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 15:23:10
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 0.527 0.333 0.625- 24 2.57
2 0.232 0.341 0.974- 3 1.63 32 2.26
3 0.324 0.298 0.084- 2 1.63
4 0.776 0.963 0.469- 22 0.32 18 0.76 7 2.62
5 0.494 0.619 0.091- 25 1.63 28 2.54
6 0.602 0.156 0.847- 23 2.09
7 0.014 0.951 0.297- 17 1.51 12 1.57 27 2.29 10 2.37 4 2.62
8 0.388 0.073 0.590- 9 2.00 30 2.54
9 0.183 0.046 0.487- 27 1.70 8 2.00
10 0.057 0.998 0.097- 21 2.00 7 2.37
11 0.033 0.737 0.750- 14 1.68 31 2.29
12 0.035 0.872 0.308- 17 1.02 7 1.57 16 2.37
13 0.632 0.513 0.630- 24 1.64
14 0.028 0.687 0.625- 11 1.68 31 2.42
15 0.433 0.978 0.836-
16 0.999 0.774 0.433- 12 2.37
17 0.921 0.886 0.267- 12 1.02 7 1.51
18 0.684 0.949 0.469- 4 0.76 22 0.98
19 0.185 0.567 0.494- 29 2.33
20 0.819 0.277 0.486-
21 0.309 0.978 0.067- 10 2.00
22 0.796 0.969 0.492- 4 0.32 18 0.98 27 2.55
23 0.373 0.214 0.846- 32 1.24 6 2.09
24 0.660 0.444 0.545- 13 1.64 1 2.57
25 0.595 0.687 0.139- 5 1.63
26 0.506 0.162 0.175-
27 0.129 0.962 0.491- 9 1.70 7 2.29 22 2.55
28 0.724 0.531 0.041- 5 2.54
29 0.250 0.497 0.660- 19 2.33
30 0.669 0.127 0.512- 8 2.54
31 0.756 0.695 0.738- 11 2.29 14 2.42
32 0.236 0.246 0.857- 23 1.24 2 2.26
33 0.092 0.608 0.115-
34 0.352 0.102 0.337-
35 0.576 0.832 0.007-
-----------------------------------------------------------------------------
| |
| 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)
0.526945210 0.332926760 0.625165270
0.231676200 0.341348340 0.974460270
0.324207980 0.297752020 0.084109870
0.775677010 0.963303450 0.468605160
0.493550260 0.619378700 0.091132860
0.602058250 0.155788690 0.847216430
0.013869950 0.951491230 0.296894100
0.388071210 0.073162080 0.589669370
0.182993460 0.046319160 0.486951070
0.056854490 0.997902060 0.097031140
0.033330050 0.737078010 0.749892420
0.035158450 0.872177040 0.308305660
0.632063610 0.512851220 0.629929070
0.027915480 0.686785030 0.624998680
0.432750600 0.978282710 0.836024440
0.999407800 0.773753420 0.432600550
0.920701290 0.886087270 0.267219960
0.683594080 0.949012490 0.469196270
0.185254180 0.567403180 0.494439040
0.818597190 0.276753800 0.486052070
0.309092130 0.977866210 0.066755840
0.796309910 0.968785330 0.492232930
0.373235080 0.213628680 0.846386860
0.660456970 0.444492820 0.544813280
0.594728360 0.687137130 0.138634040
0.506186750 0.161818430 0.175197140
0.129135080 0.962456730 0.490636250
0.723641380 0.530767810 0.041201420
0.250013110 0.496502950 0.660409670
0.668698560 0.126922690 0.511978090
0.755939300 0.694547030 0.737532370
0.235507180 0.246325580 0.856687810
0.092119440 0.608046860 0.115311040
0.351988470 0.102235820 0.337116120
0.575896030 0.831648100 0.007176600
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)
0.52694521 0.33292676 0.62516527
0.23167620 0.34134834 0.97446027
0.32420798 0.29775202 0.08410987
0.77567701 0.96330345 0.46860516
0.49355026 0.61937870 0.09113286
0.60205825 0.15578869 0.84721643
0.01386995 0.95149123 0.29689410
0.38807121 0.07316208 0.58966937
0.18299346 0.04631916 0.48695107
0.05685449 0.99790206 0.09703114
0.03333005 0.73707801 0.74989242
0.03515845 0.87217704 0.30830566
0.63206361 0.51285122 0.62992907
0.02791548 0.68678503 0.62499868
0.43275060 0.97828271 0.83602444
0.99940780 0.77375342 0.43260055
0.92070129 0.88608727 0.26721996
0.68359408 0.94901249 0.46919627
0.18525418 0.56740318 0.49443904
0.81859719 0.27675380 0.48605207
0.30909213 0.97786621 0.06675584
0.79630991 0.96878533 0.49223293
0.37323508 0.21362868 0.84638686
0.66045697 0.44449282 0.54481328
0.59472836 0.68713713 0.13863404
0.50618675 0.16181843 0.17519714
0.12913508 0.96245673 0.49063625
0.72364138 0.53076781 0.04120142
0.25001311 0.49650295 0.66040967
0.66869856 0.12692269 0.51197809
0.75593930 0.69454703 0.73753237
0.23550718 0.24632558 0.85668781
0.09211944 0.60804686 0.11531104
0.35198847 0.10223582 0.33711612
0.57589603 0.83164810 0.00717660
position of ions in cartesian coordinates (Angst):
4.03803384 6.54637217 6.77507857
