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 16:41:23
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.949 0.091 0.209- 17 1.24 16 2.34
2 0.630 0.612 0.962- 20 2.43
3 0.911 0.425 0.617- 23 2.64
4 0.569 0.491 0.851- 33 1.68
5 0.352 0.009 0.164- 7 2.08 16 2.26
6 0.984 0.142 0.899- 14 1.42
7 0.109 0.962 0.164- 17 1.69 5 2.08
8 0.175 0.976 0.843- 28 1.22 35 1.66 25 2.41
9 0.821 0.203 0.533- 24 1.54 11 2.07
10 0.281 0.908 0.373-
11 0.984 0.142 0.640- 24 1.49 14 2.01 9 2.07
12 0.521 0.731 0.061- 31 2.42
13 0.263 0.357 0.382- 21 2.32 29 2.58
14 0.030 0.188 0.803- 6 1.42 11 2.01 22 2.28
15 0.944 0.772 0.111- 31 1.70
16 0.217 0.074 0.308- 5 2.26 1 2.34 17 2.47
17 0.981 0.032 0.173- 1 1.24 7 1.69 16 2.47
18 0.577 0.348 0.840-
19 0.331 0.219 0.001- 22 2.37
20 0.520 0.589 0.169- 2 2.43
21 0.463 0.268 0.382- 29 0.37 13 2.32
22 0.145 0.287 0.878- 14 2.28 19 2.37
23 0.196 0.427 0.753- 33 1.91 3 2.64
24 0.797 0.135 0.604- 11 1.49 9 1.54
25 0.864 0.971 0.813- 28 1.79 8 2.41
26 0.805 0.566 0.520-
27 0.599 0.901 0.625-
28 0.076 0.994 0.760- 8 1.22 25 1.79
29 0.510 0.267 0.390- 21 0.37 13 2.58
30 0.207 0.873 0.634- 34 1.63
31 0.764 0.809 0.049- 15 1.70 12 2.42
32 0.362 0.726 0.680-
33 0.368 0.458 0.867- 4 1.68 23 1.91
34 0.082 0.928 0.563- 30 1.63
35 0.326 0.025 0.780- 8 1.66
-----------------------------------------------------------------------------
| |
| 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)
0.948513730 0.090864840 0.209344930
0.630193920 0.611644120 0.962474060
0.910783720 0.424911260 0.617443910
0.569451080 0.490898370 0.850886990
0.351997520 0.009115750 0.164461100
0.984234460 0.142390530 0.898696750
0.108552750 0.962272010 0.163924740
0.174630070 0.976116590 0.843233510
0.821377410 0.202628500 0.533489370
0.281087730 0.907935710 0.372998140
0.983500520 0.142327580 0.640200970
0.520886790 0.730695000 0.061176240
0.263184580 0.356839160 0.381949630
0.030209400 0.187968140 0.802780180
0.944362580 0.772067970 0.110825420
0.217024530 0.074044650 0.308024790
0.981088310 0.032192330 0.172904160
0.577191380 0.347809810 0.839630370
0.331499500 0.218745920 0.001006970
0.519705060 0.588518410 0.168655080
0.462780530 0.268133800 0.382350060
0.144681830 0.286879740 0.878082450
0.196120290 0.427423360 0.753067990
0.797306380 0.134873160 0.603617860
0.863622530 0.971048690 0.813307040
0.805346650 0.566262290 0.520231060
0.598903640 0.900676240 0.625017430
0.076440980 0.994414680 0.760480350
0.510181990 0.267418760 0.389671710
0.207210090 0.872967370 0.634020050
0.764418520 0.809133720 0.048838020
0.361726490 0.726397660 0.680456320
0.368251120 0.458461290 0.867396810
0.082360510 0.927531390 0.562758600
0.326328950 0.025229180 0.779580570
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)
0.94851373 0.09086484 0.20934493
0.63019392 0.61164412 0.96247406
0.91078372 0.42491126 0.61744391
0.56945108 0.49089837 0.85088699
0.35199752 0.00911575 0.16446110
0.98423446 0.14239053 0.89869675
0.10855275 0.96227201 0.16392474
0.17463007 0.97611659 0.84323351
0.82137741 0.20262850 0.53348937
0.28108773 0.90793571 0.37299814
0.98350052 0.14232758 0.64020097
0.52088679 0.73069500 0.06117624
0.26318458 0.35683916 0.38194963
0.03020940 0.18796814 0.80278018
0.94436258 0.77206797 0.11082542
0.21702453 0.07404465 0.30802479
0.98108831 0.03219233 0.17290416
0.57719138 0.34780981 0.83963037
0.33149950 0.21874592 0.00100697
0.51970506 0.58851841 0.16865508
0.46278053 0.26813380 0.38235006
0.14468183 0.28687974 0.87808245
0.19612029 0.42742336 0.75306799
0.79730638 0.13487316 0.60361786
0.86362253 0.97104869 0.81330704
0.80534665 0.56626229 0.52023106
0.59890364 0.90067624 0.62501743
0.07644098 0.99441468 0.76048035
0.51018199 0.26741876 0.38967171
0.20721009 0.87296737 0.63402005
0.76441852 0.80913372 0.04883802
0.36172649 0.72639766 0.68045632
0.36825112 0.45846129 0.86739681
0.08236051 0.92753139 0.56275860
0.32632895 0.02522918 0.77958057
position of ions in cartesian coordinates (Angst):
7.26855556 1.78668444 2.26872544
4.82923903 12.02681950 10.43058163
6.97942672 8.35507260 6.69140019
