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 02:26:04
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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
MAGMOM = 34*0 0.107
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 = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 0.885 0.223 0.976- 32 2.42
2 0.989 0.669 0.604-
3 0.341 0.242 0.285- 19 1.16 29 1.24
4 0.331 0.843 0.377- 25 1.44 23 2.41 7 2.46 20 2.52
5 0.854 0.056 0.231- 14 1.09 6 1.78
6 0.935 0.039 0.081- 5 1.78 14 2.26 32 2.34 16 2.61
7 0.176 0.949 0.326- 11 2.25 8 2.28 14 2.40 4 2.46 25 2.48 24 2.62
8 0.315 0.042 0.248- 24 0.57 21 1.35 30 1.52 11 1.65 7 2.28 27 2.40
9 0.942 0.729 0.949- 10 2.24
10 0.868 0.813 0.078- 9 2.24
11 0.364 0.028 0.394- 27 1.21 8 1.65 24 2.13 7 2.25 23 2.43
12 0.078 0.011 0.784- 16 2.50
13 0.910 0.033 0.476- 14 2.05
14 0.954 0.032 0.289- 5 1.09 13 2.05 6 2.26 7 2.40
15 0.210 0.149 0.700-
16 0.124 0.109 0.927- 12 2.50 6 2.61 32 2.64
17 0.335 0.393 0.992- 22 1.99
18 0.488 0.647 0.676-
19 0.482 0.222 0.297- 3 1.16 29 1.60
20 0.659 0.839 0.386- 25 1.87 23 2.12 4 2.52
21 0.330 0.067 0.132- 24 0.89 30 1.05 8 1.35
22 0.357 0.432 0.823- 17 1.99
23 0.539 0.931 0.332- 25 1.00 27 1.79 20 2.12 4 2.41 11 2.43
24 0.344 0.042 0.199- 8 0.57 21 0.89 30 1.17 11 2.13 7 2.62
25 0.463 0.895 0.366- 23 1.00 4 1.44 20 1.87 27 2.37 7 2.48
26 0.345 0.864 0.986-
27 0.514 0.011 0.409- 11 1.21 23 1.79 25 2.37 8 2.40
28 0.609 0.998 0.788-
29 0.402 0.295 0.330- 3 1.24 19 1.60
30 0.442 0.086 0.175- 21 1.05 24 1.17 8 1.52
31 0.561 0.152 0.699-
32 0.780 0.109 0.945- 33 1.51 6 2.34 1 2.42 16 2.64
33 0.856 0.080 0.827- 32 1.51
34 0.452 0.309 0.819-
35 0.855 0.063 0.644-
-----------------------------------------------------------------------------
| |
| 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)
0.885472830 0.223451110 0.975559820
0.989170660 0.668741350 0.603741330
0.341139020 0.241840980 0.285033920
0.330776910 0.842918330 0.376845320
0.853968770 0.055663750 0.231485460
0.935210820 0.038683180 0.081008780
0.176338120 0.948919060 0.325889920
0.314944620 0.041925690 0.247893080
0.942275320 0.728824440 0.948641780
0.868041270 0.812612380 0.078209070
0.363812240 0.028234930 0.394099280
0.078103120 0.010932580 0.784282840
0.909561900 0.032553010 0.475704390
0.953573260 0.032401290 0.288896070
0.210349570 0.148848680 0.699970090
0.124419690 0.109090330 0.927011470
0.334749940 0.392978230 0.991950800
0.488349020 0.647158260 0.675601510
0.482100990 0.221961560 0.296724720
0.659008410 0.839096840 0.385829240
0.329736270 0.066726150 0.131943930
0.356875630 0.432399370 0.823328920
0.539043450 0.931297500 0.331502820
0.344184100 0.041757760 0.199422750
0.462977960 0.894520390 0.365560400
0.345285170 0.863838090 0.986398080
0.514377680 0.011125100 0.408732970
0.609111860 0.998065860 0.788278460
0.402322170 0.294969740 0.329963190
0.441871530 0.085654630 0.175004810
0.560737290 0.152298640 0.698533270
0.780304750 0.108849710 0.944898200
0.856252950 0.080417940 0.827444940
0.452180350 0.308888780 0.819182500
0.855030000 0.062581630 0.644047120
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
----------------------------------------------------------------------------------------
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= 88
number of dos NEDOS = 301 number of ions NIONS = 35
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 1 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 = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 20
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)
0.88547283 0.22345111 0.97555982
0.98917066 0.66874135 0.60374133
0.34113902 0.24184098 0.28503392
0.33077691 0.84291833 0.37684532
0.85396877 0.05566375 0.23148546
0.93521082 0.03868318 0.08100878
0.17633812 0.94891906 0.32588992
0.31494462 0.04192569 0.24789308
0.94227532 0.72882444 0.94864178
0.86804127 0.81261238 0.07820907
0.36381224 0.02823493 0.39409928
0.07810312 0.01093258 0.78428284
0.90956190 0.03255301 0.47570439
0.95357326 0.03240129 0.28889607
0.21034957 0.14884868 0.69997009
0.12441969 0.10909033 0.92701147
0.33474994 0.39297823 0.99195080
0.48834902 0.64715826 0.67560151
0.48210099 0.22196156 0.29672472
0.65900841 0.83909684 0.38582924
0.32973627 0.06672615 0.13194393
0.35687563 0.43239937 0.82332892
0.53904345 0.93129750 0.33150282