1.77535789 6.71196654 10.56047931
2.48443817 5.85472774 0.91152053
5.94409050 18.94153207 5.07839596
3.78212500 12.17890532 0.98763050
4.61363258 3.06328859 9.18150473
0.10628681 18.70926720 3.21751855
2.97382849 1.43859330 6.39040028
1.40229718 0.91077827 5.27721535
0.43568164 19.62184800 1.05155169
0.25541151 14.49323862 8.12677913
0.26942272 17.14970436 3.34118860
4.84356665 10.08424482 6.82670511
0.21391911 13.50432272 6.77327319
3.31621112 19.23607076 9.06021422
7.65856191 15.21439087 4.68820464
7.05542606 17.42322260 2.89593218
5.23844979 18.66052749 5.08480197
1.41962131 11.15690547 5.35836443
6.27299213 5.44183764 5.26747266
2.36860390 19.22788107 0.72345039
6.10220247 19.04932282 5.33445624
2.86013774 4.20060210 9.17251446
5.06114781 8.74010677 5.90428317
4.55746290 13.51124610 1.50241314
3.87895968 3.18185197 1.89865696
0.98957503 18.92488293 5.31715261
5.54533626 10.43654052 0.44651050
1.91587546 9.76278716 7.15703130
5.12430394 2.49569355 5.54843968
5.79283845 13.65694771 7.99283005
1.80471507 4.84352451 9.28414854
0.70592048 11.95608621 1.24965572
2.69732284 2.01027315 3.65341504
4.41314887 16.35277976 0.07777468
--------------------------------------------------------------------------------------------------------
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 1355
Maximum index for augmentation-charges 1050 (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) : 0.1455432E+04 (-0.3846762E+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 = -306.48339462
-Hartree energ DENC = -2086.90735911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.52817866
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00322421
eigenvalues EBANDS = -199.90912450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1455.43155762 eV
energy without entropy = 1455.42833341 energy(sigma->0) = 1455.43048288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.7211330E+03 (-0.6920564E+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 = -306.48339462
-Hartree energ DENC = -2086.90735911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.52817866
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02064522
eigenvalues EBANDS = -921.01825834
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 734.29855435 eV
energy without entropy = 734.31919957 energy(sigma->0) = 734.30543609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.2148757E+03 (-0.2086926E+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 = -306.48339462
-Hartree energ DENC = -2086.90735911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.52817866
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03071495
eigenvalues EBANDS = -1135.88390746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.42283549 eV
energy without entropy = 519.45355045 energy(sigma->0) = 519.43307381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2239808E+02 (-0.2220083E+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 = -306.48339462
-Hartree energ DENC = -2086.90735911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.52817866
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01751866
eigenvalues EBANDS = -1158.29518078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 497.02475847 eV
energy without entropy = 497.04227713 energy(sigma->0) = 497.03059802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.8772172E+00 (-0.8723052E+00)
number of electron 135.9999979 magnetization 0.0932734
augmentation part -8.7005318 magnetization 0.0885602
Broyden mixing:
rms(total) = 0.24351E+03 rms(broyden)= 0.24351E+03
rms(prec ) = 0.24354E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2086.90735911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.52817866
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01440853
eigenvalues EBANDS = -1159.17550814
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 496.14754124 eV
energy without entropy = 496.16194977 energy(sigma->0) = 496.15234408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1026024E+03 (-0.7836070E+02)
