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 2024.09.01 12:57:23
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 0.669 0.594 0.534- 33 1.53
2 0.562 0.426 0.217- 7 1.82
3 0.796 0.645 0.154- 6 1.45
4 0.043 0.220 0.227- 23 2.41
5 0.751 0.945 0.988-
6 0.714 0.579 0.175- 3 1.45
7 0.467 0.343 0.191- 26 1.73 2 1.82 20 2.14
8 0.454 0.674 0.745- 29 1.16
9 0.831 0.380 0.803- 25 0.45 34 1.59 10 1.60 32 2.56
10 0.872 0.399 0.944- 34 0.84 9 1.60 25 1.68 14 2.61
11 0.825 0.329 0.165- 27 1.30
12 0.885 0.245 0.677-
13 0.941 0.403 0.393- 27 1.79 16 2.55
14 0.666 0.504 0.915- 32 2.60 10 2.61
15 0.022 0.252 0.954- 23 2.04
16 0.954 0.520 0.496- 13 2.55 32 2.66
17 0.253 0.213 0.703- 30 1.36 28 1.91
18 0.222 0.849 0.234-
19 0.932 0.719 0.940- 24 2.31
20 0.219 0.342 0.283- 7 2.14 23 2.29 27 2.56
21 0.205 0.490 0.776- 32 2.44
22 0.273 0.618 0.018-
23 0.152 0.305 0.088- 15 2.04 26 2.08 20 2.29 4 2.41
24 0.791 0.721 0.751- 19 2.31
25 0.836 0.402 0.791- 9 0.45 10 1.68 32 2.12
26 0.408 0.271 0.108- 7 1.73 23 2.08
27 0.899 0.371 0.241- 11 1.30 13 1.79 20 2.56
28 0.466 0.257 0.750- 30 1.06 31 1.32 17 1.91
29 0.370 0.683 0.657- 8 1.16 33 1.80
30 0.370 0.226 0.795- 28 1.06 17 1.36 31 1.60
31 0.574 0.224 0.825- 28 1.32 30 1.60
32 0.893 0.503 0.736- 25 2.12 21 2.44 9 2.56 14 2.60 16 2.66
33 0.486 0.621 0.566- 1 1.53 29 1.80
34 0.836 0.359 0.944- 10 0.84 9 1.59
35 0.461 0.764 0.745-
-----------------------------------------------------------------------------
| |
| 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)
0.668569290 0.594494050 0.534275660
0.561986380 0.426314930 0.217198930
0.796343650 0.644529750 0.154223920
0.042926530 0.219649400 0.226844050
0.750502510 0.944556970 0.988241380
0.713522160 0.578946280 0.174543160
0.467244210 0.342820930 0.191281570
0.453587820 0.674363090 0.744697070
0.830559500 0.380438230 0.802924470
0.871574630 0.399253410 0.943737360
0.824918000 0.328926010 0.165386530
0.885437960 0.245155640 0.676549230
0.940617260 0.403111450 0.392889060
0.666252220 0.504242690 0.914998230
0.021507650 0.252264760 0.954183810
0.953660570 0.519674190 0.495795680
0.252565930 0.213486650 0.702977540
0.222030500 0.849277830 0.234298700
0.932251380 0.719381830 0.939820100
0.219012240 0.342358590 0.282663950
0.204740400 0.490449810 0.775731500
0.272892060 0.617749740 0.018367590
0.151861790 0.305395720 0.087598170
0.790589730 0.720764070 0.751318280
0.835816430 0.402130420 0.790592290
0.407807390 0.271372110 0.107883470
0.899043440 0.371186800 0.240631730
0.465642750 0.256591390 0.750314490
0.369502270 0.682864190 0.657426580
0.369678100 0.226458750 0.794588230
0.573645670 0.224176000 0.825345380
0.892518090 0.503111710 0.735622410
0.485872540 0.621242680 0.565979080
0.835772550 0.359133110 0.944060220
0.461196320 0.764390250 0.744972940
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: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 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 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.66856929 0.59449405 0.53427566
0.56198638 0.42631493 0.21719893
0.79634365 0.64452975 0.15422392
0.04292653 0.21964940 0.22684405
0.75050251 0.94455697 0.98824138
0.71352216 0.57894628 0.17454316
0.46724421 0.34282093 0.19128157
0.45358782 0.67436309 0.74469707
0.83055950 0.38043823 0.80292447
0.87157463 0.39925341 0.94373736
0.82491800 0.32892601 0.16538653
0.88543796 0.24515564 0.67654923
0.94061726 0.40311145 0.39288906
0.66625222 0.50424269 0.91499823
0.02150765 0.25226476 0.95418381
0.95366057 0.51967419 0.49579568
0.25256593 0.21348665 0.70297754
0.22203050 0.84927783 0.23429870
0.93225138 0.71938183 0.93982010
0.21901224 0.34235859 0.28266395
0.20474040 0.49044981 0.77573150
0.27289206 0.61774974 0.01836759
0.15186179 0.30539572 0.08759817
0.79058973 0.72076407 0.75131828
0.83581643 0.40213042 0.79059229
0.40780739 0.27137211 0.10788347
0.89904344 0.37118680 0.24063173
0.46564275 0.25659139 0.75031449
0.36950227 0.68286419 0.65742658
0.36967810 0.22645875 0.79458823
0.57364567 0.22417600 0.82534538
0.89251809 0.50311171 0.73562241
0.48587254 0.62124268 0.56597908
0.83577255 0.35913311 0.94406022
0.46119632 0.76439025 0.74497294
position of ions in cartesian coordinates (Angst):
5.12331333 11.68959595 5.79008424
4.30655783 8.38267310 2.35384128
6.10246102 12.67345293 1.67136472
0.32895029 4.31898812 2.45836795
5.75117578 18.57291816 10.70982878
5.46779166 11.38387860 1.89156961
3.58053911 6.74092223 2.07296811
3.47588882 13.26006887 8.07047577
6.36466050 7.48059496 8.70150124