4.36376057 9.65258374 9.22128354
2.69739220 0.17924390 1.78230770
7.54228709 2.79983923 9.73941034
0.83185058 18.92125076 1.77649503
1.33820769 19.19347812 9.13834079
6.29429723 3.98430446 5.78156301
2.15400338 17.85283066 4.04227782
7.53666283 2.79860144 6.93802436
3.99160756 14.36772885 0.66298282
2.01680975 7.01656409 4.13928745
0.23149765 3.69603633 8.69993753
7.23674489 15.18124970 1.20104389
1.66308068 1.45594736 3.33814474
7.51817783 0.63300100 1.87380734
4.42307526 6.83901908 9.09929262
2.54031382 4.30122290 0.01091280
3.98255185 11.57209635 1.82775895
3.54633348 5.27234172 4.14362701
1.10871133 5.64094502 9.51600781
1.50288939 8.40446827 8.16119361
6.10983852 2.65202443 6.54156369
6.61802581 19.09382750 8.81401985
6.17145191 11.13447203 5.63787926
4.58945848 17.71008697 6.77347639
0.58577487 19.55327529 8.24152328
3.90957561 5.25828182 4.22297364
1.58787164 17.16524469 6.87104013
5.85781556 15.91007725 0.52927032
2.77194627 14.28322983 7.37428206
2.82194516 9.01477019 9.40020475
0.63113682 18.23814247 6.09876127
2.50069138 0.49608389 8.44851733
--------------------------------------------------------------------------------------------------------
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 186675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. 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 1358
Maximum index for augmentation-charges 1051 (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) : 0.1097126E+04 (-0.3842264E+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 = -442.05988970
-Hartree energ DENC = -2321.32565482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.57686477
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00909584
eigenvalues EBANDS = -189.15916005
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1097.12572512 eV
energy without entropy = 1097.13482096 energy(sigma->0) = 1097.12875707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6364338E+03 (-0.6127264E+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 = -442.05988970
-Hartree energ DENC = -2321.32565482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.57686477
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01213682
eigenvalues EBANDS = -825.58995661
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.69188758 eV
energy without entropy = 460.70402439 energy(sigma->0) = 460.69593318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1224482E+03 (-0.1163114E+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 = -442.05988970
-Hartree energ DENC = -2321.32565482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.57686477
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.05544111
eigenvalues EBANDS = -948.10572641
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.24369571 eV
energy without entropy = 338.18825460 energy(sigma->0) = 338.22521534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1774595E+02 (-0.1719811E+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 = -442.05988970
-Hartree energ DENC = -2321.32565482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.57686477
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.05658890
eigenvalues EBANDS = -965.73965056
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.49774155 eV
energy without entropy = 320.55433045 energy(sigma->0) = 320.51660452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7213164E+00 (-0.7172693E+00)
number of electron 136.0000003 magnetization 0.0927363
augmentation part -8.6370798 magnetization 0.0826525
Broyden mixing:
rms(total) = 0.11228E+03 rms(broyden)= 0.11228E+03
rms(prec ) = 0.11236E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2321.32565482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.57686477
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.05609865
eigenvalues EBANDS = -966.46145719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.77642516 eV
energy without entropy = 319.83252382 energy(sigma->0) = 319.79512471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.4462735E+02 (-0.1790072E+03)
number of electron 136.0000009 magnetization 0.0785045