number of electron 136.0000014 magnetization 0.1291498
augmentation part -8.7093915 magnetization -0.2526460
Broyden mixing:
rms(total) = 0.50385E+02 rms(broyden)= 0.50385E+02
rms(prec ) = 0.50598E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
0.8373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2445.80304273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.14914105
PAW double counting = 7591227.21384474 -7590672.99349917
entropy T*S EENTRO = 0.01020121
eigenvalues EBANDS = -702.13278464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.74997143 eV
energy without entropy = 598.73977022 energy(sigma->0) = 598.74657103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1461076E+02 (-0.6212122E+02)
number of electron 135.9999990 magnetization 0.1378432
augmentation part -7.6212049 magnetization -0.0560011
Broyden mixing:
rms(total) = 0.44780E+02 rms(broyden)= 0.44780E+02
rms(prec ) = 0.45040E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7360
1.0143 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2240.58629162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.51580996
PAW double counting = 4991818.16693443 -4991264.11107832
entropy T*S EENTRO = -0.01444882
eigenvalues EBANDS = -918.40449075
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 584.13920804 eV
energy without entropy = 584.15365686 energy(sigma->0) = 584.14402431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5123390E+02 (-0.3154953E+02)
number of electron 135.9999974 magnetization 0.1293819
augmentation part -7.3779460 magnetization -0.1817976
Broyden mixing:
rms(total) = 0.25678E+02 rms(broyden)= 0.25678E+02
rms(prec ) = 0.25736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5685
0.9750 0.4289 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2333.37311209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.88045576
PAW double counting = 5979033.06220209 -5978479.67266136
entropy T*S EENTRO = 0.00612898
eigenvalues EBANDS = -776.37338457
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 635.37311036 eV
energy without entropy = 635.36698138 energy(sigma->0) = 635.37106737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2204372E+02 (-0.8230961E+01)
number of electron 135.9999968 magnetization 0.1323149
augmentation part -7.5691722 magnetization 0.0578847
Broyden mixing:
rms(total) = 0.27269E+02 rms(broyden)= 0.27269E+02
rms(prec ) = 0.27353E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
0.9766 0.4318 0.3979 0.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2307.19874734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.47247439
PAW double counting = 5883510.64193245 -5882956.80071234
entropy T*S EENTRO = 0.00692673
eigenvalues EBANDS = -823.45192876
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.32938943 eV
energy without entropy = 613.32246270 energy(sigma->0) = 613.32708052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2245128E+00 (-0.5639561E+00)
number of electron 135.9999968 magnetization 0.0786847
augmentation part -7.5679064 magnetization 0.0134895
Broyden mixing:
rms(total) = 0.29965E+02 rms(broyden)= 0.29965E+02
rms(prec ) = 0.30044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
1.2555 0.7393 0.7393 0.3390 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2307.37471484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.41992239
PAW double counting = 5885419.83043629 -5884865.97855251
entropy T*S EENTRO = 0.00353034
eigenvalues EBANDS = -823.56029333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.10487665 eV
energy without entropy = 613.10134630 energy(sigma->0) = 613.10369987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1433423E+02 (-0.1422246E+01)
number of electron 135.9999973 magnetization 0.2626250
augmentation part -7.6189295 magnetization 0.1758812
Broyden mixing:
rms(total) = 0.42959E+02 rms(broyden)= 0.42959E+02
rms(prec ) = 0.42990E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8150
