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 2024.09.03 11:43:30
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 0.047 0.938 0.194- 2 2.64
2 0.922 0.947 0.967- 13 1.72 17 2.60 1 2.64
3 0.630 0.091 0.446- 31 1.78
4 0.554 0.360 0.595-
5 0.377 0.966 0.737- 28 1.94 17 2.57 31 2.66
6 0.842 0.080 0.027- 7 2.50
7 0.157 0.105 0.064- 16 2.21 6 2.50
8 0.264 0.733 0.452- 21 0.42
9 0.854 0.529 0.619- 15 0.95 11 2.26
10 0.630 0.874 0.863- 13 2.41 18 2.49
11 0.666 0.507 0.465- 9 2.26
12 0.548 0.736 0.635- 18 1.83
13 0.901 0.929 0.813- 35 1.69 2 1.72 17 1.74 10 2.41
14 0.713 0.540 0.036- 32 2.40 23 2.51
15 0.910 0.538 0.696- 9 0.95
16 0.365 0.028 0.076- 7 2.21
17 0.107 0.894 0.791- 13 1.74 5 2.57 2 2.60
18 0.610 0.826 0.651- 12 1.83 10 2.49
19 0.046 0.996 0.570- 28 1.71
20 0.137 0.437 0.219- 25 2.51
21 0.210 0.735 0.448- 8 0.42
22 0.952 0.791 0.160-
23 0.832 0.454 0.887- 14 2.51
24 0.240 0.688 0.103-
25 0.984 0.364 0.063- 33 2.13 20 2.51
26 0.657 0.670 0.297-
27 0.038 0.395 0.704-
28 0.256 0.967 0.579- 19 1.71 5 1.94 31 2.60
29 0.398 0.595 0.815-
30 0.116 0.755 0.884-
31 0.528 0.045 0.569- 3 1.78 28 2.60 5 2.66
32 0.491 0.454 0.044- 14 2.40
33 0.734 0.346 0.142- 25 2.13
34 0.234 0.137 0.760-
35 0.733 0.979 0.770- 13 1.69
-----------------------------------------------------------------------------
| |
| 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)
0.046659930 0.937770170 0.194003020
0.921853240 0.946993140 0.967278870
0.629548340 0.090802550 0.445923950
0.553573530 0.359869050 0.594960860
0.376690860 0.965927320 0.736543880
0.841663890 0.080373700 0.026609970
0.156636430 0.105285450 0.064223300
0.264410090 0.733208480 0.452247300
0.854184730 0.529245950 0.619480560
0.629895540 0.873688790 0.863135640
0.666224700 0.506620750 0.464532690
0.548137790 0.736151280 0.634567110
0.901416550 0.928703490 0.812694580
0.712853800 0.539872500 0.036086210
0.910115800 0.537783880 0.696138370
0.365247530 0.027650500 0.075996440
0.107432630 0.893886420 0.791452300
0.609574960 0.825813950 0.650850100
0.045765830 0.995818370 0.569821940
0.136722860 0.437271050 0.219344370
0.209526540 0.734561020 0.448463700
0.952206180 0.790841090 0.159759440
0.831913560 0.453553170 0.887110780
0.239921520 0.687756060 0.102656580
0.983858990 0.364329860 0.062824490
0.657367700 0.669605760 0.296775780
0.037945870 0.394993970 0.704011550
0.255522610 0.966649890 0.579493330
0.398263930 0.594714930 0.814787050
0.116436140 0.754519530 0.883516120
0.528203140 0.044993400 0.568512440
0.491207790 0.453881020 0.043524330
0.733660850 0.346065800 0.141967270
0.233706360 0.136874980 0.759696120
0.733489480 0.978691240 0.769642790
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)
0.04665993 0.93777017 0.19400302
0.92185324 0.94699314 0.96727887
0.62954834 0.09080255 0.44592395
0.55357353 0.35986905 0.59496086
0.37669086 0.96592732 0.73654388
0.84166389 0.08037370 0.02660997
0.15663643 0.10528545 0.06422330
0.26441009 0.73320848 0.45224730
0.85418473 0.52924595 0.61948056
0.62989554 0.87368879 0.86313564
0.66622470 0.50662075 0.46453269
0.54813779 0.73615128 0.63456711
0.90141655 0.92870349 0.81269458
0.71285380 0.53987250 0.03608621
0.91011580 0.53778388 0.69613837
0.36524753 0.02765050 0.07599644
0.10743263 0.89388642 0.79145230
0.60957496 0.82581395 0.65085010
0.04576583 0.99581837 0.56982194
0.13672286 0.43727105 0.21934437
0.20952654 0.73456102 0.44846370
0.95220618 0.79084109 0.15975944
0.83191356 0.45355317 0.88711078
0.23992152 0.68775606 0.10265658
0.98385899 0.36432986 0.06282449
0.65736770 0.66960576 0.29677578
0.03794587 0.39499397 0.70401155
0.25552261 0.96664989 0.57949333
0.39826393 0.59471493 0.81478705
0.11643614 0.75451953 0.88351612
0.52820314 0.04499340 0.56851244
0.49120779 0.45388102 0.04352433
0.73366085 0.34606580 0.14196727
0.23370636 0.13687498 0.75969612
0.73348948 0.97869124 0.76964279
position of ions in cartesian coordinates (Angst):
0.35755971 18.43946863 2.10246117
7.06425356 18.62082081 10.48265261
4.82429188 1.78545962 4.83259379
4.24208932 7.07614112 6.44774553
2.88661973 18.99312549 7.98211753
6.44975456 1.58039610 0.28837916
1.20032063 2.07023833 0.69600460
2.02620096 14.41715166 4.90112157
