vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.04 18:46:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.563 0.611 0.038- 13 1.83
2 0.688 0.142 0.900- 23 1.68 16 2.47 7 2.55
3 0.535 0.385 0.081- 19 1.11
4 0.144 0.313 0.160- 18 0.65 17 2.16 20 2.32
5 0.553 0.572 0.479- 29 2.25
6 0.301 0.689 0.920-
7 0.917 0.135 0.071- 23 1.99 34 2.01 2 2.55
8 0.976 0.495 0.301-
9 0.932 0.775 0.993- 14 2.38
10 0.291 0.932 0.606- 25 2.30
11 0.878 0.375 0.874- 17 1.81 24 2.11
12 0.637 0.909 0.641- 25 1.80
13 0.498 0.541 0.939- 1 1.83
14 0.093 0.867 0.907- 9 2.38
15 0.330 0.184 0.382-
16 0.371 0.119 0.904- 2 2.47
17 0.962 0.343 0.018- 18 1.56 11 1.81 4 2.16 24 2.28
18 0.108 0.317 0.106- 4 0.65 17 1.56 20 2.05
19 0.512 0.389 0.980- 3 1.11
20 0.224 0.249 0.988- 33 0.86 18 2.05 4 2.32
21 0.822 0.339 0.633-
22 0.437 0.950 0.165- 31 1.53
23 0.877 0.184 0.913- 2 1.68 7 1.99 24 2.13
24 0.756 0.282 0.916- 11 2.11 23 2.13 17 2.28
25 0.530 0.987 0.689- 12 1.80 10 2.30
26 0.809 0.151 0.628-
27 0.392 0.730 0.391- 32 1.91
28 0.951 0.877 0.532-
29 0.748 0.598 0.331- 5 2.25
30 0.195 0.456 0.597-
31 0.478 0.021 0.215- 22 1.53
32 0.391 0.734 0.568- 27 1.91
33 0.204 0.238 0.912- 20 0.86
34 0.032 0.101 0.225- 7 2.01
35 0.992 0.548 0.886-
36 0.063 0.273 0.667-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.563422720 0.611430470 0.038112170
0.688373330 0.141613910 0.899899820
0.534534580 0.384922880 0.080857570
0.143551990 0.312515540 0.159619330
0.552760500 0.572449570 0.478664150
0.301280500 0.689007630 0.919635550
0.917450910 0.135095370 0.070585320
0.976498690 0.494522340 0.300610540
0.932121360 0.775362790 0.993299470
0.291432450 0.931992600 0.605770370
0.877522750 0.375371750 0.873534730
0.636755380 0.909274030 0.640995970
0.497508880 0.540606700 0.939465960
0.093131440 0.866893560 0.906550280
0.330166570 0.184309560 0.382311560
0.371039140 0.119230050 0.904178090
0.961808230 0.343495640 0.018428610
0.108334590 0.316689400 0.105987070
0.511874080 0.389352460 0.979629800
0.223665710 0.249114830 0.987789910
0.821622790 0.338956290 0.633241950
0.436911330 0.950348990 0.165014700
0.876736730 0.184415440 0.912917020
0.755760990 0.282075890 0.916233160
0.529834010 0.986670810 0.688545140
0.809428100 0.151195550 0.627931770
0.392197130 0.730380310 0.391166010
0.951470750 0.876773930 0.532150980
0.747656250 0.597939280 0.330519290
0.194827420 0.455736600 0.597407030
0.478437590 0.021247270 0.214733510
0.391334210 0.734355720 0.567549550
0.204236450 0.238139420 0.912346010
0.031687070 0.100736150 0.225405770
0.992469860 0.548245710 0.885637870
0.063219340 0.273080260 0.666638790
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
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
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 = 2 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 = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 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 = 2 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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 38 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(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
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
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.56342272 0.61143047 0.03811217
0.68837333 0.14161391 0.89989982
0.53453458 0.38492288 0.08085757
0.14355199 0.31251554 0.15961933
0.55276050 0.57244957 0.47866415
0.30128050 0.68900763 0.91963555
0.91745091 0.13509537 0.07058532
0.97649869 0.49452234 0.30061054
0.93212136 0.77536279 0.99329947
0.29143245 0.93199260 0.60577037
0.87752275 0.37537175 0.87353473
0.63675538 0.90927403 0.64099597
0.49750888 0.54060670 0.93946596
0.09313144 0.86689356 0.90655028
0.33016657 0.18430956 0.38231156
0.37103914 0.11923005 0.90417809
0.96180823 0.34349564 0.01842861
0.10833459 0.31668940 0.10598707
0.51187408 0.38935246 0.97962980
0.22366571 0.24911483 0.98778991
0.82162279 0.33895629 0.63324195
0.43691133 0.95034899 0.16501470
0.87673673 0.18441544 0.91291702
0.75576099 0.28207589 0.91623316
0.52983401 0.98667081 0.68854514
0.80942810 0.15119555 0.62793177