1.3404 1.3404 0.8262 0.8262 0.3852 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2329.84365170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.08520030
PAW double counting = 4623615.13966523 -4623061.93644087
entropy T*S EENTRO = -0.02457691
eigenvalues EBANDS = -787.41508030
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 627.43910822 eV
energy without entropy = 627.46368513 energy(sigma->0) = 627.44730053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3487182E+01 (-0.4257378E+01)
number of electron 135.9999973 magnetization 0.3912677
augmentation part -7.5223215 magnetization 0.4698892
Broyden mixing:
rms(total) = 0.28512E+02 rms(broyden)= 0.28512E+02
rms(prec ) = 0.28555E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0154
2.0284 2.0284 0.8931 0.8931 0.6992 0.3963 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2310.49760831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.48421235
PAW double counting = 8962343.65021002 -8961789.86992072
entropy T*S EENTRO = -0.00115069
eigenvalues EBANDS = -810.44978454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 623.95192650 eV
energy without entropy = 623.95307719 energy(sigma->0) = 623.95231006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1464699E+01 (-0.1334130E+02)
number of electron 135.9999973 magnetization 0.4366552
augmentation part -7.8569748 magnetization 0.1989859
Broyden mixing:
rms(total) = 0.73743E+02 rms(broyden)= 0.73743E+02
rms(prec ) = 0.73827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
1.8158 1.8158 0.8265 0.8265 0.6158 0.6158 0.3716 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2393.31125243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.43721867
PAW double counting = 12339708.74006502-12339155.09784969
entropy T*S EENTRO = 0.00047921
eigenvalues EBANDS = -733.01138888
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.48722764 eV
energy without entropy = 622.48674843 energy(sigma->0) = 622.48706790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.4979920E+01 (-0.8937198E+01)
number of electron 136.0000013 magnetization 0.4222517
augmentation part -9.1519370 magnetization 0.5319275
Broyden mixing:
rms(total) = 0.72332E+02 rms(broyden)= 0.72332E+02
rms(prec ) = 0.72377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7866
1.7429 1.7429 0.7916 0.7916 0.6400 0.4870 0.1694 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2376.37787591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.44331785
PAW double counting = 12369186.37425365-12368632.89986786
entropy T*S EENTRO = -0.04447691
eigenvalues EBANDS = -745.74596021
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 627.46714799 eV
energy without entropy = 627.51162489 energy(sigma->0) = 627.48197362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1193861E+02 (-0.1186604E+01)
number of electron 135.9999996 magnetization 0.4220933
augmentation part -8.5843623 magnetization 0.2900580
Broyden mixing:
rms(total) = 0.68544E+02 rms(broyden)= 0.68544E+02
rms(prec ) = 0.68558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
1.7415 1.7415 0.8631 0.8631 0.5495 0.5495 0.1694 0.3504 0.3504 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2369.96962716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.12749967
PAW double counting = 11857688.44534778-11857134.98305756
entropy T*S EENTRO = -0.02772645
eigenvalues EBANDS = -739.53607112
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.40575889 eV
energy without entropy = 639.43348535 energy(sigma->0) = 639.41500104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.2649895E+00 (-0.2375048E+00)
number of electron 135.9999980 magnetization 0.5027786
augmentation part -8.3208999 magnetization 0.0899080
Broyden mixing:
rms(total) = 0.70250E+02 rms(broyden)= 0.70250E+02
rms(prec ) = 0.70260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
1.6960 1.6960 0.8515 0.8515 0.6436 0.4677 0.4677 0.4210 0.3174 0.1693
0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2369.41976131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.15266662