6.54570300 10.40661604 6.71347189
4.82695251 17.17943005 9.35402535
5.10534650 9.96173447 5.03426154
4.20043470 14.47501623 6.87696876
6.90764516 18.26118959 8.80738246
5.46266995 10.61556695 0.39107564
6.97430839 10.57449821 7.54423251
2.79892835 0.54369455 0.82359318
0.82326699 17.57657807 8.57717435
4.67123388 16.23806228 7.05343175
0.35070813 19.58087619 6.17530852
1.04772095 8.59810438 2.37709197
1.60562283 14.44374679 4.86011772
7.29685118 15.55038744 1.73135459
6.37503680 8.91826134 9.61385017
1.83854260 13.52341618 1.11251605
7.53940983 7.16385447 0.68084533
5.03747442 13.16652502 3.21623629
0.29078300 7.76680593 7.62955621
1.95809531 19.00733345 6.28011989
3.05193632 11.69393914 8.83005911
0.89226178 14.83619297 9.57489391
4.04767348 0.88470972 6.16111713
3.76417442 8.92470788 0.47168448
5.62211646 6.80472643 1.53853622
1.79091521 2.69138642 8.23302437
5.62080323 19.24410372 8.34081902
--------------------------------------------------------------------------------------------------------
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 186669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. 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 1355
Maximum index for augmentation-charges 1049 (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) : 0.9371635E+03 (-0.3789274E+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 = -1016.70321584
-Hartree energ DENC = -1931.93524083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.35380224
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01874787
eigenvalues EBANDS = -158.11941361
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.16346565 eV
energy without entropy = 937.14471778 energy(sigma->0) = 937.15721636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5657697E+03 (-0.5443689E+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 = -1016.70321584
-Hartree energ DENC = -1931.93524083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.35380224
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00582663
eigenvalues EBANDS = -723.86449329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.39381148 eV
energy without entropy = 371.39963811 energy(sigma->0) = 371.39575369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.9886297E+02 (-0.9030724E+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 = -1016.70321584
-Hartree energ DENC = -1931.93524083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.35380224
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01297096
eigenvalues EBANDS = -822.72031829
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 272.53084214 eV
energy without entropy = 272.54381310 energy(sigma->0) = 272.53516579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1288121E+02 (-0.1247733E+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 = -1016.70321584
-Hartree energ DENC = -1931.93524083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.35380224
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02883141
eigenvalues EBANDS = -835.64332638
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.64963642 eV
energy without entropy = 259.62080502 energy(sigma->0) = 259.64002595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4995657E+00 (-0.4839270E+00)
number of electron 135.9999991 magnetization 0.0921802
augmentation part -7.8197202 magnetization 0.0865605
Broyden mixing:
rms(total) = 0.94283E+02 rms(broyden)= 0.94283E+02
rms(prec ) = 0.94321E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -1931.93524083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.35380224
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.03904987
eigenvalues EBANDS = -836.15311053
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.15007074 eV
energy without entropy = 259.11102087 energy(sigma->0) = 259.13705411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.1700514E+02 (-0.3267911E+02)
number of electron 136.0000014 magnetization 0.0398131
augmentation part -8.0334643 magnetization 0.2722491
Broyden mixing:
rms(total) = 0.14034E+02 rms(broyden)= 0.14033E+02
rms(prec ) = 0.14540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2096.70067201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.58596019