0.34418410 0.04175776 0.19942275
0.46297796 0.89452039 0.36556040
0.34528517 0.86383809 0.98639808
0.51437768 0.01112510 0.40873297
0.60911186 0.99806586 0.78827846
0.40232217 0.29496974 0.32996319
0.44187153 0.08565463 0.17500481
0.56073729 0.15229864 0.69853327
0.78030475 0.10884971 0.94489820
0.85625295 0.08041794 0.82744494
0.45218035 0.30888878 0.81918250
0.85503000 0.06258163 0.64404712
position of ions in cartesian coordinates (Angst):
6.78546684 4.39374152 10.57239541
7.58011368 13.14952804 6.54290177
2.61418242 4.75534337 3.08898670
2.53477654 16.57438741 4.08397071
6.54404808 1.09452188 2.50866812
7.16661403 0.76063124 0.87791321
1.35129665 18.65869037 3.53175379
2.41345212 0.82438904 2.68648176
7.22075000 14.33094785 10.28067762
6.65188706 15.97847849 0.84757203
2.78792958 0.55518625 4.27095636
0.59851202 0.21496841 8.49947705
6.97006380 0.64009309 5.15533216
7.30732725 0.63710981 3.13084182
1.61192979 2.92682648 7.58575786
0.95344053 2.14505407 10.04626432
2.56522227 7.72717023 10.75002873
3.74226738 12.72513758 7.32166922
3.69438810 4.36445235 3.21568294
5.05004735 16.49924507 4.18133179
2.52680201 1.31204296 1.42991067
2.73477364 8.50231205 8.92262957
4.13074386 18.31219587 3.59258225
2.63751718 0.82108701 2.16119619
3.54784641 17.58904388 3.96167310
2.64595479 16.98573475 10.68985246
3.94172760 0.21875395 4.42954547
4.66768509 19.62506881 8.54277862
3.08303502 5.80001949 3.57589688
3.38610572 1.68423556 1.89657263
4.29698593 2.99466339 7.57018667
5.97955333 2.14032273 10.24010747
6.56155198 1.58126600 8.96723595
3.46510324 6.07371097 8.87769374
6.55218039 1.23054885 6.97970609
--------------------------------------------------------------------------------------------------------
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 271183. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 169027. 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 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 1054 (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 : 2816
total energy-change (2. order) : 0.1411707E+04 (-0.3972119E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7382.00410416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.65469610
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01126317
eigenvalues EBANDS = -257.45533775
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1411.70671546 eV
energy without entropy = 1411.71797863 energy(sigma->0) = 1411.71046985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) :-0.8219935E+03 (-0.7880303E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7382.00410416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.65469610
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00472601
eigenvalues EBANDS = -1079.46483827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 589.71320412 eV
energy without entropy = 589.70847811 energy(sigma->0) = 589.71162879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5096
total energy-change (2. order) :-0.2355434E+03 (-0.2284901E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7382.00410416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.65469610
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00638920
eigenvalues EBANDS = -1315.00993794
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.16976764 eV
energy without entropy = 354.16337844 energy(sigma->0) = 354.16763791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.3050492E+02 (-0.2919734E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7382.00410416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.65469610
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02315661
eigenvalues EBANDS = -1345.53162962
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.66484337 eV
energy without entropy = 323.64168676 energy(sigma->0) = 323.65712450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.2528752E+01 (-0.2443287E+01)
number of electron 136.0000005 magnetization 0.0934941
augmentation part -10.3050940 magnetization 0.0790529
Broyden mixing:
rms(total) = 0.17388E+03 rms(broyden)= 0.17388E+03
rms(prec ) = 0.17397E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7382.00410416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.65469610
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01081696
eigenvalues EBANDS = -1348.02640772