PAW double counting = 11941340.21927093-11940786.74054830
entropy T*S EENTRO = -0.00021979
eigenvalues EBANDS = -740.36969859
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.14076940 eV
energy without entropy = 639.14098919 energy(sigma->0) = 639.14084266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1089458E+02 (-0.1001210E+02)
number of electron 136.0000011 magnetization 0.3899078
augmentation part -9.2050636 magnetization 0.2594281
Broyden mixing:
rms(total) = 0.66213E+02 rms(broyden)= 0.66212E+02
rms(prec ) = 0.66253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
1.7409 1.7409 0.9015 0.9015 0.4972 0.4972 0.6881 0.4974 0.4974 0.3907
0.1693 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2385.63575399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.55830455
PAW double counting = 11467245.84671394-11466692.45166547
entropy T*S EENTRO = 0.00244324
eigenvalues EBANDS = -736.56163343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 628.24619282 eV
energy without entropy = 628.24374958 energy(sigma->0) = 628.24537841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2337997E+01 (-0.5495749E+00)
number of electron 136.0000012 magnetization 0.2920729
augmentation part -9.2485356 magnetization -0.5161221
Broyden mixing:
rms(total) = 0.66889E+02 rms(broyden)= 0.66889E+02
rms(prec ) = 0.66927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
1.7326 1.7326 0.9012 0.9012 0.6981 0.5024 0.5024 0.3882 0.4092 0.4092
0.3122 0.1692 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2382.14260304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.27037060
PAW double counting = 11571042.88677313-11570489.40876613
entropy T*S EENTRO = 0.00071620
eigenvalues EBANDS = -737.08595328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 630.58418934 eV
energy without entropy = 630.58347315 energy(sigma->0) = 630.58395061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.9688966E+01 (-0.8463482E+00)
number of electron 135.9999966 magnetization -0.0835572
augmentation part -8.2031115 magnetization -1.4873183
Broyden mixing:
rms(total) = 0.69920E+02 rms(broyden)= 0.69920E+02
rms(prec ) = 0.69932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8030
1.5836 1.5836 1.1081 1.1081 1.1026 1.1026 0.8780 0.6090 0.5468 0.5468
0.3751 0.3751 0.1692 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2369.06847462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.81185711
PAW double counting = 11775380.20859655-11774826.64889197
entropy T*S EENTRO = 0.03321327
eigenvalues EBANDS = -740.04382396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 640.27315524 eV
energy without entropy = 640.23994197 energy(sigma->0) = 640.26208415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.4931495E+02 (-0.2823951E+02)
number of electron 135.9999998 magnetization -0.3646078
augmentation part -8.0152443 magnetization -2.3001205
Broyden mixing:
rms(total) = 0.63483E+02 rms(broyden)= 0.63483E+02
rms(prec ) = 0.63496E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8231
1.6443 1.6443 1.4268 1.4268 1.3399 0.8590 0.8590 0.6100 0.5499 0.5499
0.4903 0.3807 0.1692 0.2432 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2352.72041940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.26408600
PAW double counting = 10677224.34140525-10676669.82971876
entropy T*S EENTRO = 0.01530979
eigenvalues EBANDS = -742.55877444
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.58810952 eV
energy without entropy = 689.57279972 energy(sigma->0) = 689.58300625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9081412E+04 (-0.1095462E+05)
number of electron 135.9999898 magnetization -0.3658423
augmentation part -8.2284956 magnetization 10.9150734
Broyden mixing:
rms(total) = 0.52434E+02 rms(broyden)= 0.52413E+02
rms(prec ) = 0.52432E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7717
1.6442 1.6442 1.4261 1.4261 1.3422 0.8589 0.8589 0.6108 0.5498 0.5498