PAW double counting = 637846.47585811 -637288.83161007
entropy T*S EENTRO = -0.02638203
eigenvalues EBANDS = -658.56059519
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 276.15521047 eV
energy without entropy = 276.18159250 energy(sigma->0) = 276.16400448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.8769249E+02 (-0.1012924E+03)
number of electron 135.9999993 magnetization 0.0134270
augmentation part -7.1127263 magnetization 0.3821850
Broyden mixing:
rms(total) = 0.33089E+02 rms(broyden)= 0.33089E+02
rms(prec ) = 0.33604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7516
1.2698 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -1955.83952003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.54653869
PAW double counting = 796520.88508551 -795963.03359768
entropy T*S EENTRO = -0.09289055
eigenvalues EBANDS = -883.29439065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 188.46271976 eV
energy without entropy = 188.55561032 energy(sigma->0) = 188.49368328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6990485E+02 (-0.1985606E+02)
number of electron 135.9999991 magnetization -0.0002826
augmentation part -7.1918894 magnetization 0.0108419
Broyden mixing:
rms(total) = 0.33363E+02 rms(broyden)= 0.33363E+02
rms(prec ) = 0.33583E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8736
1.8568 0.3820 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -1989.61374798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.29611600
PAW double counting = 1022338.90372899 -1021781.30125859
entropy T*S EENTRO = -0.01114366
eigenvalues EBANDS = -780.69846424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 258.36757037 eV
energy without entropy = 258.37871403 energy(sigma->0) = 258.37128493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4202322E+02 (-0.1224280E+02)
number of electron 135.9999993 magnetization -0.0069132
augmentation part -7.1756045 magnetization 0.0828169
Broyden mixing:
rms(total) = 0.12880E+02 rms(broyden)= 0.12880E+02
rms(prec ) = 0.12997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
1.8678 0.3347 0.3347 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2049.31950123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.40028917
PAW double counting = 1478073.73194656 -1477517.10898016
entropy T*S EENTRO = -0.02775378
eigenvalues EBANDS = -680.86920693
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.39078714 eV
energy without entropy = 300.41854092 energy(sigma->0) = 300.40003840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3021817E+01 (-0.4456087E+01)
number of electron 135.9999994 magnetization -0.0069040
augmentation part -7.4238137 magnetization 0.0248019
Broyden mixing:
rms(total) = 0.85644E+01 rms(broyden)= 0.85639E+01
rms(prec ) = 0.86342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
1.8685 0.3586 0.3586 0.2144 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2057.65890164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.77836944
PAW double counting = 1532795.15423559 -1532238.59054277
entropy T*S EENTRO = 0.05398728
eigenvalues EBANDS = -670.15237707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.41260380 eV
energy without entropy = 303.35861652 energy(sigma->0) = 303.39460804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7986271E+00 (-0.5174895E+00)
number of electron 135.9999994 magnetization 0.0039039
augmentation part -7.5050480 magnetization 0.0187956
Broyden mixing:
rms(total) = 0.46804E+01 rms(broyden)= 0.46803E+01
rms(prec ) = 0.48092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5040
1.6603 0.3895 0.3895 0.2444 0.2444 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2058.09124381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.78486295
PAW double counting = 1532734.81150639 -1532178.24163495
entropy T*S EENTRO = 0.06309661
eigenvalues EBANDS = -670.52745647
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.61397666 eV
energy without entropy = 302.55088005 energy(sigma->0) = 302.59294446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.5581523E-01 (-0.1208808E+00)
number of electron 135.9999994 magnetization -0.0117779