augmentation part -7.6539997 magnetization 0.1186031
Broyden mixing:
rms(total) = 0.42358E+02 rms(broyden)= 0.42358E+02
rms(prec ) = 0.42739E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
0.7265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2611.72898713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.60456729
PAW double counting = 1303482.92012476 -1302927.10281718
entropy T*S EENTRO = -0.00631682
eigenvalues EBANDS = -725.35625797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.14907636 eV
energy without entropy = 275.15539318 energy(sigma->0) = 275.15118197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.9720800E+02 (-0.6339303E+02)
number of electron 136.0000007 magnetization 0.0893806
augmentation part -7.8913634 magnetization -0.4269465
Broyden mixing:
rms(total) = 0.20618E+02 rms(broyden)= 0.20618E+02
rms(prec ) = 0.20976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3901
0.7326 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2462.79345945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.25388000
PAW double counting = 697135.36620673 -696579.74445980
entropy T*S EENTRO = 0.01176083
eigenvalues EBANDS = -776.25698825
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.35707804 eV
energy without entropy = 372.34531722 energy(sigma->0) = 372.35315777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2689718E+00 (-0.2026368E+02)
number of electron 136.0000007 magnetization 0.1130880
augmentation part -8.2083530 magnetization 0.1698153
Broyden mixing:
rms(total) = 0.32137E+02 rms(broyden)= 0.32137E+02
rms(prec ) = 0.32296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3331
0.7283 0.1597 0.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2473.60301316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.21966176
PAW double counting = 718420.78048807 -717865.30683202
entropy T*S EENTRO = 0.03753376
eigenvalues EBANDS = -765.09036304
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.62604984 eV
energy without entropy = 372.58851608 energy(sigma->0) = 372.61353859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.9198235E+00 (-0.3166615E+01)
number of electron 136.0000007 magnetization 0.0308558
augmentation part -8.2474794 magnetization -0.0018439
Broyden mixing:
rms(total) = 0.37084E+02 rms(broyden)= 0.37084E+02
rms(prec ) = 0.37194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4460
0.7136 0.3772 0.3772 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2473.58941367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.53161426
PAW double counting = 684167.64452292 -683612.05022487
entropy T*S EENTRO = -0.00084685
eigenvalues EBANDS = -763.95444789
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.54587338 eV
energy without entropy = 373.54672024 energy(sigma->0) = 373.54615567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7093195E+01 (-0.2143135E+01)
number of electron 136.0000006 magnetization 0.2192264
augmentation part -8.1342010 magnetization 0.2927406
Broyden mixing:
rms(total) = 0.40406E+02 rms(broyden)= 0.40406E+02
rms(prec ) = 0.40452E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4708
0.5335 0.7092 0.3784 0.3784 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2487.69736195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.23518525
PAW double counting = 730841.29476564 -730286.00565079
entropy T*S EENTRO = -0.02565534
eigenvalues EBANDS = -742.71974223
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.63906807 eV
energy without entropy = 380.66472341 energy(sigma->0) = 380.64761985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5047801E+00 (-0.2062538E+01)
number of electron 136.0000006 magnetization -0.4211489
augmentation part -8.0882206 magnetization -0.6866083
Broyden mixing:
rms(total) = 0.44388E+02 rms(broyden)= 0.44388E+02
rms(prec ) = 0.44429E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
1.1674 1.1674 0.7301 0.4416 0.4416 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2505.09402605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.56704456