0.39219713 0.73038031 0.39116601
0.95147075 0.87677393 0.53215098
0.74765625 0.59793928 0.33051929
0.19482742 0.45573660 0.59740703
0.47843759 0.02124727 0.21473351
0.39133421 0.73435572 0.56754955
0.20423645 0.23813942 0.91234601
0.03168707 0.10073615 0.22540577
0.99246986 0.54824571 0.88563787
0.06321934 0.27308026 0.66663879
position of ions in cartesian coordinates (Angst):
4.31756465 12.02261847 0.41303150
5.27507367 2.78456847 9.75244832
4.09619194 7.56877708 0.87627451
1.10005325 6.14502431 1.72983618
4.23585899 11.25613314 5.18740785
2.30874260 13.54802593 9.96632956
7.03051807 2.65639377 0.76495147
7.48300711 9.72384222 3.25779458
7.14293919 15.24603608 10.76464461
2.23327601 18.32586369 6.56489100
6.72454459 7.38097226 9.46672299
4.87952015 17.87914618 6.94663999
3.81246030 10.63000360 10.18123687
0.71367554 17.04581476 9.82452109
2.53009944 3.62409731 4.14320978
2.84331003 2.34443240 9.79881305
7.37043265 6.75418912 0.19971564
0.83017880 6.22709534 1.14860943
3.92254226 7.65587636 10.61650285
1.71397270 4.89836981 10.70493608
6.29617760 6.66493143 6.86260766
3.34809521 18.68680723 1.78830721
6.71852124 3.62617924 9.89351910
5.79147204 5.54648643 9.92945698
4.06017100 19.40100680 7.46194270
6.20272847 2.97297322 6.80505985
3.00544583 14.36154107 4.23916775
7.29121550 17.24009346 5.76705853
5.72936461 11.75733986 3.58192348
1.49298200 8.96119434 6.47425531
3.66631510 0.41778719 2.32712288
2.99883318 14.43970996 6.15068204
1.56508434 4.68255923 9.88733092
0.24282119 1.98078499 2.44278093
7.60539578 10.78021022 9.59788786
0.48445612 5.36960446 7.22453789
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 396815. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3285. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 1483 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) : 0.8903893E+03 (-0.4104068E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -2781.81276062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.64559264
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00099364
eigenvalues EBANDS = -255.79976237
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 890.38925838 eV
energy without entropy = 890.38826474 energy(sigma->0) = 890.38892717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5094
total energy-change (2. order) :-0.6659505E+03 (-0.6268073E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -2781.81276062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.64559264
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00293230
eigenvalues EBANDS = -921.74631919
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.43877562 eV
energy without entropy = 224.44170792 energy(sigma->0) = 224.43975305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5211
total energy-change (2. order) :-0.1215600E+03 (-0.1172676E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -2781.81276062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.64559264
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02693859
eigenvalues EBANDS = -1043.28235029
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.87873823 eV
energy without entropy = 102.90567682 energy(sigma->0) = 102.88771776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5031
total energy-change (2. order) :-0.6874499E+01 (-0.6809605E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -2781.81276062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.64559264
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03727378
eigenvalues EBANDS = -1050.14651455
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.00423878 eV
energy without entropy = 96.04151256 energy(sigma->0) = 96.01666337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5130
total energy-change (2. order) :-0.2695005E+00 (-0.2692688E+00)
number of electron 141.9999930 magnetization 32.2752404
augmentation part -7.5099816 magnetization 21.2706756
Broyden mixing:
rms(total) = 0.63071E+02 rms(broyden)= 0.63071E+02
rms(prec ) = 0.63152E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -2781.81276062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.64559264
