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 2024.09.02 14:51:24
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 0.582 0.327 0.990- 8 0.59 18 0.93 2 1.33 27 1.42 5 2.23
2 0.610 0.392 0.014- 1 1.33 8 1.55 18 1.71 27 2.63
3 0.630 0.538 0.362- 11 1.43 29 1.69 15 2.60
4 0.513 0.557 0.003-
5 0.373 0.326 0.847- 27 1.70 1 2.23 8 2.33
6 0.950 0.601 0.798- 19 1.47
7 0.164 0.168 0.937- 16 1.52
8 0.533 0.320 0.030- 18 0.40 1 0.59 27 1.27 2 1.55 5 2.33
9 0.105 0.806 0.620- 24 1.87 12 2.43
10 0.438 0.092 0.061-
11 0.665 0.608 0.338- 29 0.50 3 1.43 15 2.05
12 0.413 0.816 0.669- 9 2.43
13 0.999 0.073 0.131- 31 2.59
14 0.339 0.642 0.275- 22 1.03
15 0.922 0.593 0.294- 29 2.04 11 2.05 22 2.40 3 2.60
16 0.210 0.112 0.847- 7 1.52
17 0.981 0.281 0.855-
18 0.534 0.316 0.066- 8 0.40 1 0.93 27 1.49 2 1.71
19 0.774 0.620 0.757- 6 1.47 28 2.09
20 0.739 0.259 0.365- 23 1.29
21 0.368 0.926 0.319- 25 1.61
22 0.231 0.615 0.302- 14 1.03 15 2.40
23 0.786 0.198 0.388- 20 1.29
24 0.172 0.869 0.499- 9 1.87
25 0.279 1.000 0.304- 21 1.61 31 1.81
26 0.378 0.218 0.240-
27 0.458 0.276 0.961- 8 1.27 1 1.42 18 1.49 5 1.70 2 2.63
28 0.641 0.690 0.869- 19 2.09
29 0.692 0.620 0.374- 11 0.50 3 1.69 15 2.04
30 0.404 0.587 0.539-
31 0.061 0.025 0.349- 25 1.81 13 2.59
32 0.975 0.780 0.986-
33 0.816 0.759 0.627-
34 0.108 0.148 0.440-
35 0.527 0.959 0.098-
-----------------------------------------------------------------------------
| |
| 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)
0.582066390 0.327251590 0.989991410
0.609605040 0.392482240 0.013958160
0.629636990 0.537669160 0.361722570
0.513214700 0.557059000 0.003311670
0.372835650 0.325526900 0.847286080
0.950452000 0.601353330 0.798169140
0.163673330 0.167833350 0.937177770
0.532670830 0.320302640 0.029658010
0.104872930 0.805722690 0.620077020
0.437508740 0.092021840 0.060953230
0.664806540 0.607915830 0.338465410
0.412965760 0.816298620 0.668624070
0.998907720 0.072965320 0.131395910
0.339092730 0.642059380 0.275373890
0.922382400 0.592688660 0.293575520
0.210362630 0.111530420 0.846831390
0.980956510 0.280594100 0.854679940
0.534337800 0.315764820 0.065739470
0.773872110 0.620485470 0.756644400
0.739113210 0.259270640 0.364518500
0.367524770 0.926278840 0.318603490
0.230507220 0.614922620 0.302127100
0.786084650 0.197505500 0.387558580
0.172079340 0.868597710 0.499383330
0.279433170 0.999967250 0.303771440
0.377972840 0.218175140 0.239567790
0.457982730 0.276312290 0.961472020
0.641338780 0.689709720 0.868803870
0.692218590 0.619686040 0.374493380
0.403992400 0.586500970 0.538613120
0.060864210 0.024594000 0.349257370
0.974935520 0.780307070 0.986398420
0.815836580 0.759454690 0.627006860
0.107698350 0.148057300 0.439915450
0.527354720 0.959382480 0.098492060
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)
0.58206639 0.32725159 0.98999141
0.60960504 0.39248224 0.01395816
0.62963699 0.53766916 0.36172257
0.51321470 0.55705900 0.00331167
0.37283565 0.32552690 0.84728608
0.95045200 0.60135333 0.79816914
0.16367333 0.16783335 0.93717777
0.53267083 0.32030264 0.02965801
0.10487293 0.80572269 0.62007702
0.43750874 0.09202184 0.06095323
0.66480654 0.60791583 0.33846541
0.41296576 0.81629862 0.66862407
0.99890772 0.07296532 0.13139591
0.33909273 0.64205938 0.27537389
0.92238240 0.59268866 0.29357552
0.21036263 0.11153042 0.84683139
0.98095651 0.28059410 0.85467994
0.53433780 0.31576482 0.06573947
0.77387211 0.62048547 0.75664440
0.73911321 0.25927064 0.36451850
0.36752477 0.92627884 0.31860349
0.23050722 0.61492262 0.30212710
0.78608465 0.19750550 0.38755858
0.17207934 0.86859771 0.49938333
0.27943317 0.99996725 0.30377144
0.37797284 0.21817514 0.23956779
0.45798273 0.27631229 0.96147202
0.64133878 0.68970972 0.86880387
0.69221859 0.61968604 0.37449338
0.40399240 0.58650097 0.53861312
0.06086421 0.02459400 0.34925737
0.97493552 0.78030707 0.98639842
0.81583658 0.75945469 0.62700686
0.10769835 0.14805730 0.43991545
0.52735472 0.95938248 0.09849206
position of ions in cartesian coordinates (Angst):
4.46043295 6.43478074 10.72879431
4.67146438 7.71741753 0.15126821
4.82497122 10.57224246 3.92008154
3.93281557 10.95350682 0.03588943
2.85707687 6.40086799 9.18225954