PAW double counting = 602483.81788117 -601928.23290199
entropy T*S EENTRO = -0.00830662
eigenvalues EBANDS = -725.80921192
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.13428802 eV
energy without entropy = 380.14259464 energy(sigma->0) = 380.13705689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7893686E+00 (-0.4342601E+01)
number of electron 136.0000008 magnetization -0.4313463
augmentation part -7.9451287 magnetization -0.3485179
Broyden mixing:
rms(total) = 0.26871E+02 rms(broyden)= 0.26871E+02
rms(prec ) = 0.26986E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
1.0819 1.0819 0.7357 0.4422 0.4422 0.3498 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2533.91259871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.12105683
PAW double counting = 1122259.08265413 -1121704.86135712
entropy T*S EENTRO = 0.02557092
eigenvalues EBANDS = -698.89619096
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.34491942 eV
energy without entropy = 379.31934851 energy(sigma->0) = 379.33639578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9513952E+00 (-0.1004936E+01)
number of electron 136.0000006 magnetization -0.5458744
augmentation part -7.8912700 magnetization -0.4563954
Broyden mixing:
rms(total) = 0.20336E+02 rms(broyden)= 0.20336E+02
rms(prec ) = 0.20497E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5846
1.2119 1.2119 0.6689 0.4714 0.4714 0.4044 0.1184 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2534.17593419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.09993528
PAW double counting = 1131941.76134048 -1131387.56443481
entropy T*S EENTRO = 0.01181433
eigenvalues EBANDS = -699.56722429
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.39352422 eV
energy without entropy = 378.38170990 energy(sigma->0) = 378.38958612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4748349E+01 (-0.1724291E+01)
number of electron 136.0000005 magnetization -0.5337462
augmentation part -7.9249571 magnetization -0.2675963
Broyden mixing:
rms(total) = 0.17787E+02 rms(broyden)= 0.17787E+02
rms(prec ) = 0.17924E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5336
1.2290 1.2290 0.6703 0.4709 0.4709 0.4061 0.1305 0.1305 0.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2544.27543372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.51415444
PAW double counting = 1186658.03388580 -1186104.33372163
entropy T*S EENTRO = 0.01868014
eigenvalues EBANDS = -685.81528136
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 383.14187278 eV
energy without entropy = 383.12319265 energy(sigma->0) = 383.13564607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7486704E+00 (-0.3584809E+00)
number of electron 136.0000006 magnetization -0.5199277
augmentation part -7.9916387 magnetization -0.2875991
Broyden mixing:
rms(total) = 0.17460E+02 rms(broyden)= 0.17460E+02
rms(prec ) = 0.17579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5068
1.2258 1.2258 0.6702 0.4706 0.4706 0.4062 0.1421 0.1421 0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2542.30554511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.46355029
PAW double counting = 1160179.11278301 -1159625.41915994
entropy T*S EENTRO = -0.00232567
eigenvalues EBANDS = -687.05955686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 383.89054315 eV
energy without entropy = 383.89286882 energy(sigma->0) = 383.89131838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2460574E+00 (-0.4386867E-01)
number of electron 136.0000006 magnetization -0.5064801
augmentation part -7.9871036 magnetization -0.2375353
Broyden mixing:
rms(total) = 0.17806E+02 rms(broyden)= 0.17806E+02
rms(prec ) = 0.17929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4688
1.2233 1.2233 0.6703 0.4705 0.4705 0.4056 0.1436 0.1436 0.1555 0.1555
0.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2541.49074975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.51462545
PAW double counting = 1138644.04203787 -1138090.32571816
entropy T*S EENTRO = 0.01258696
eigenvalues EBANDS = -687.61482890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.13660057 eV
