08)
number of electron 83.9999999 magnetization 0.0000235
augmentation part 3.4937521 magnetization 0.0000161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07325497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82451852
PAW double counting = 11071.74034913 -9362.62119119
entropy T*S EENTRO = 0.00506147
eigenvalues EBANDS = -407.69871063
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02858311 eV
energy without entropy = 1509.02352165 energy(sigma->0) = 1509.02689596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4665688E-04 (-0.7256280E-09)
number of electron 83.9999999 magnetization 0.0000198
augmentation part 3.4937531 magnetization 0.0000135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07353492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82445795
PAW double counting = 11071.76086245 -9362.64172057
entropy T*S EENTRO = 0.00506148
eigenvalues EBANDS = -407.69830740
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02862977 eV
energy without entropy = 1509.02356829 energy(sigma->0) = 1509.02694261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3500043E-04 (-0.4617619E-09)
number of electron 83.9999999 magnetization 0.0000167
augmentation part 3.4937539 magnetization 0.0000113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07374553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82441228
PAW double counting = 11071.77609537 -9362.65696571
entropy T*S EENTRO = 0.00506149
eigenvalues EBANDS = -407.69800390
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02866477 eV
energy without entropy = 1509.02360329 energy(sigma->0) = 1509.02697761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2634007E-04 (-0.2981246E-09)
number of electron 83.9999999 magnetization 0.0000140
augmentation part 3.4937545 magnetization 0.0000095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07390395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82437786
PAW double counting = 11071.78752579 -9362.66840538
entropy T*S EENTRO = 0.00506149
eigenvalues EBANDS = -407.69777549
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02869111 eV
energy without entropy = 1509.02362962 energy(sigma->0) = 1509.02700395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1979760E-04 (-0.1953149E-09)
number of electron 83.9999999 magnetization 0.0000118
augmentation part 3.4937550 magnetization 0.0000080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07402262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82435189
PAW double counting = 11071.79619767 -9362.67708405
entropy T*S EENTRO = 0.00506150
eigenvalues EBANDS = -407.69760428
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02871091 eV
energy without entropy = 1509.02364941 energy(sigma->0) = 1509.02702374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1489749E-04 (-0.1293742E-09)
number of electron 83.9999999 magnetization 0.0000100
augmentation part 3.4937553 magnetization 0.0000067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07411134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82433264
PAW double counting = 11071.80280046 -9362.68369186
entropy T*S EENTRO = 0.00506150
eigenvalues EBANDS = -407.69747639
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02872581 eV
energy without entropy = 1509.02366431 energy(sigma->0) = 1509.02703864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1117303E-04 (-0.8603351E-10)
number of electron 83.9999999 magnetization 0.0000084
augmentation part 3.4937556 magnetization 0.0000057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07417751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82431829
PAW double counting = 11071.80781077 -9362.68870584
entropy T*S EENTRO = 0.00506150
eigenvalues EBANDS = -407.69738102
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02873698 eV
energy without entropy = 1509.02367548 energy(sigma->0) = 1509.02704981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8376271E-05 (-0.5723603E-10)
number of electron 83.9999999 magnetization 0.0000071