7.28340872 11.82447066 8.64996649
1.25424510 3.30012394 10.15643916
4.08190984 6.29814284 0.32141157
0.80365175 15.84300583 6.71993589
3.35267323 1.80943464 0.66056600
5.09447900 11.95350976 3.66803765
3.16459792 16.05096139 7.24605289
7.65472975 1.43472438 1.42397164
2.59850150 12.62487779 2.98429844
7.06830857 11.65409639 3.18155424
1.61202987 2.19303380 9.17733195
7.51716783 5.51734985 9.26238873
4.09468400 6.20891523 0.71243573
5.93025937 12.20066785 8.19995209
5.66389844 5.09806452 3.95038176
2.81637906 18.21351346 3.45278886
1.76639988 12.09128497 3.27422994
6.02384528 3.88357040 4.20007310
1.31866119 17.07932363 5.41194699
2.14132433 19.66245603 3.29205008
2.89644367 4.28999960 2.59625843
3.50956746 5.43315619 10.41972226
4.91464321 13.56183120 9.41545343
5.30454028 12.18494857 4.05848213
3.09583416 11.53242722 5.83709042
0.46640853 0.48359428 3.78499293
7.47102838 15.34325595 10.68985614
6.25183730 14.93323351 6.79503636
0.82530323 2.91126550 4.76747811
4.04117195 18.86443364 1.06738406
--------------------------------------------------------------------------------------------------------
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 186677. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3172. 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 1367
Maximum index for augmentation-charges 1048 (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 : 1424
total energy-change (2. order) : 0.1875676E+04 (-0.3926949E+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 = 580.92940056
-Hartree energ DENC = -2513.93430707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.82870433
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01117336
eigenvalues EBANDS = -241.73592000
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1875.67568609 eV
energy without entropy = 1875.68685946 energy(sigma->0) = 1875.67941055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.8466813E+03 (-0.8212778E+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 = 580.92940056
-Hartree energ DENC = -2513.93430707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.82870433
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01239800
eigenvalues EBANDS = -1088.41602689
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1028.99435457 eV
energy without entropy = 1029.00675257 energy(sigma->0) = 1028.99848724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.2690865E+03 (-0.2598351E+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 = 580.92940056
-Hartree energ DENC = -2513.93430707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.82870433
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00151154
eigenvalues EBANDS = -1357.51642567
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 759.90786532 eV
energy without entropy = 759.90635379 energy(sigma->0) = 759.90736148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6386528E+02 (-0.6171590E+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 = 580.92940056
-Hartree energ DENC = -2513.93430707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.82870433
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00372237
eigenvalues EBANDS = -1421.38391892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.04258291 eV
energy without entropy = 696.03886054 energy(sigma->0) = 696.04134212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1672943E+02 (-0.1606892E+02)
number of electron 135.9999995 magnetization 0.2390236
augmentation part -9.6708484 magnetization -0.7715396
Broyden mixing:
rms(total) = 0.42924E+03 rms(broyden)= 0.42924E+03
rms(prec ) = 0.42927E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2513.93430707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.82870433
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02223871
eigenvalues EBANDS = -1438.08738437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 679.31315638 eV
energy without entropy = 679.33539509 energy(sigma->0) = 679.32056929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1832339E+03 (-0.1570242E+03)
number of electron 135.9999985 magnetization 0.2551421
augmentation part -7.4999262 magnetization -0.1109136