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.13609170 eV
energy without entropy = 321.14690866 energy(sigma->0) = 321.13969735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5040
total energy-change (2. order) : 0.7459200E+02 (-0.2001666E+03)
number of electron 135.9999993 magnetization 0.0824358
augmentation part -7.4601366 magnetization 0.0796309
Broyden mixing:
rms(total) = 0.39481E+02 rms(broyden)= 0.39481E+02
rms(prec ) = 0.39810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8178
0.8178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -8034.50072247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.45290623
PAW double counting = 2933115.91713243 -2932565.28201498
entropy T*S EENTRO = -0.00524713
eigenvalues EBANDS = -623.61166014
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.72809554 eV
energy without entropy = 395.73334266 energy(sigma->0) = 395.72984458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.7688967E+02 (-0.4427113E+02)
number of electron 135.9999998 magnetization 0.0583092
augmentation part -8.7057081 magnetization 0.6312941
Broyden mixing:
rms(total) = 0.16941E+02 rms(broyden)= 0.16941E+02
rms(prec ) = 0.17181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5129
0.8302 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7611.18914816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.16373583
PAW double counting = 1910752.91956045 -1910201.70832346
entropy T*S EENTRO = -0.01279974
eigenvalues EBANDS = -969.89130186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 472.61776545 eV
energy without entropy = 472.63056518 energy(sigma->0) = 472.62203202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) : 0.8411662E+00 (-0.1870501E+02)
number of electron 136.0000000 magnetization 0.0574012
augmentation part -8.9978416 magnetization 0.1750750
Broyden mixing:
rms(total) = 0.27665E+02 rms(broyden)= 0.27665E+02
rms(prec ) = 0.27718E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3423
0.8301 0.1959 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7678.30026334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.39737960
PAW double counting = 1970907.22294991 -1970356.67412154
entropy T*S EENTRO = 0.00723512
eigenvalues EBANDS = -902.06300292
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.45893167 eV
energy without entropy = 473.45169655 energy(sigma->0) = 473.45651996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.4105981E+00 (-0.1528615E+01)
number of electron 135.9999999 magnetization 0.0815619
augmentation part -9.0247565 magnetization 0.0520854
Broyden mixing:
rms(total) = 0.26243E+02 rms(broyden)= 0.26243E+02
rms(prec ) = 0.26287E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4685
0.7553 0.4307 0.3441 0.3441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7682.48544135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.19983159
PAW double counting = 2009076.65554379 -2008526.29026581
entropy T*S EENTRO = 0.02547730
eigenvalues EBANDS = -897.49946660
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.86952978 eV
energy without entropy = 473.84405248 energy(sigma->0) = 473.86103735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.1463906E+01 (-0.8558363E+00)
number of electron 135.9999999 magnetization 0.1484824
augmentation part -9.0147383 magnetization 0.1380066
Broyden mixing:
rms(total) = 0.28389E+02 rms(broyden)= 0.28389E+02
rms(prec ) = 0.28420E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
0.8175 0.8175 0.8154 0.4560 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7728.30203438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.90712433
PAW double counting = 1838060.41499347 -1837510.10862745
entropy T*S EENTRO = -0.04992662
eigenvalues EBANDS = -853.30517128
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 472.40562345 eV
energy without entropy = 472.45555007 energy(sigma->0) = 472.42226566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.2585300E+02 (-0.9614700E+01)
number of electron 135.9999998 magnetization 0.2430651
augmentation part -9.1195776 magnetization 0.4882933
Broyden mixing:
rms(total) = 0.39641E+02 rms(broyden)= 0.39641E+02
rms(prec ) = 0.39747E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7840
1.2202 1.2202 0.8974 0.4708 0.4708 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7661.22537906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.69588301