augmentation part -7.4858556 magnetization -0.0120270
Broyden mixing:
rms(total) = 0.59779E+01 rms(broyden)= 0.59779E+01
rms(prec ) = 0.60821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5240
1.6757 0.4811 0.3965 0.3093 0.3093 0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2059.36739556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.98244840
PAW double counting = 1327089.40008757 -1326532.71470304
entropy T*S EENTRO = 0.02906390
eigenvalues EBANDS = -669.19101490
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.55816143 eV
energy without entropy = 302.52909753 energy(sigma->0) = 302.54847346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1735082E+01 (-0.2587903E+00)
number of electron 135.9999993 magnetization -0.0443079
augmentation part -7.5077259 magnetization -0.0305614
Broyden mixing:
rms(total) = 0.51963E+01 rms(broyden)= 0.51963E+01
rms(prec ) = 0.53009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5811
1.7579 0.3533 0.3533 0.5405 0.5405 0.3786 0.3786 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2061.07468791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.64098966
PAW double counting = 1554871.15067310 -1554314.62015614
entropy T*S EENTRO = 0.00636319
eigenvalues EBANDS = -665.91253083
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.29324360 eV
energy without entropy = 304.28688041 energy(sigma->0) = 304.29112254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1706547E+01 (-0.9547240E+00)
number of electron 135.9999995 magnetization -0.0729774
augmentation part -7.5603529 magnetization -0.0377402
Broyden mixing:
rms(total) = 0.12067E+02 rms(broyden)= 0.12067E+02
rms(prec ) = 0.12103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
1.7866 0.8819 0.8819 0.3189 0.3189 0.3666 0.3666 0.3108 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2064.32039540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.26805790
PAW double counting = 2062511.05951873 -2061954.82246434
entropy T*S EENTRO = 0.02950010
eigenvalues EBANDS = -661.06288228
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.99979077 eV
energy without entropy = 305.97029067 energy(sigma->0) = 305.98995740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7042821E+00 (-0.1421732E+00)
number of electron 135.9999996 magnetization -0.0726910
augmentation part -7.6209660 magnetization -0.0659522
Broyden mixing:
rms(total) = 0.18704E+02 rms(broyden)= 0.18704E+02
rms(prec ) = 0.18720E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5887
1.7724 0.8142 0.8142 0.4612 0.3184 0.3184 0.3746 0.3746 0.3195 0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2064.19139192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.97216066
PAW double counting = 2545601.61297186 -2545045.53434210
entropy T*S EENTRO = 0.03066942
eigenvalues EBANDS = -660.62624555
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.70407292 eV
energy without entropy = 306.67340349 energy(sigma->0) = 306.69384977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2014149E-01 (-0.2214315E-01)
number of electron 135.9999996 magnetization -0.0725827
augmentation part -7.6370324 magnetization -0.0664418
Broyden mixing:
rms(total) = 0.18658E+02 rms(broyden)= 0.18658E+02
rms(prec ) = 0.18674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
1.7246 0.8235 0.8235 0.4424 0.3186 0.3186 0.3757 0.3757 0.3191 0.3191
0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2064.18547949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.97196730
PAW double counting = 2539261.13579754 -2538705.05549771
entropy T*S EENTRO = 0.03052125
eigenvalues EBANDS = -660.65401472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.68393142 eV
energy without entropy = 306.65341017 energy(sigma->0) = 306.67375767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.9508103E-01 (-0.7240806E-02)
number of electron 135.9999996 magnetization -0.0828661
augmentation part -7.6452222 magnetization -0.0937125
Broyden mixing:
rms(total) = 0.18361E+02 rms(broyden)= 0.18361E+02
rms(prec ) = 0.18374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4967
1.7286 0.8223 0.8223 0.4560 0.3187 0.3187 0.3759 0.3759 0.3191 0.3191