Broyden mixing:
rms(total) = 0.10100E+03 rms(broyden)= 0.10100E+03
rms(prec ) = 0.10110E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
0.8177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -3036.75323972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.50722202
PAW double counting = 23016286.06613483-23015735.45247533
entropy T*S EENTRO = -0.03704046
eigenvalues EBANDS = -735.78627750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 862.54706805 eV
energy without entropy = 862.58410851 energy(sigma->0) = 862.55941487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1928467E+02 (-0.3407782E+02)
number of electron 135.9999997 magnetization 0.2645910
augmentation part -9.2865943 magnetization -0.0592216
Broyden mixing:
rms(total) = 0.39878E+02 rms(broyden)= 0.39877E+02
rms(prec ) = 0.40118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8414
1.0308 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2849.24619156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.64094445
PAW double counting = 14551533.23558534-14550982.19740182
entropy T*S EENTRO = -0.02251361
eigenvalues EBANDS = -904.31398706
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 881.83173511 eV
energy without entropy = 881.85424872 energy(sigma->0) = 881.83923964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1097696E+02 (-0.4071631E+02)
number of electron 135.9999990 magnetization 0.2564922
augmentation part -7.6340921 magnetization 0.3146946
Broyden mixing:
rms(total) = 0.46056E+02 rms(broyden)= 0.46056E+02
rms(prec ) = 0.46185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
1.1608 0.7260 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2907.38900844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.37685046
PAW double counting = 15624352.77599929-15623803.69723228
entropy T*S EENTRO = 0.01889152
eigenvalues EBANDS = -855.49421642
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 870.85477147 eV
energy without entropy = 870.83587995 energy(sigma->0) = 870.84847430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1975104E+02 (-0.1494498E+02)
number of electron 135.9999988 magnetization 0.3094118
augmentation part -7.4629096 magnetization 0.2211987
Broyden mixing:
rms(total) = 0.44177E+02 rms(broyden)= 0.44177E+02
rms(prec ) = 0.44373E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
1.1033 1.1033 0.8974 0.4623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2917.63065347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.45624905
PAW double counting = 15316987.77002032-15316439.31798622
entropy T*S EENTRO = 0.02815015
eigenvalues EBANDS = -865.30673690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 851.10373309 eV
energy without entropy = 851.07558294 energy(sigma->0) = 851.09434970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3123267E+02 (-0.8052892E+02)
number of electron 135.9999992 magnetization 0.3193121
augmentation part -8.1906586 magnetization 0.3172991
Broyden mixing:
rms(total) = 0.31560E+02 rms(broyden)= 0.31559E+02
rms(prec ) = 0.32072E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9324
1.8880 0.9424 0.9424 0.5451 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2874.90419956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.00448650
PAW double counting = 14240755.47618144-14240208.99971868
entropy T*S EENTRO = -0.01967182
eigenvalues EBANDS = -941.69422901
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 819.87106412 eV
energy without entropy = 819.89073595 energy(sigma->0) = 819.87762140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4701913E+02 (-0.2630268E+02)
number of electron 135.9999997 magnetization 0.3176882
augmentation part -9.0555137 magnetization 0.3950738
Broyden mixing:
rms(total) = 0.40528E+02 rms(broyden)= 0.40528E+02
rms(prec ) = 0.40676E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
2.1660 0.8788 0.8788 0.5440 0.2631 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2944.15560093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.78006635
PAW double counting = 14095257.33724425-14094712.95881133
entropy T*S EENTRO = -0.01811559
eigenvalues EBANDS = -826.55164088