energy without entropy = 384.12401361 energy(sigma->0) = 384.13240491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1341598E+01 (-0.5558767E-01)
number of electron 136.0000006 magnetization -0.6570739
augmentation part -7.9803146 magnetization -0.4542359
Broyden mixing:
rms(total) = 0.17503E+02 rms(broyden)= 0.17503E+02
rms(prec ) = 0.17645E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
1.4217 1.4217 0.6655 0.6655 0.6635 0.4622 0.4622 0.4086 0.4086 0.3466
0.2721 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2543.08065109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.64325431
PAW double counting = 1139524.29418387 -1138970.55656559
entropy T*S EENTRO = 0.02252743
eigenvalues EBANDS = -687.26913607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 382.79500224 eV
energy without entropy = 382.77247481 energy(sigma->0) = 382.78749309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2370358E+01 (-0.1370311E+01)
number of electron 136.0000005 magnetization -0.6765673
augmentation part -7.9469518 magnetization -0.2113076
Broyden mixing:
rms(total) = 0.16441E+02 rms(broyden)= 0.16441E+02
rms(prec ) = 0.16622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5939
1.4519 1.4519 0.7225 0.7225 0.6477 0.4561 0.4561 0.4296 0.4296 0.3678
0.2165 0.2165 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2551.91471196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.64274972
PAW double counting = 1125303.11837846 -1124749.78596734
entropy T*S EENTRO = 0.00564666
eigenvalues EBANDS = -678.64313382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 385.16536027 eV
energy without entropy = 385.15971361 energy(sigma->0) = 385.16347805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1100386E+02 (-0.2498368E+01)
number of electron 136.0000005 magnetization -0.7629056
augmentation part -7.9793363 magnetization 0.2675475
Broyden mixing:
rms(total) = 0.21279E+02 rms(broyden)= 0.21279E+02
rms(prec ) = 0.21355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
1.5621 1.5621 0.8183 0.8183 0.5850 0.5850 0.6660 0.5281 0.5281 0.3508
0.3508 0.3185 0.3185 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2548.52554570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.89914190
PAW double counting = 985476.10919431 -984922.89657912
entropy T*S EENTRO = -0.01631152
eigenvalues EBANDS = -674.63029013
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 396.16922393 eV
energy without entropy = 396.18553545 energy(sigma->0) = 396.17466110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.9948970E+01 (-0.1887465E+01)
number of electron 136.0000006 magnetization -1.0426576
augmentation part -7.9683906 magnetization 0.0472048
Broyden mixing:
rms(total) = 0.24353E+02 rms(broyden)= 0.24353E+02
rms(prec ) = 0.24385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
1.6072 1.6072 0.8148 0.8148 0.6193 0.6193 0.6666 0.5422 0.5422 0.3364
0.3364 0.3641 0.2832 0.1588 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2551.19376161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.03034470
PAW double counting = 870066.31970915 -869513.38239322
entropy T*S EENTRO = -0.02162587
eigenvalues EBANDS = -668.60128764
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.11819411 eV
energy without entropy = 406.13981998 energy(sigma->0) = 406.12540274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.7944890E+01 (-0.2018516E+01)
number of electron 136.0000006 magnetization -1.1077967
augmentation part -7.9601916 magnetization 0.8613792
Broyden mixing:
rms(total) = 0.97252E+01 rms(broyden)= 0.97249E+01
rms(prec ) = 0.99666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
1.6488 1.6488 0.8198 0.8198 0.5859 0.5859 0.6338 0.5385 0.5385 0.3910
0.3910 0.3730 0.2668 0.2668 0.2743 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2568.22705449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.05280433
PAW double counting = 1119253.85914226 -1118701.54927300
entropy T*S EENTRO = -0.04026319
eigenvalues EBANDS = -660.84434100