0.0519 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2063.35075319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.99375002
PAW double counting = 2529853.91990161 -2529297.81890415
entropy T*S EENTRO = 0.02357751
eigenvalues EBANDS = -661.38563117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.77901246 eV
energy without entropy = 306.75543494 energy(sigma->0) = 306.77115328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.5254554E-01 (-0.2806931E-01)
number of electron 135.9999996 magnetization -0.0891392
augmentation part -7.6241145 magnetization -0.0700087
Broyden mixing:
rms(total) = 0.20170E+02 rms(broyden)= 0.20170E+02
rms(prec ) = 0.20180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5705
1.7929 0.7019 0.6612 0.6612 0.6896 0.6896 0.3089 0.3089 0.3707 0.3707
0.3210 0.3210 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2063.29759777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.92152213
PAW double counting = 2652920.80925338 -2652364.78606405
entropy T*S EENTRO = 0.00179768
eigenvalues EBANDS = -661.35888098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.83155799 eV
energy without entropy = 306.82976031 energy(sigma->0) = 306.83095876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1148327E+00 (-0.5688645E-01)
number of electron 135.9999995 magnetization -0.1580756
augmentation part -7.6159401 magnetization -0.1412854
Broyden mixing:
rms(total) = 0.20304E+02 rms(broyden)= 0.20304E+02
rms(prec ) = 0.20317E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6696
1.9606 1.0206 1.0759 1.0759 0.8687 0.8687 0.3109 0.3109 0.3706 0.3706
0.3772 0.2552 0.2552 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2064.52944891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.89114119
PAW double counting = 2672673.27958063 -2672117.26832830
entropy T*S EENTRO = 0.02542005
eigenvalues EBANDS = -660.28392879
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.71672534 eV
energy without entropy = 306.69130528 energy(sigma->0) = 306.70825199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5458915E+00 (-0.4570001E+00)
number of electron 135.9999995 magnetization -0.1714061
augmentation part -7.5257698 magnetization 0.1138826
Broyden mixing:
rms(total) = 0.28618E+02 rms(broyden)= 0.28618E+02
rms(prec ) = 0.28627E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
1.9908 1.0109 1.0641 1.0641 0.8763 0.8763 0.3109 0.3109 0.3705 0.3705
0.3784 0.2556 0.2556 0.2502 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2066.42778751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.50548512
PAW double counting = 3168343.30078241 -3167787.51512458
entropy T*S EENTRO = 0.04294611
eigenvalues EBANDS = -659.10906935
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.17083382 eV
energy without entropy = 306.12788770 energy(sigma->0) = 306.15651845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3160266E+00 (-0.7760601E-01)
number of electron 135.9999995 magnetization -0.1726936
augmentation part -7.5159312 magnetization 0.0256044
Broyden mixing:
rms(total) = 0.27602E+02 rms(broyden)= 0.27602E+02
rms(prec ) = 0.27611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
1.9353 1.0925 1.0377 1.0377 0.8254 0.8254 0.3111 0.3111 0.4211 0.4211
0.3720 0.3720 0.3825 0.2599 0.2599 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2066.83605741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.43079538
PAW double counting = 3140810.52022462 -3140254.72551866
entropy T*S EENTRO = 0.04442030
eigenvalues EBANDS = -659.10203812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.85480721 eV
energy without entropy = 305.81038690 energy(sigma->0) = 305.84000044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5364201E+00 (-0.2464588E-01)
number of electron 135.9999995 magnetization -0.1800472
augmentation part -7.4885310 magnetization -0.0266775
Broyden mixing:
rms(total) = 0.26858E+02 rms(broyden)= 0.26858E+02
rms(prec ) = 0.26869E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
1.9319 1.1254 1.0502 1.0502 0.8077 0.8077 0.4909 0.4909 0.3110 0.3110
0.3715 0.3715 0.3817 0.2596 0.2596 0.2401 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2067.15875639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.39312426