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03745370
eigenvalues EBANDS = -1050.41583515
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.73473826 eV
energy without entropy = 95.77219196 energy(sigma->0) = 95.74722283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5382
total energy-change (2. order) : 0.5799430E+02 (-0.3561267E+02)
number of electron 141.9999928 magnetization 29.7275128
augmentation part -7.8214757 magnetization 15.7991135
Broyden mixing:
rms(total) = 0.12088E+02 rms(broyden)= 0.12088E+02
rms(prec ) = 0.12810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -3087.10311926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.68737008
PAW double counting = 325686.57867781 -325133.70266480
entropy T*S EENTRO = -0.00103154
eigenvalues EBANDS = -708.42544902
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.72903568 eV
energy without entropy = 153.73006722 energy(sigma->0) = 153.72937953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4815
total energy-change (2. order) :-0.6908922E+02 (-0.3066243E+02)
number of electron 141.9999939 magnetization 27.2458473
augmentation part -7.0725646 magnetization 16.9790996
Broyden mixing:
rms(total) = 0.18451E+02 rms(broyden)= 0.18451E+02
rms(prec ) = 0.19705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9086
1.3202 0.4970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -2874.92971217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.16729827
PAW double counting = 312847.46994635 -312295.05595710
entropy T*S EENTRO = -0.00767456
eigenvalues EBANDS = -987.73948523
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84.63981159 eV
energy without entropy = 84.64748616 energy(sigma->0) = 84.64236978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5229
total energy-change (2. order) : 0.5958312E+02 (-0.5094480E+02)
number of electron 141.9999949 magnetization 25.8785929
augmentation part -6.9781268 magnetization 17.3226291
Broyden mixing:
rms(total) = 0.97377E+01 rms(broyden)= 0.97373E+01
rms(prec ) = 0.10664E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
1.2881 0.4886 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -3066.74239255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.11021678
PAW double counting = 443974.06402053 -443423.01113064
entropy T*S EENTRO = 0.01135232
eigenvalues EBANDS = -741.05869392
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.22293153 eV
energy without entropy = 144.21157920 energy(sigma->0) = 144.21914742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) : 0.4406005E+02 (-0.1488276E+02)
number of electron 141.9999941 magnetization 25.8383461
augmentation part -7.2814107 magnetization 14.1905894
Broyden mixing:
rms(total) = 0.67680E+01 rms(broyden)= 0.67679E+01
rms(prec ) = 0.68938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5784
1.2760 0.4911 0.4911 0.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -3012.78669497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.80005199
PAW double counting = 463103.79001680 -462553.11526821
entropy T*S EENTRO = 0.02598075
eigenvalues EBANDS = -751.90099548
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 188.28297948 eV
energy without entropy = 188.25699873 energy(sigma->0) = 188.27431923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) :-0.2070463E+01 (-0.2221024E+01)
number of electron 141.9999941 magnetization 25.6393313
augmentation part -7.4102749 magnetization 13.6091286
Broyden mixing:
rms(total) = 0.89681E+01 rms(broyden)= 0.89680E+01
rms(prec ) = 0.90589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5103
0.8786 0.6558 0.6558 0.1855 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -3014.65155896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.88738866
PAW double counting = 463883.81332613 -463333.16295250
entropy T*S EENTRO = 0.03218722
eigenvalues EBANDS = -752.00108901
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.21251680 eV
energy without entropy = 186.18032958 energy(sigma->0) = 186.20178773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5292