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.17330424 eV
energy without entropy = 398.21356743 energy(sigma->0) = 398.18672531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1786576E+02 (-0.1844312E+01)
number of electron 136.0000006 magnetization -1.0825163
augmentation part -7.9233452 magnetization 0.7375220
Broyden mixing:
rms(total) = 0.14610E+02 rms(broyden)= 0.14610E+02
rms(prec ) = 0.14704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5935
1.6449 1.6449 0.8180 0.8180 0.5286 0.5286 0.6327 0.5657 0.5657 0.4280
0.4280 0.3823 0.2830 0.2830 0.2685 0.1590 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2564.51223598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.79327809
PAW double counting = 957305.42428254 -956753.15070519
entropy T*S EENTRO = 0.00471793
eigenvalues EBANDS = -656.96161106
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.03906815 eV
energy without entropy = 416.03435023 energy(sigma->0) = 416.03749551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1376828E+01 (-0.2039726E+00)
number of electron 136.0000006 magnetization -1.1074905
augmentation part -7.9065511 magnetization 0.5472658
Broyden mixing:
rms(total) = 0.17313E+02 rms(broyden)= 0.17313E+02
rms(prec ) = 0.17384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5872
1.6385 1.6385 0.8142 0.8142 0.5642 0.5642 0.6086 0.6086 0.6423 0.4531
0.4531 0.3864 0.2741 0.2741 0.2573 0.1590 0.2095 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2563.06151270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.69258553
PAW double counting = 949169.70059436 -948617.39697202
entropy T*S EENTRO = 0.01016238
eigenvalues EBANDS = -657.92534454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.66223992 eV
energy without entropy = 414.65207755 energy(sigma->0) = 414.65885246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7285970E+01 (-0.1370367E+00)
number of electron 136.0000006 magnetization -1.1129309
augmentation part -7.8996463 magnetization 0.3393733
Broyden mixing:
rms(total) = 0.14225E+02 rms(broyden)= 0.14225E+02
rms(prec ) = 0.14329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5853
1.6475 1.6475 0.8121 0.8121 0.6337 0.6337 0.6269 0.6269 0.6464 0.4606
0.4606 0.3727 0.2745 0.2745 0.2905 0.2905 0.2773 0.1590 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2566.48237063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.22076114
PAW double counting = 1035929.10006196 -1035376.86593638
entropy T*S EENTRO = 0.00648496
eigenvalues EBANDS = -657.18910674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.37627002 eV
energy without entropy = 407.36978507 energy(sigma->0) = 407.37410837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1897743E+01 (-0.4923098E-01)
number of electron 136.0000006 magnetization -0.9593110
augmentation part -7.9104506 magnetization 0.3605578
Broyden mixing:
rms(total) = 0.12201E+02 rms(broyden)= 0.12201E+02
rms(prec ) = 0.12324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6297
1.5534 1.5534 0.8187 0.8187 0.8379 0.8379 0.8968 0.8968 0.5153 0.5153
0.5167 0.4250 0.4250 0.3932 0.3080 0.3080 0.2936 0.2936 0.1590 0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2567.29194717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.55399231
PAW double counting = 1070783.03103890 -1070230.80735500
entropy T*S EENTRO = 0.00630897
eigenvalues EBANDS = -656.93342459
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.47852679 eV
energy without entropy = 405.47221782 energy(sigma->0) = 405.47642380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1282189E+02 (-0.1931536E+01)
number of electron 136.0000006 magnetization -0.9191205
augmentation part -7.9582787 magnetization 0.0306962
Broyden mixing:
rms(total) = 0.10672E+02 rms(broyden)= 0.10672E+02
rms(prec ) = 0.10820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
1.8352 1.3682 0.8149 0.8149 1.0114 1.0114 0.7463 0.7463 0.5536 0.5536
0.4706 0.4706 0.4556 0.4556 0.3024 0.3024 0.2958 0.2958 0.1590 0.2476
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2565.83873748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.28676001