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 866.89019744 eV
energy without entropy = 866.90831303 energy(sigma->0) = 866.89623597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3391762E+01 (-0.7343747E+01)
number of electron 135.9999993 magnetization 0.3111628
augmentation part -8.4347303 magnetization 0.5128055
Broyden mixing:
rms(total) = 0.39517E+02 rms(broyden)= 0.39517E+02
rms(prec ) = 0.39709E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
2.0201 0.9008 0.9008 0.5612 0.3301 0.2309 0.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2936.08341169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.69434713
PAW double counting = 14192027.52467853-14191483.47039057
entropy T*S EENTRO = 0.02994648
eigenvalues EBANDS = -837.82522821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 863.49843567 eV
energy without entropy = 863.46848919 energy(sigma->0) = 863.48845351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.6434738E+01 (-0.1137909E+01)
number of electron 135.9999994 magnetization 0.3122275
augmentation part -8.6080860 magnetization 0.3997310
Broyden mixing:
rms(total) = 0.38296E+02 rms(broyden)= 0.38296E+02
rms(prec ) = 0.38445E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
2.0596 0.8941 0.8941 0.5666 0.3315 0.2468 0.2468 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2946.75894426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.50593223
PAW double counting = 14170787.98098728-14170243.83465641
entropy T*S EENTRO = -0.02304748
eigenvalues EBANDS = -820.94242166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 869.93317350 eV
energy without entropy = 869.95622098 energy(sigma->0) = 869.94085599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3203364E+00 (-0.2597791E+00)
number of electron 135.9999993 magnetization 0.3292735
augmentation part -8.5669078 magnetization 0.4122237
Broyden mixing:
rms(total) = 0.38573E+02 rms(broyden)= 0.38573E+02
rms(prec ) = 0.38718E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
2.1025 0.9223 0.9223 0.4725 0.5436 0.3324 0.3324 0.3081 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2944.15714001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.55482411
PAW double counting = 14162879.60399447-14162335.49739926
entropy T*S EENTRO = -0.02314160
eigenvalues EBANDS = -823.77584069
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 869.61283705 eV
energy without entropy = 869.63597866 energy(sigma->0) = 869.62055092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1519345E+02 (-0.1417827E+01)
number of electron 135.9999993 magnetization 0.2651441
augmentation part -8.4629075 magnetization 0.5260100
Broyden mixing:
rms(total) = 0.43327E+02 rms(broyden)= 0.43327E+02
rms(prec ) = 0.43517E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8133
1.9138 1.2111 1.2111 1.0110 0.8286 0.5625 0.3952 0.3952 0.3406 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2930.10247969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.37526424
PAW double counting = 14316489.97410617-14315946.14233721
entropy T*S EENTRO = 0.02766196
eigenvalues EBANDS = -852.97948642
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 854.41938882 eV
energy without entropy = 854.39172687 energy(sigma->0) = 854.41016817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4085706E+02 (-0.1485254E+02)
number of electron 136.0000000 magnetization 0.2065019
augmentation part -9.1857716 magnetization -0.0667549
Broyden mixing:
rms(total) = 0.31700E+02 rms(broyden)= 0.31700E+02
rms(prec ) = 0.31809E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
2.5201 1.2759 1.2759 0.9427 0.9427 0.5578 0.4491 0.4491 0.3656 0.3022
0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2976.23527758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.59401402
PAW double counting = 13181408.88809778-13180863.30011311
entropy T*S EENTRO = 0.03207380
eigenvalues EBANDS = -767.53150905
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 895.27644607 eV
energy without entropy = 895.24437228 energy(sigma->0) = 895.26575481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1225943E+02 (-0.2451243E+02)
number of electron 135.9999998 magnetization 0.1698449