total energy-change (2. order) : 0.5098326E+01 (-0.1077968E+01)
number of electron 141.9999941 magnetization 25.5411657
augmentation part -7.4674584 magnetization 11.1237018
Broyden mixing:
rms(total) = 0.11508E+02 rms(broyden)= 0.11508E+02
rms(prec ) = 0.11539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5533
0.9586 0.6419 0.6419 0.4496 0.4496 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -3014.41511677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.42129825
PAW double counting = 421485.76848203 -420934.88152778
entropy T*S EENTRO = 0.02376258
eigenvalues EBANDS = -746.83345114
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.31084322 eV
energy without entropy = 191.28708064 energy(sigma->0) = 191.30292236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) :-0.3849027E+01 (-0.1598681E+01)
number of electron 141.9999939 magnetization 25.4590334
augmentation part -7.5773153 magnetization 12.4339719
Broyden mixing:
rms(total) = 0.14490E+02 rms(broyden)= 0.14490E+02
rms(prec ) = 0.14528E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4757
0.9639 0.6377 0.6377 0.4486 0.4486 0.1769 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -3011.89459833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.21012041
PAW double counting = 374596.18074014 -374044.73977522
entropy T*S EENTRO = -0.04268635
eigenvalues EBANDS = -751.90173619
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.46181622 eV
energy without entropy = 187.50450257 energy(sigma->0) = 187.47604500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4662
total energy-change (2. order) :-0.7062906E-01 (-0.2060602E+00)
number of electron 141.9999938 magnetization 25.7407444
augmentation part -7.6220660 magnetization 12.6462733
Broyden mixing:
rms(total) = 0.15284E+02 rms(broyden)= 0.15284E+02
rms(prec ) = 0.15318E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5074
1.1117 0.5974 0.5974 0.4689 0.3679 0.3679 0.3418 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -3010.66538364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.14226909
PAW double counting = 367442.41581856 -366890.89587623
entropy T*S EENTRO = -0.03302637
eigenvalues EBANDS = -753.35806864
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.39118717 eV
energy without entropy = 187.42421353 energy(sigma->0) = 187.40219596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.1310045E+01 (-0.3243953E+00)
number of electron 141.9999938 magnetization 23.8098577
augmentation part -7.5972218 magnetization 10.6344081
Broyden mixing:
rms(total) = 0.14252E+02 rms(broyden)= 0.14252E+02
rms(prec ) = 0.14284E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
1.4605 0.9812 0.9812 0.5494 0.4749 0.4749 0.4080 0.4080 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -3014.46774767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.64976481
PAW double counting = 382890.95507288 -382339.62333711
entropy T*S EENTRO = 0.02074852
eigenvalues EBANDS = -748.60373214
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 188.70123224 eV
energy without entropy = 188.68048372 energy(sigma->0) = 188.69431607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.9017710E+00 (-0.4722760E+01)
number of electron 141.9999937 magnetization 21.0650886
augmentation part -7.4125824 magnetization 9.7548805
Broyden mixing:
rms(total) = 0.14420E+02 rms(broyden)= 0.14420E+02
rms(prec ) = 0.14489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
1.6604 1.1601 1.1601 0.1938 0.6203 0.5213 0.5213 0.3923 0.3923 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -3013.13712647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.76792682
PAW double counting = 389310.97508917 -388759.31478519
entropy T*S EENTRO = -0.03945958
eigenvalues EBANDS = -753.98632240
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.79946128 eV
energy without entropy = 187.83892086 energy(sigma->0) = 187.81261447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3699
total energy-change (2. order) : 0.2061733E+02 (-0.8559602E+01)
number of electron 141.9999936 magnetization 19.2616932
augmentation part -7.5020586 magnetization 10.0123983