6.67896355 7.85055973 10.22752714
6.32142913 6.46770503 1.79233683
6.78519963 4.82051986 7.33193991
7.20804413 7.92642075 4.25784089
5.10555739 9.91497444 9.91607372
0.16481527 4.96030720 10.34073804
7.30799631 10.21840557 5.37306669
1.93543798 4.19780935 7.61835038
1.70144192 16.69943490 2.53915593
7.14393555 14.14527686 10.18507478
1.67831270 6.73183119 3.06330272
1.56894616 9.64376366 8.40680396
2.09119914 12.14687491 0.19905435
1.16373208 6.00502658 0.94932414
6.05836816 14.17245598 8.14223154
6.40494488 7.90713066 8.56785420
3.12506881 5.33601694 1.16916121
6.88945979 7.29868317 2.60778862
3.56826696 5.04538216 8.13135321
2.83153285 13.42722685 7.12470278
2.83288025 4.45288105 8.61115924
4.39590413 4.40799511 8.94448247
6.83945538 9.89273586 7.97213132
3.72328986 12.21555694 6.13366244
6.40460863 7.06167026 10.23102606
3.53419352 15.03028192 8.07346544
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
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 186676. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 1361
Maximum index for augmentation-charges 1052 (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 : 1408
total energy-change (2. order) : 0.1208184E+04 (-0.3916238E+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 = 3038.71567302
-Hartree energ DENC = -5668.56402194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.75340002
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00765643
eigenvalues EBANDS = -222.47804687
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1208.18425093 eV
energy without entropy = 1208.17659450 energy(sigma->0) = 1208.18169878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7519768E+03 (-0.7186664E+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 = 3038.71567302
-Hartree energ DENC = -5668.56402194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.75340002
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01420424
eigenvalues EBANDS = -974.43303187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.20740525 eV
energy without entropy = 456.22160950 energy(sigma->0) = 456.21214000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.1666708E+03 (-0.1628927E+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 = 3038.71567302
-Hartree energ DENC = -5668.56402194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.75340002
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00004142
eigenvalues EBANDS = -1141.11811858
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 289.53656421 eV
energy without entropy = 289.53652279 energy(sigma->0) = 289.53655041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1295098E+02 (-0.1270938E+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 = 3038.71567302
-Hartree energ DENC = -5668.56402194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.75340002
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00673482
eigenvalues EBANDS = -1154.07579026
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 276.58558593 eV
energy without entropy = 276.57885111 energy(sigma->0) = 276.58334099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.5924216E+00 (-0.5889814E+00)
number of electron 136.0000064 magnetization 0.1217536
augmentation part -9.1563953 magnetization -0.0868435
Broyden mixing:
rms(total) = 0.10692E+03 rms(broyden)= 0.10692E+03
rms(prec ) = 0.10700E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -5668.56402194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.75340002
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00758095
eigenvalues EBANDS = -1154.66905802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.99316430 eV
energy without entropy = 275.98558335 energy(sigma->0) = 275.99063731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) : 0.3076910E+02 (-0.1090705E+03)
number of electron 136.0000042 magnetization 0.0619270
augmentation part -7.7579446 magnetization 0.4049708
Broyden mixing:
rms(total) = 0.14573E+02 rms(broyden)= 0.14572E+02
rms(prec ) = 0.15625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6073.27515151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.81678629
PAW double counting = 941699.57465058 -941145.85292901
entropy T*S EENTRO = 0.01257337
eigenvalues EBANDS = -722.68355745
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.76226042 eV
energy without entropy = 306.74968704 energy(sigma->0) = 306.75806929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1779798E+02 (-0.1289467E+03)
number of electron 136.0000036 magnetization 0.0632154