PAW double counting = 1052887.71357550 -1052335.31848222
entropy T*S EENTRO = -0.01055857
eigenvalues EBANDS = -661.63029368
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 392.65664153 eV
energy without entropy = 392.66720010 energy(sigma->0) = 392.66016105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2120920E+01 (-0.3192662E+00)
number of electron 136.0000008 magnetization -0.8561639
augmentation part -8.0489623 magnetization 0.2063560
Broyden mixing:
rms(total) = 0.12680E+02 rms(broyden)= 0.12680E+02
rms(prec ) = 0.12768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6344
2.0508 1.2002 1.2002 1.1719 0.8091 0.8091 0.7223 0.7223 0.5590 0.5590
0.5492 0.5492 0.3885 0.3885 0.3067 0.3067 0.3454 0.3454 0.2909 0.2909
0.1590 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2562.31587124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.17533485
PAW double counting = 982688.05973488 -982135.60718080
entropy T*S EENTRO = 0.00802647
eigenvalues EBANDS = -663.21971101
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 394.77756145 eV
energy without entropy = 394.76953498 energy(sigma->0) = 394.77488596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8674496E+00 (-0.1790103E+00)
number of electron 136.0000008 magnetization -0.8713818
augmentation part -8.0959513 magnetization 0.3545652
Broyden mixing:
rms(total) = 0.17321E+02 rms(broyden)= 0.17321E+02
rms(prec ) = 0.17371E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
2.2567 1.2251 1.2251 0.8065 0.8065 1.0765 0.7121 0.7121 0.5552 0.5552
0.5537 0.5537 0.3821 0.3821 0.4103 0.4103 0.3053 0.3053 0.2928 0.2928
0.1590 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2558.60231027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.98083695
PAW double counting = 873522.32689755 -872969.76521883
entropy T*S EENTRO = -0.00341029
eigenvalues EBANDS = -665.35800813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.64501108 eV
energy without entropy = 395.64842137 energy(sigma->0) = 395.64614784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9840393E+00 (-0.8168701E-01)
number of electron 136.0000008 magnetization -0.8218322
augmentation part -8.1194903 magnetization 0.3794350
Broyden mixing:
rms(total) = 0.19246E+02 rms(broyden)= 0.19246E+02
rms(prec ) = 0.19290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
2.0610 1.2532 1.2532 1.1521 0.8123 0.8123 0.7646 0.7646 0.6619 0.5939
0.5939 0.5231 0.5231 0.4162 0.4162 0.4556 0.4556 0.3033 0.3033 0.2918
0.2918 0.1590 0.2845 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2559.27018580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.51237470
PAW double counting = 852941.35645221 -852388.82225534
entropy T*S EENTRO = -0.00746350
eigenvalues EBANDS = -665.11109908
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 394.66097178 eV
energy without entropy = 394.66843528 energy(sigma->0) = 394.66345961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.6520992E+00 (-0.7500094E-01)
number of electron 136.0000008 magnetization -0.8705775
augmentation part -8.1164121 magnetization 0.2204910
Broyden mixing:
rms(total) = 0.18317E+02 rms(broyden)= 0.18317E+02
rms(prec ) = 0.18364E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
2.0568 1.1578 1.1578 1.1688 0.7983 0.7983 0.8622 0.8622 0.7469 0.7469
0.5879 0.5879 0.5425 0.5425 0.4195 0.4195 0.4454 0.4454 0.3032 0.3032
0.2928 0.2928 0.2904 0.1590 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -442.05988970
-Hartree energ DENC = -2558.68670859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.02492016
PAW double counting = 886498.88219339 -885946.29456755
entropy T*S EENTRO = -0.00519275
eigenvalues EBANDS = -665.58563131
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.31307102 eV
energy without entropy = 395.31826377 energy(sigma->0) = 395.31480194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
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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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