0.4896 0.3807 0.1692 0.2432 0.1531 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2347.45882588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.65529497
PAW double counting = 8651209.22462416 -8650748.16095589
entropy T*S EENTRO = -0.02156464
eigenvalues EBANDS = -9768.35630874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8391.82393290 eV
energy without entropy = -8391.80236826 energy(sigma->0) = -8391.81674469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.6044048E+04 (-0.3567990E+03)
number of electron 136.0000012 magnetization -0.3214945
augmentation part -8.4462047 magnetization 4.0409679
Broyden mixing:
rms(total) = 0.55004E+02 rms(broyden)= 0.55001E+02
rms(prec ) = 0.55011E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
1.6451 1.6451 1.4945 1.3617 1.3617 0.8577 0.8577 0.6252 0.5457 0.5457
0.4856 0.3806 0.1692 0.2431 0.1531 0.0028 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2347.82603425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -199.36640454
PAW double counting = 8649589.97895466 -8649150.07450787
entropy T*S EENTRO = 0.01396336
eigenvalues EBANDS = -3714.10587331
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2347.77550888 eV
energy without entropy = -2347.78947224 energy(sigma->0) = -2347.78016333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.5642737E+05 (-0.5107186E+05)
number of electron 135.9999972 magnetization -0.3215590
augmentation part -7.4953327 magnetization 1.0535538
Broyden mixing:
rms(total) = 0.42709E+02 rms(broyden)= 0.42655E+02
rms(prec ) = 0.42670E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
1.6451 1.6451 1.4945 1.3616 1.3616 0.8577 0.8577 0.6252 0.5457 0.5457
0.4857 0.3806 0.2432 0.1692 0.1531 0.0029 0.0027 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2347.73102433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -196.17612111
PAW double counting = 8659260.53852583 -8658876.90933049
entropy T*S EENTRO = -0.02612757
eigenvalues EBANDS = -60088.44216456
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58775.14184916 eV
energy without entropy = -58775.11572159 energy(sigma->0) = -58775.13313997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4150450E+04 (-0.2920123E+02)
number of electron 135.9999971 magnetization -0.3417732
augmentation part -7.6241076 magnetization -2.6473001
Broyden mixing:
rms(total) = 0.41819E+02 rms(broyden)= 0.41817E+02
rms(prec ) = 0.41832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6532
1.6513 1.6513 1.5650 1.3347 1.3347 0.8559 0.8559 0.6240 0.5458 0.5458
0.4867 0.3805 0.2420 0.1692 0.1531 0.0038 0.0038 0.0052 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2347.03982059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.54681933
PAW double counting = 8658580.13313939 -8658223.99560246
entropy T*S EENTRO = -0.02567131
eigenvalues EBANDS = -64197.72112609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62925.59150731 eV
energy without entropy = -62925.56583601 energy(sigma->0) = -62925.58295021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.8384777E+06 (-0.4727340E+06)
number of electron 136.0011233 magnetization -0.3534403
augmentation part -12.0400178 magnetization -13.7863011
Broyden mixing:
rms(total) = 0.53257E+03 rms(broyden)= 0.53257E+03
rms(prec ) = 0.53257E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
1.6444 1.6444 1.4839 1.3598 1.3598 0.8595 0.8595 0.5539 0.5539 0.5932
0.4944 0.3811 0.2442 0.1692 0.1531 0.0043 0.0043 0.0040 0.0040 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -306.48339462
-Hartree energ DENC = -2347.03549513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -208.13947053
PAW double counting = 8711223.91118588 -8710650.27241985
entropy T*S EENTRO = -0.02627374
eigenvalues EBANDS = -902895.36344781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -901403.32152810 eV
energy without entropy = -901403.29525436 energy(sigma->0) = -901403.31277019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 10 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------