augmentation part -8.2277350 magnetization -0.1160548
Broyden mixing:
rms(total) = 0.28958E+02 rms(broyden)= 0.28958E+02
rms(prec ) = 0.29596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
1.0829 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -5795.84244666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.01373833
PAW double counting = 730019.54762939 -729466.51995782
entropy T*S EENTRO = -0.01215889
eigenvalues EBANDS = -1017.99850369
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.96428473 eV
energy without entropy = 288.97644362 energy(sigma->0) = 288.96833769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.7815773E+02 (-0.3369840E+02)
number of electron 136.0000046 magnetization 0.0600576
augmentation part -8.3481590 magnetization 0.0231241
Broyden mixing:
rms(total) = 0.29062E+02 rms(broyden)= 0.29062E+02
rms(prec ) = 0.29135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5352
1.1148 0.3029 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -5860.66694184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.83441405
PAW double counting = 928567.36310933 -928014.98545755
entropy T*S EENTRO = 0.05394641
eigenvalues EBANDS = -874.61169063
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.12201238 eV
energy without entropy = 367.06806598 energy(sigma->0) = 367.10403025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4836876E+01 (-0.8106158E+01)
number of electron 136.0000049 magnetization 0.0630462
augmentation part -8.4144074 magnetization 0.0147063
Broyden mixing:
rms(total) = 0.24068E+02 rms(broyden)= 0.24068E+02
rms(prec ) = 0.24127E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5422
1.0985 0.4464 0.3119 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -5874.23330142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.49578869
PAW double counting = 984935.90523679 -984383.78021330
entropy T*S EENTRO = -0.02162800
eigenvalues EBANDS = -865.89262956
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.28513653 eV
energy without entropy = 362.30676454 energy(sigma->0) = 362.29234587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8145024E+00 (-0.7748590E+00)
number of electron 136.0000047 magnetization 0.0658291
augmentation part -8.4376391 magnetization 0.0211757
Broyden mixing:
rms(total) = 0.24972E+02 rms(broyden)= 0.24972E+02
rms(prec ) = 0.25045E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5627
1.1025 0.4977 0.4977 0.4106 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -5881.55121041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.09668797
PAW double counting = 953419.97222122 -952868.04470345
entropy T*S EENTRO = 0.05306075
eigenvalues EBANDS = -859.66550674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.47063411 eV
energy without entropy = 361.41757337 energy(sigma->0) = 361.45294720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2438572E+01 (-0.2436211E+00)
number of electron 136.0000046 magnetization 0.0827098
augmentation part -8.4688859 magnetization -0.0042687
Broyden mixing:
rms(total) = 0.26167E+02 rms(broyden)= 0.26167E+02
rms(prec ) = 0.26224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8001
1.1778 1.1778 1.1151 0.4243 0.4243 0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -5897.16568246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.85416673
PAW double counting = 926285.95979873 -925734.19527421
entropy T*S EENTRO = 0.01886305
eigenvalues EBANDS = -841.65779294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.90920617 eV
energy without entropy = 363.89034311 energy(sigma->0) = 363.90291848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4056067E+00 (-0.6833451E+00)
number of electron 136.0000045 magnetization 0.0635892
augmentation part -8.4886598 magnetization 0.1693168
Broyden mixing:
rms(total) = 0.29748E+02 rms(broyden)= 0.29748E+02
rms(prec ) = 0.29821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9353
1.7373 1.7373 1.1676 0.5240 0.5240 0.4283 0.4283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -5917.77885059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.20006335
PAW double counting = 891842.22008563 -891290.91910216
entropy T*S EENTRO = 0.02640419
eigenvalues EBANDS = -820.83712157
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.31481286 eV
energy without entropy = 364.28840868 energy(sigma->0) = 364.30601147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2683652E+02 (-0.9503540E+01)
number of electron 136.0000034 magnetization 0.0454049