PAW double counting = 1544037.62386727 -1543487.68069278
entropy T*S EENTRO = -0.00611007
eigenvalues EBANDS = -947.12669442
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 446.55262197 eV
energy without entropy = 446.55873204 energy(sigma->0) = 446.55465866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.1794260E+02 (-0.5844975E+01)
number of electron 136.0000001 magnetization 0.2531718
augmentation part -9.0077639 magnetization 1.2169564
Broyden mixing:
rms(total) = 0.49554E+02 rms(broyden)= 0.49554E+02
rms(prec ) = 0.49638E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
1.4010 1.4010 0.9688 0.5196 0.5196 0.5535 0.5535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7702.43711959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.65577250
PAW double counting = 1328930.01337444 -1328381.03887187
entropy T*S EENTRO = -0.01556034
eigenvalues EBANDS = -925.91953921
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.61002497 eV
energy without entropy = 428.62558531 energy(sigma->0) = 428.61521175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.1625883E+01 (-0.9549390E+01)
number of electron 136.0000001 magnetization 0.2735762
augmentation part -8.9561933 magnetization 0.9127081
Broyden mixing:
rms(total) = 0.52033E+02 rms(broyden)= 0.52033E+02
rms(prec ) = 0.52181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8133
1.5543 1.0855 1.0855 0.5827 0.5827 0.6463 0.6463 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7716.46862871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.04001621
PAW double counting = 1407025.03463868 -1406477.32261391
entropy T*S EENTRO = 0.00820166
eigenvalues EBANDS = -919.89095391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.98414163 eV
energy without entropy = 426.97593997 energy(sigma->0) = 426.98140775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.2043216E+02 (-0.1323028E+02)
number of electron 136.0000003 magnetization 0.2195410
augmentation part -9.0204719 magnetization 1.7154257
Broyden mixing:
rms(total) = 0.44351E+02 rms(broyden)= 0.44351E+02
rms(prec ) = 0.44451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8268
2.1991 0.8035 0.8035 0.8481 0.8481 0.5430 0.5430 0.4677 0.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7714.02140630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.70684692
PAW double counting = 1802087.55072464 -1801541.09502894
entropy T*S EENTRO = 0.00396923
eigenvalues EBANDS = -899.97862582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 447.41629992 eV
energy without entropy = 447.41233069 energy(sigma->0) = 447.41497684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) : 0.1597935E+02 (-0.1441801E+01)
number of electron 136.0000001 magnetization 0.2322065
augmentation part -8.9298847 magnetization 0.9460551
Broyden mixing:
rms(total) = 0.34548E+02 rms(broyden)= 0.34548E+02
rms(prec ) = 0.34628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7756
2.2164 0.8156 0.8156 0.8136 0.8136 0.4955 0.4955 0.5812 0.3542 0.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7769.34582913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.17008388
PAW double counting = 2014536.60284025 -2013990.53296921
entropy T*S EENTRO = -0.01391965
eigenvalues EBANDS = -827.80790012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.39565230 eV
energy without entropy = 463.40957195 energy(sigma->0) = 463.40029219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.2628451E+01 (-0.6519551E+00)
number of electron 136.0000000 magnetization 0.3259848
augmentation part -8.9228263 magnetization -0.0157084
Broyden mixing:
rms(total) = 0.29992E+02 rms(broyden)= 0.29992E+02
rms(prec ) = 0.30061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
2.1135 0.7318 0.7318 0.9528 0.4937 0.4937 0.7173 0.5284 0.5284 0.5308
0.3441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7780.09518556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.46052645
PAW double counting = 2015322.99736057 -2014776.89285051
entropy T*S EENTRO = 0.00029542
eigenvalues EBANDS = -814.18850454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 466.02410296 eV
energy without entropy = 466.02380754 energy(sigma->0) = 466.02400449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.1180511E+01 (-0.1269223E+00)