augmentation part -9.0383598 magnetization 0.0082122
Broyden mixing:
rms(total) = 0.45718E+02 rms(broyden)= 0.45718E+02
rms(prec ) = 0.45830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
2.3799 1.1029 1.1029 1.0264 1.0264 0.5065 0.5065 0.5062 0.3845 0.3845
0.2977 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -3024.65285750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.26381901
PAW double counting = 13581933.34909941-13581387.16876169
entropy T*S EENTRO = -0.05753799
eigenvalues EBANDS = -736.20629669
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 883.01701477 eV
energy without entropy = 883.07455276 energy(sigma->0) = 883.03619410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8184956E+01 (-0.8035705E+01)
number of electron 136.0000000 magnetization 0.1863095
augmentation part -9.1151499 magnetization -0.0928958
Broyden mixing:
rms(total) = 0.52788E+02 rms(broyden)= 0.52788E+02
rms(prec ) = 0.52856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7493
1.9118 1.3990 1.0411 0.8567 0.8567 0.6852 0.6852 0.4206 0.4206 0.4999
0.3756 0.2941 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -3022.43199095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.74076395
PAW double counting = 14176551.04493512-14176004.80307952
entropy T*S EENTRO = 0.02621923
eigenvalues EBANDS = -729.91053695
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 891.20197124 eV
energy without entropy = 891.17575201 energy(sigma->0) = 891.19323149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6384270E+01 (-0.3110534E+01)
number of electron 135.9999998 magnetization 0.1570462
augmentation part -9.1875991 magnetization 0.2462773
Broyden mixing:
rms(total) = 0.44162E+02 rms(broyden)= 0.44162E+02
rms(prec ) = 0.44237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
2.3080 0.7672 0.7672 0.9770 0.9770 1.0343 1.0343 0.4418 0.4418 0.5135
0.3419 0.3419 0.2896 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -3006.85042131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.91815698
PAW double counting = 14479290.41807493-14478744.39082498
entropy T*S EENTRO = -0.00057089
eigenvalues EBANDS = -736.68904798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.58624104 eV
energy without entropy = 897.58681193 energy(sigma->0) = 897.58643134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1348398E+02 (-0.3608973E+01)
number of electron 135.9999995 magnetization -0.0038554
augmentation part -8.6342852 magnetization 0.9660333
Broyden mixing:
rms(total) = 0.35814E+02 rms(broyden)= 0.35814E+02
rms(prec ) = 0.35836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
2.5654 0.9774 0.9774 1.0585 1.0585 1.0103 1.0103 0.4836 0.4836 0.5101
0.3784 0.3784 0.3768 0.2891 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -2997.33388761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.48581777
PAW double counting = 15054108.17118097-15053562.55258240
entropy T*S EENTRO = -0.01103404
eigenvalues EBANDS = -731.73482229
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 911.07022512 eV
energy without entropy = 911.08125916 energy(sigma->0) = 911.07390313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1295315E+01 (-0.2793258E+01)
number of electron 135.9999997 magnetization -0.0499069
augmentation part -8.9496970 magnetization -0.1838574
Broyden mixing:
rms(total) = 0.21755E+02 rms(broyden)= 0.21755E+02
rms(prec ) = 0.21831E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
2.5721 1.0910 1.0910 1.0788 1.0788 1.0110 1.0110 0.5515 0.5515 0.5094
0.4043 0.4043 0.3681 0.2982 0.2982 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 580.92940056
-Hartree energ DENC = -3007.78254164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.46712160
PAW double counting = 16030067.72804067-16029523.00895210
entropy T*S EENTRO = -0.01179454
eigenvalues EBANDS = -722.69990873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.77491032 eV
energy without entropy = 909.78670486 energy(sigma->0) = 909.77884183
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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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