augmentation part -8.4584845 magnetization 0.2919871
Broyden mixing:
rms(total) = 0.26694E+02 rms(broyden)= 0.26694E+02
rms(prec ) = 0.26833E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
1.6481 1.6481 1.1923 0.6884 0.6884 0.5088 0.4143 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6035.53172954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.34368258
PAW double counting = 916076.66175911 -915527.51816959
entropy T*S EENTRO = -0.03127884
eigenvalues EBANDS = -731.56206350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.47829578 eV
energy without entropy = 337.50957462 energy(sigma->0) = 337.48872206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1261073E+02 (-0.2345112E+01)
number of electron 136.0000033 magnetization -0.0241259
augmentation part -8.5909399 magnetization 0.4442476
Broyden mixing:
rms(total) = 0.24691E+02 rms(broyden)= 0.24691E+02
rms(prec ) = 0.24827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8138
1.6781 1.6781 1.1431 0.7092 0.7092 0.4793 0.3806 0.3806 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6005.39191735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.97407124
PAW double counting = 971463.62708009 -970914.69765178
entropy T*S EENTRO = -0.00417647
eigenvalues EBANDS = -749.27369364
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.08903034 eV
energy without entropy = 350.09320681 energy(sigma->0) = 350.09042250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4382514E+01 (-0.2430896E+01)
number of electron 136.0000036 magnetization -0.1094829
augmentation part -8.5413918 magnetization 0.1811922
Broyden mixing:
rms(total) = 0.25107E+02 rms(broyden)= 0.25107E+02
rms(prec ) = 0.25191E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
1.8681 1.0858 1.0858 0.9767 0.9767 0.5380 0.4428 0.4428 0.4450 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -5998.61769947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.39881261
PAW double counting = 1031624.26682719 -1031075.82901895
entropy T*S EENTRO = 0.02222028
eigenvalues EBANDS = -751.77543311
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.47154404 eV
energy without entropy = 354.44932376 energy(sigma->0) = 354.46413728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.2564381E+01 (-0.2728677E+01)
number of electron 136.0000036 magnetization -0.1959752
augmentation part -8.4642761 magnetization 1.6380502
Broyden mixing:
rms(total) = 0.11581E+02 rms(broyden)= 0.11581E+02
rms(prec ) = 0.11817E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8037
1.6424 1.1348 1.1348 1.3440 0.7476 0.5042 0.5042 0.5439 0.4668 0.4089
0.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6043.83021514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.69648506
PAW double counting = 1296568.82221274 -1296021.56352586
entropy T*S EENTRO = -0.12656896
eigenvalues EBANDS = -709.50171571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 351.90716272 eV
energy without entropy = 352.03373168 energy(sigma->0) = 351.94935238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.7057947E+01 (-0.1472941E+01)
number of electron 136.0000036 magnetization -0.1643308
augmentation part -8.4293847 magnetization 0.4040950
Broyden mixing:
rms(total) = 0.63128E+01 rms(broyden)= 0.63128E+01
rms(prec ) = 0.67268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
1.5399 1.5399 1.1639 1.1639 0.5690 0.5690 0.6143 0.6143 0.3802 0.3802
0.4675 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6036.62618456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.16878935
PAW double counting = 1333510.24894433 -1332962.62627540
entropy T*S EENTRO = -0.00540800
eigenvalues EBANDS = -709.66063812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.96510962 eV
energy without entropy = 358.97051762 energy(sigma->0) = 358.96691229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2922041E+01 (-0.2781968E+00)
number of electron 136.0000036 magnetization -0.2128270
augmentation part -8.4321150 magnetization 0.7282474
Broyden mixing:
rms(total) = 0.57741E+01 rms(broyden)= 0.57741E+01
rms(prec ) = 0.61695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
1.3411 1.3411 1.6169 1.6169 0.7352 0.7352 0.4187 0.4187 0.6593 0.4578
0.4578 0.4677 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6031.11464362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.84450505
PAW double counting = 1305148.22335327 -1304600.25842757
entropy T*S EENTRO = -0.01098797
eigenvalues EBANDS = -711.91109874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.88715104 eV