number of electron 136.0000000 magnetization 0.4240370
augmentation part -8.9542546 magnetization -0.0772159
Broyden mixing:
rms(total) = 0.31565E+02 rms(broyden)= 0.31565E+02
rms(prec ) = 0.31634E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
2.0254 1.1001 0.7239 0.7239 0.5724 0.5724 0.5278 0.5278 0.6192 0.5930
0.3099 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7778.46963736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.64577131
PAW double counting = 1918359.45197781 -1917813.28208699
entropy T*S EENTRO = 0.00791442
eigenvalues EBANDS = -817.88231868
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 464.84359194 eV
energy without entropy = 464.83567752 energy(sigma->0) = 464.84095380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) : 0.9879987E+00 (-0.3911812E-01)
number of electron 136.0000000 magnetization 0.6275495
augmentation part -8.9431481 magnetization -0.1409646
Broyden mixing:
rms(total) = 0.32080E+02 rms(broyden)= 0.32080E+02
rms(prec ) = 0.32148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7763
1.0298 1.0298 1.5035 1.5035 0.7024 0.7024 0.8474 0.5277 0.5277 0.4887
0.4346 0.4346 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7782.81133666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.43369002
PAW double counting = 1880708.44526015 -1880162.27561894
entropy T*S EENTRO = 0.01133055
eigenvalues EBANDS = -812.76786847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.83159066 eV
energy without entropy = 465.82026011 energy(sigma->0) = 465.82781381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.3384240E+01 (-0.6727254E-01)
number of electron 136.0000000 magnetization 1.4565726
augmentation part -8.9351768 magnetization 0.6488608
Broyden mixing:
rms(total) = 0.31008E+02 rms(broyden)= 0.31008E+02
rms(prec ) = 0.31073E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
1.4052 1.4052 1.5468 1.5468 0.8169 0.8169 0.8581 0.5290 0.5290 0.4979
0.4979 0.4839 0.3898 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7786.82893986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.40812466
PAW double counting = 1879684.15978756 -1879138.01579281
entropy T*S EENTRO = 0.00387678
eigenvalues EBANDS = -805.35849086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.21583021 eV
energy without entropy = 469.21195342 energy(sigma->0) = 469.21453795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.1375774E+02 (-0.1166171E+01)
number of electron 136.0000000 magnetization 1.4569706
augmentation part -8.7898612 magnetization 2.4533143
Broyden mixing:
rms(total) = 0.24757E+02 rms(broyden)= 0.24757E+02
rms(prec ) = 0.24783E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8169
1.5121 1.5121 1.4978 1.4978 0.8148 0.8148 0.9006 0.5284 0.5284 0.4917
0.4917 0.5234 0.3930 0.3930 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7816.52086836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.07396424
PAW double counting = 1904901.45019659 -1904355.60587061
entropy T*S EENTRO = -0.01364317
eigenvalues EBANDS = -761.92579633
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 482.97356792 eV
energy without entropy = 482.98721110 energy(sigma->0) = 482.97811565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.9035084E-01 (-0.7836768E+00)
number of electron 136.0000000 magnetization 1.5074819
augmentation part -8.8057994 magnetization 2.0207734
Broyden mixing:
rms(total) = 0.21198E+02 rms(broyden)= 0.21198E+02
rms(prec ) = 0.21227E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
1.6347 1.6347 1.8524 1.1632 0.8331 0.8331 0.5523 0.5523 0.5103 0.5103
0.6432 0.6432 0.4722 0.4722 0.3683 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 4988.57572635
-Hartree energ DENC = -7811.89140958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.27690357
PAW double counting = 1911392.01286239 -1910846.21786242
entropy T*S EENTRO = -0.01951138
eigenvalues EBANDS = -766.20677072
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 483.06391876 eV
energy without entropy = 483.08343014 energy(sigma->0) = 483.07042255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
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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 = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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