PAW double counting = 3065667.23724153 -3065111.42800096
entropy T*S EENTRO = 0.04789535
eigenvalues EBANDS = -659.37144000
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.31838713 eV
energy without entropy = 305.27049177 energy(sigma->0) = 305.30242201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3485918E+00 (-0.1966203E-01)
number of electron 135.9999995 magnetization -0.1900811
augmentation part -7.4640223 magnetization -0.0351632
Broyden mixing:
rms(total) = 0.26862E+02 rms(broyden)= 0.26862E+02
rms(prec ) = 0.26874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
1.9538 1.1757 1.0840 1.0840 0.8128 0.8128 0.5276 0.5276 0.3109 0.3109
0.3844 0.3927 0.3927 0.3740 0.3740 0.2603 0.2603 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2067.83622037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.27667383
PAW double counting = 3054767.18984227 -3054211.39309996
entropy T*S EENTRO = 0.04622869
eigenvalues EBANDS = -659.14485328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.96979538 eV
energy without entropy = 304.92356668 energy(sigma->0) = 304.95438581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1834609E+00 (-0.6780816E-02)
number of electron 135.9999995 magnetization -0.2561281
augmentation part -7.4530970 magnetization -0.0966232
Broyden mixing:
rms(total) = 0.26954E+02 rms(broyden)= 0.26954E+02
rms(prec ) = 0.26967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
1.3285 1.9757 0.9227 0.9227 1.1134 1.1134 0.8647 0.8647 0.3109 0.3109
0.5747 0.5747 0.3690 0.3690 0.3871 0.3871 0.2605 0.2605 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2068.60907626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.21999830
PAW double counting = 3058284.31869588 -3057728.53690063
entropy T*S EENTRO = 0.04698929
eigenvalues EBANDS = -658.59794734
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.78633448 eV
energy without entropy = 304.73934519 energy(sigma->0) = 304.77067138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2255161E+01 (-0.2252642E+00)
number of electron 135.9999995 magnetization -0.3594825
augmentation part -7.3676350 magnetization 0.0337344
Broyden mixing:
rms(total) = 0.23983E+02 rms(broyden)= 0.23983E+02
rms(prec ) = 0.24003E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
1.5152 2.0005 1.2025 1.2025 1.3243 1.3243 0.8570 0.8570 0.3109 0.3109
0.5672 0.5672 0.3683 0.3683 0.4220 0.4023 0.4023 0.2603 0.2603 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2072.04291876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.11077224
PAW double counting = 2866311.25951069 -2865755.52504470
entropy T*S EENTRO = 0.04260269
eigenvalues EBANDS = -657.47677622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.53117330 eV
energy without entropy = 302.48857061 energy(sigma->0) = 302.51697241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5226933E+01 (-0.6533174E+00)
number of electron 135.9999994 magnetization -0.3993704
augmentation part -7.2225447 magnetization 0.5511569
Broyden mixing:
rms(total) = 0.17812E+02 rms(broyden)= 0.17812E+02
rms(prec ) = 0.17856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
1.5375 2.1218 1.1938 1.1938 1.3058 1.3058 0.8151 0.8151 0.3109 0.3109
0.5218 0.5218 0.4793 0.4692 0.4692 0.3683 0.3683 0.3840 0.2605 0.2605
0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2079.24647227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.49370688
PAW double counting = 2504028.37650051 -2503472.76433557
entropy T*S EENTRO = 0.03268632
eigenvalues EBANDS = -655.98500326
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.30424071 eV
energy without entropy = 297.27155439 energy(sigma->0) = 297.29334527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1207709E+01 (-0.1978188E+00)
number of electron 135.9999993 magnetization -0.4593131
augmentation part -7.2116399 magnetization 0.9038475
Broyden mixing:
rms(total) = 0.16353E+02 rms(broyden)= 0.16353E+02
rms(prec ) = 0.16403E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
1.5515 2.1130 1.2303 1.2303 1.3070 1.3070 0.7719 0.7719 0.3109 0.3109
0.4938 0.4938 0.4851 0.4851 0.3690 0.3690 0.4692 0.3786 0.2599 0.2599