energy without entropy = 361.89813900 energy(sigma->0) = 361.89081369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8095265E+01 (-0.1062625E+01)
number of electron 136.0000039 magnetization -0.2433062
augmentation part -8.4266195 magnetization 0.8424185
Broyden mixing:
rms(total) = 0.51986E+01 rms(broyden)= 0.51986E+01
rms(prec ) = 0.53904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
1.5557 1.5557 1.6602 1.6602 0.8714 0.8714 0.6126 0.6126 0.4378 0.4378
0.4329 0.4329 0.3940 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6018.14401879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.17078373
PAW double counting = 1293679.65372508 -1293131.18855783
entropy T*S EENTRO = 0.00498859
eigenvalues EBANDS = -716.97639772
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.98241631 eV
energy without entropy = 369.97742772 energy(sigma->0) = 369.98075345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.3435583E+01 (-0.5478165E+00)
number of electron 136.0000041 magnetization -0.2670660
augmentation part -8.4071921 magnetization 0.4336624
Broyden mixing:
rms(total) = 0.43637E+01 rms(broyden)= 0.43637E+01
rms(prec ) = 0.44559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
1.5839 1.5839 1.6490 1.6490 0.9007 0.9007 0.4456 0.4456 0.6010 0.6010
0.4183 0.4183 0.4146 0.4146 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6010.38990631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.29338386
PAW double counting = 1310581.09488004 -1310032.40289335
entropy T*S EENTRO = 0.02517380
eigenvalues EBANDS = -721.41933145
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.41799958 eV
energy without entropy = 373.39282578 energy(sigma->0) = 373.40960832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4715836E+00 (-0.3847982E+00)
number of electron 136.0000041 magnetization -0.3244446
augmentation part -8.3757049 magnetization 1.0957448
Broyden mixing:
rms(total) = 0.41925E+01 rms(broyden)= 0.41925E+01
rms(prec ) = 0.43354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8029
2.0411 1.6273 1.6273 1.3321 0.9077 0.9077 0.4405 0.4405 0.4836 0.4836
0.5988 0.5988 0.4296 0.4296 0.3148 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6011.27028948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.06992622
PAW double counting = 1331770.10399950 -1331221.41379635
entropy T*S EENTRO = 0.01021659
eigenvalues EBANDS = -720.27408154
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.88958322 eV
energy without entropy = 373.87936663 energy(sigma->0) = 373.88617769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.6041459E-02 (-0.1921738E+00)
number of electron 136.0000041 magnetization -0.3355862
augmentation part -8.3834196 magnetization 0.7650898
Broyden mixing:
rms(total) = 0.37853E+01 rms(broyden)= 0.37853E+01
rms(prec ) = 0.38799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7724
2.0812 1.6230 1.6230 1.2993 0.9230 0.9230 0.4382 0.4382 0.6643 0.4988
0.4988 0.5228 0.4323 0.4323 0.3596 0.1847 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6009.13463078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.96489296
PAW double counting = 1355880.30296726 -1355331.66328286
entropy T*S EENTRO = 0.04778031
eigenvalues EBANDS = -722.50785994
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.88354176 eV
energy without entropy = 373.83576145 energy(sigma->0) = 373.86761499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6747544E-01 (-0.3393362E-01)
number of electron 136.0000041 magnetization -0.3398594
augmentation part -8.3851871 magnetization 0.8444910
Broyden mixing:
rms(total) = 0.36253E+01 rms(broyden)= 0.36253E+01
rms(prec ) = 0.37156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7490
2.0999 1.6231 1.6231 1.2899 0.9269 0.9269 0.3736 0.6622 0.4372 0.4372
0.5004 0.5004 0.5277 0.4309 0.4309 0.3427 0.1744 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3038.71567302
-Hartree energ DENC = -6008.57008184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.97884957
PAW double counting = 1360527.92896570 -1359979.26440370
entropy T*S EENTRO = 0.04647851
eigenvalues EBANDS = -723.14950350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.81606632 eV
energy without entropy = 373.76958781 energy(sigma->0) = 373.80057348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
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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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