augmentation part 3.4937558 magnetization 0.0000048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07422676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82430745
PAW double counting = 11071.81159212 -9362.69248989
entropy T*S EENTRO = 0.00506150
eigenvalues EBANDS = -407.69730986
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02874536 eV
energy without entropy = 1509.02368385 energy(sigma->0) = 1509.02705819
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.7430
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
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E-fermi : 2.1413 XC(G=0): -6.3528 alpha+bet : -8.7441
Fermi energy: 2.1413268104
spin component 1
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.830E-09 -.830E-09 -.510E-07 -.132E-13 -.933E-14 -.229E-13 -.108E-18 -.325E-18 -.203E-18
0.829E-09 0.832E-09 0.510E-07 0.140E-13 0.933E-14 0.235E-13 0.271E-18 0.542E-18 0.298E-18
0.347E-13 0.903E-13 -.829E-13 0.111E-15 0.000E+00 0.580E-13 0.000E+00 0.000E+00 0.103E-24
-.871E-12 -.176E-11 0.834E-12 0.137E-13 -.142E-13 0.598E-20 0.000E+00 -.517E-25 0.000E+00
-.615E+02 -.448E-05 -.492E-05 0.624E+02 0.000E+00 -.518E-15 -.134E+01 -.173E-17 0.000E+00
0.615E+02 0.448E-05 0.492E-05 -.624E+02 0.000E+00 0.206E-15 0.134E+01 0.347E-17 0.347E-17
-.510E-05 -.510E-05 -.615E+02 -.116E-13 0.178E-14 0.624E+02 0.000E+00 0.347E-17 -.134E+01
0.510E-05 0.510E-05 0.615E+02 0.709E-14 0.888E-15 -.624E+02 0.694E-17 -.347E-17 0.134E+01
-.448E-05 -.615E+02 -.492E-05 -.119E-14 0.624E+02 -.348E-14 -.694E-17 -.134E+01 -.867E-17
0.448E-05 0.615E+02 0.492E-05 0.564E-14 -.624E+02 0.310E-14 -.347E-17 0.134E+01 -.520E-17
-----------------------------------------------------------------------------------------------
-.114E-10 -.953E-11 0.555E-11 -.733E-16 0.000E+00 -.748E-14 -.347E-17 0.000E+00 -.139E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.62355 2.62355 2.62355 0.000000 0.000000 -0.000000
7.87065 7.87065 7.87065 0.000000 0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
5.24710 5.24710 5.24710 0.000000 0.000000 -0.000000
2.54514 5.24710 5.24710 -0.433879 0.000000 -0.000000
7.94906 5.24710 5.24710 0.433879 0.000000 -0.000000
5.24710 5.24710 2.54514 0.000000 0.000000 -0.433879
5.24710 5.24710 7.94906 0.000000 0.000000 0.433879
5.24710 2.54514 5.24710 0.000000 -0.433879 -0.000000
5.24710 7.94906 5.24710 0.000000 0.433879 -0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1509.0287453555 eV
energy without entropy= 1509.0236838506 energy(sigma->0) = 1509.02705819
--------------------------------------------------------------------------------------------------------
CMBJ = 1.3476
--------------------------------------------------------------------------------------------------------
volume of typ 1: 37.6 %
volume of typ 2: 4.3 %
volume of typ 3: 3.5 %
volume of typ 4: 8.4 %
total charge
# of ion s p d tot
------------------------------------------
1 1.962 5.831 0.151 7.945
2 1.962 5.831 0.151 7.945
3 0.498 0.449 9.946 10.893
4 0.095 0.083 9.219 9.396
5 1.315 2.942 0.008 4.265
6 1.315 2.942 0.008 4.265
7 1.316 2.927 0.008 4.250
8 1.316 2.927 0.008 4.250
9 1.315 2.942 0.008 4.265
10 1.315 2.942 0.008 4.265
--------------------------------------------------
tot 12.41 29.82 19.51 61.74
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 -0.000 -0.000 0.000 -0.000
4 -0.000 0.000 0.000 0.000
5 0.000 0.000 -0.000 0.000
6 0.000 0.000 -0.000 0.000
7 0.000 0.000 -0.000 0.000
8 0.000 0.000 -0.000 0.000
9 0.000 0.000 -0.000 0.000
10 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 438974. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 28101. kBytes
fftplans : 822. kBytes
grid : 2929. kBytes
one-center: 31. kBytes
wavefun : 377091. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2750.799
User time (sec): 2744.609
System time (sec): 6.191
Elapsed time (sec): 2791.180
Maximum memory used (kb): 567400.
Average memory used (kb): N/A
Minor page faults: 111738
Major page faults: 93
Voluntary context switches: 949697