Broyden mixing:
rms(total) = 0.18635E+02 rms(broyden)= 0.18635E+02
rms(prec ) = 0.18676E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.6204 1.2174 1.2174 0.9997 0.1938 0.4830 0.4830 0.4502 0.4084 0.4084
0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -3001.65348978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -207.70574693
PAW double counting = 310863.85307422 -310310.48165971
entropy T*S EENTRO = -0.01047650
eigenvalues EBANDS = -764.65490521
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.41678866 eV
energy without entropy = 208.42726516 energy(sigma->0) = 208.42028083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) : 0.1307605E+02 (-0.4499416E+01)
number of electron 141.9999931 magnetization 18.9215809
augmentation part -8.3457849 magnetization 9.8716834
Broyden mixing:
rms(total) = 0.26145E+02 rms(broyden)= 0.26145E+02
rms(prec ) = 0.26217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
1.2449 1.2449 1.4293 1.1989 0.1938 0.4738 0.4738 0.4496 0.4098 0.4098
0.3162 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -2998.57874015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -191.10455964
PAW double counting = 241717.30053056 -241162.85102107
entropy T*S EENTRO = 0.02207191
eigenvalues EBANDS = -772.36543453
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.49283966 eV
energy without entropy = 221.47076775 energy(sigma->0) = 221.48548235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5058
total energy-change (2. order) :-0.1275741E+01 (-0.4334872E+01)
number of electron 141.9999932 magnetization 19.0919716
augmentation part -7.6017083 magnetization 10.4182404
Broyden mixing:
rms(total) = 0.25929E+02 rms(broyden)= 0.25929E+02
rms(prec ) = 0.25965E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
1.6509 1.2546 1.2546 0.9728 0.4958 0.4958 0.4133 0.4133 0.4324 0.3166
0.2386 0.1937 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -2982.88025476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -194.07958844
PAW double counting = 234308.58082329 -233754.11699396
entropy T*S EENTRO = -0.01154031
eigenvalues EBANDS = -786.34533978
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 220.21709860 eV
energy without entropy = 220.22863891 energy(sigma->0) = 220.22094537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.2793817E+01 (-0.2651085E+00)
number of electron 141.9999932 magnetization 18.9475749
augmentation part -7.5283724 magnetization 10.5012535
Broyden mixing:
rms(total) = 0.25772E+02 rms(broyden)= 0.25772E+02
rms(prec ) = 0.25810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6435
1.6338 1.3091 1.3091 0.9875 0.1939 0.4243 0.4243 0.4700 0.4700 0.4088
0.4088 0.4284 0.2957 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -2982.54208682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -196.34490054
PAW double counting = 240558.21195898 -240003.86676403
entropy T*S EENTRO = -0.01696059
eigenvalues EBANDS = -787.08795791
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 217.42328167 eV
energy without entropy = 217.44024226 energy(sigma->0) = 217.42893520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3717
total energy-change (2. order) :-0.4309448E+01 (-0.5290090E+00)
number of electron 141.9999932 magnetization 18.2796631
augmentation part -7.5169337 magnetization 9.6041804
Broyden mixing:
rms(total) = 0.26577E+02 rms(broyden)= 0.26577E+02
rms(prec ) = 0.26613E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
1.6555 1.6555 1.6151 0.7580 0.7580 0.8515 0.1939 0.5030 0.5030 0.4117
0.4117 0.3801 0.3801 0.2877 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = -586.38737622
-Hartree energ DENC = -2980.04805215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -201.00835543
PAW double counting = 230706.14553866 -230151.83396101
entropy T*S EENTRO = -0.00896736
eigenvalues EBANDS = -789.20236195
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.11383334 eV
energy without entropy = 213.12280070 energy(sigma->0) = 213.11682246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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