0.2346 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2082.03098967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.96345409
PAW double counting = 2445134.04944788 -2444578.51614589
entropy T*S EENTRO = 0.01811893
eigenvalues EBANDS = -654.84501724
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.09653179 eV
energy without entropy = 296.07841286 energy(sigma->0) = 296.09049215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2340419E+01 (-0.5833421E+00)
number of electron 135.9999993 magnetization -0.4513836
augmentation part -7.1755322 magnetization 1.4937566
Broyden mixing:
rms(total) = 0.14391E+02 rms(broyden)= 0.14391E+02
rms(prec ) = 0.14456E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
1.5566 2.1161 1.2434 1.2434 1.3188 1.3188 0.6959 0.6959 0.6673 0.6673
0.3109 0.3109 0.5237 0.5237 0.3684 0.3684 0.4297 0.4297 0.4122 0.2604
0.2604 0.2356 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2084.99189602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.50338788
PAW double counting = 2322068.63424252 -2321513.07978815
entropy T*S EENTRO = 0.02637214
eigenvalues EBANDS = -654.71400198
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.75611248 eV
energy without entropy = 293.72974034 energy(sigma->0) = 293.74732176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1768046E+01 (-0.7273644E-01)
number of electron 135.9999993 magnetization -0.5361377
augmentation part -7.1396104 magnetization 1.4556197
Broyden mixing:
rms(total) = 0.13132E+02 rms(broyden)= 0.13132E+02
rms(prec ) = 0.13212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
1.5686 2.0028 1.2030 1.2030 1.3623 1.3623 0.8191 0.8191 0.5599 0.5599
0.6239 0.6239 0.3109 0.3109 0.5466 0.5466 0.3683 0.3683 0.4692 0.4692
0.3922 0.2605 0.2605 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2086.50741361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.31150988
PAW double counting = 2237539.86328445 -2236984.38104184
entropy T*S EENTRO = 0.02799566
eigenvalues EBANDS = -655.08782020
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.98806644 eV
energy without entropy = 291.96007078 energy(sigma->0) = 291.97873456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.6839736E+00 (-0.5583657E-01)
number of electron 135.9999993 magnetization -0.6441066
augmentation part -7.1225667 magnetization 1.4360771
Broyden mixing:
rms(total) = 0.13019E+02 rms(broyden)= 0.13019E+02
rms(prec ) = 0.13104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7353
1.6023 1.8744 1.4628 1.4628 1.2100 1.2100 0.8966 0.8966 0.7913 0.7913
0.6600 0.6600 0.3109 0.3109 0.5478 0.5478 0.3683 0.3683 0.4568 0.4568
0.4044 0.2605 0.2605 0.2357 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2089.48050889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.80853171
PAW double counting = 2222925.33848804 -2222369.75546638
entropy T*S EENTRO = 0.03036082
eigenvalues EBANDS = -653.40482085
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.30409288 eV
energy without entropy = 291.27373206 energy(sigma->0) = 291.29397261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.6218209E-01 (-0.5711153E-01)
number of electron 135.9999993 magnetization -0.8409046
augmentation part -7.1036941 magnetization 1.3481428
Broyden mixing:
rms(total) = 0.13001E+02 rms(broyden)= 0.13001E+02
rms(prec ) = 0.13090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
1.6439 2.0217 1.4903 1.4903 1.3975 1.3975 0.9337 0.9337 0.8047 0.8047
0.7202 0.7202 0.3109 0.3109 0.5126 0.5126 0.5173 0.5173 0.3683 0.3683
0.4847 0.4847 0.3910 0.2605 0.2605 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1016.70321584
-Hartree energ DENC = -2092.14117153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.08776874
PAW double counting = 2213814.79361427 -2213259.10316596
entropy T*S EENTRO = 0.02935100
eigenvalues EBANDS = -651.50915593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.36627497 eV
energy without entropy = 291.33692397 energy(sigma->0) = 291.35649130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
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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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