vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 09:25:27
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 0.680 0.213 0.280-
2 0.974 0.833 0.600- 27 0.29 10 1.69 17 2.35
3 0.377 0.051 0.860- 14 0.93 18 1.00 13 1.02 20 1.79 21 2.53
4 0.680 0.142 0.032- 6 2.34
5 0.008 0.530 0.935- 8 2.50
6 0.789 0.103 0.843- 23 2.30 4 2.34
7 0.473 0.334 0.007- 15 0.84 19 2.17
8 0.695 0.551 0.884- 5 2.50
9 0.318 0.548 0.657-
10 0.045 0.821 0.746- 2 1.69 26 1.91 27 1.93
11 0.136 0.199 0.427-
12 0.582 0.920 0.080-
13 0.360 0.099 0.895- 18 0.95 3 1.02 14 1.66 20 2.24
14 0.276 0.025 0.849- 3 0.93 18 1.00 20 1.06 13 1.66 21 2.06 23 2.46
15 0.579 0.323 0.006- 7 0.84 34 1.55 19 2.53
16 0.995 0.057 0.246- 30 1.69
17 0.890 0.740 0.478- 27 2.30 2 2.35
18 0.267 0.067 0.902- 13 0.95 14 1.00 3 1.00 20 1.58 23 2.31
19 0.380 0.312 0.191- 7 2.17 15 2.53
20 0.172 0.035 0.786- 14 1.06 18 1.58 3 1.79 21 1.99 23 2.22 13 2.24
21 0.307 0.964 0.696- 20 1.99 14 2.06 3 2.53
22 0.861 0.817 0.987-
23 0.984 0.033 0.942- 20 2.22 6 2.30 18 2.31 14 2.46
24 0.284 0.655 0.348-
25 0.733 0.475 0.545- 29 1.57
26 0.275 0.825 0.813- 10 1.91
27 0.947 0.838 0.585- 2 0.29 10 1.93 17 2.30
28 0.947 0.274 0.618- 32 2.36
29 0.823 0.491 0.671- 25 1.57
30 0.788 0.029 0.233- 16 1.69
31 0.562 0.550 0.168-
32 0.070 0.336 0.782- 28 2.36
33 0.629 0.575 0.657-
34 0.693 0.380 0.950- 15 1.55
35 0.893 0.307 0.396-
-----------------------------------------------------------------------------
| |
| 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)
0.680000770 0.212830810 0.279600750
0.974391960 0.833123010 0.599784360
0.376859290 0.051065940 0.860203630
0.680034370 0.141985820 0.032141710
0.007578400 0.530013950 0.935357360
0.788646140 0.103201450 0.843104530
0.472646470 0.333562960 0.007005320
0.694570870 0.551071740 0.884344390
0.317944700 0.547769880 0.656964290
0.045228650 0.820943040 0.745668750
0.135562860 0.199117410 0.426572350
0.581891870 0.920270640 0.079978400
0.359997780 0.098818380 0.894818270
0.276348640 0.025258110 0.848824840
0.578756130 0.323148240 0.006170650
0.995001500 0.057035600 0.245740920
0.889681380 0.740097640 0.477516900
0.266951590 0.067069840 0.901579230
0.379574000 0.311663660 0.191415850
0.172404360 0.034898340 0.786225980
0.306646550 0.963541220 0.696201270
0.861250590 0.816985210 0.986741420
0.984461750 0.033130700 0.941742900
0.283637770 0.655232450 0.348134590
0.732942980 0.474926620 0.544683120
0.275064910 0.825187710 0.813485220
0.947080870 0.838308530 0.584532760
0.946911350 0.273915050 0.617815680
0.822926630 0.491051300 0.671441380
0.787580880 0.029293620 0.232735710
0.561543880 0.550490030 0.167801530
0.070373550 0.336411330 0.782256980
0.628782640 0.574988850 0.656854910
0.692993400 0.380158820 0.949521310
0.892786550 0.307244880 0.396396800
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)
0.68000077 0.21283081 0.27960075
0.97439196 0.83312301 0.59978436
0.37685929 0.05106594 0.86020363
0.68003437 0.14198582 0.03214171
0.00757840 0.53001395 0.93535736
0.78864614 0.10320145 0.84310453
0.47264647 0.33356296 0.00700532
0.69457087 0.55107174 0.88434439
0.31794470 0.54776988 0.65696429
0.04522865 0.82094304 0.74566875
0.13556286 0.19911741 0.42657235
0.58189187 0.92027064 0.07997840
0.35999778 0.09881838 0.89481827
0.27634864 0.02525811 0.84882484
0.57875613 0.32314824 0.00617065
0.99500150 0.05703560 0.24574092
0.88968138 0.74009764 0.47751690
0.26695159 0.06706984 0.90157923
0.37957400 0.31166366 0.19141585
0.17240436 0.03489834 0.78622598
0.30664655 0.96354122 0.69620127
0.86125059 0.81698521 0.98674142
0.98446175 0.03313070 0.94174290
0.28363777 0.65523245 0.34813459
0.73294298 0.47492662 0.54468312
0.27506491 0.82518771 0.81348522
0.94708087 0.83830853 0.58453276
0.94691135 0.27391505 0.61781568
0.82292663 0.49105130 0.67144138
0.78758088 0.02929362 0.23273571
0.56154388 0.55049003 0.16780153
0.07037355 0.33641133 0.78225698
0.62878264 0.57498885 0.65685491
0.69299340 0.38015882 0.94952131
0.89278655 0.30724488 0.39639680
position of ions in cartesian coordinates (Angst):
5.21091390 4.18491350 3.03010602
7.46686303 16.38178106 6.50001905
2.88791043 1.00411468 9.32225039
5.21117138 2.79188138 0.34832807
0.05807404 10.42171730 10.13671090
6.04347424 2.02926043 9.13694300
3.62193716 6.55888184 0.07591847
5.32256603 10.83577873 9.58387008
2.43644203 10.77085393 7.11969282
0.34659167 16.14228509 8.08100612
1.03883175 3.91526554 4.62287547
4.45909559 18.09537362 0.86674672
2.75869899 1.94307569 9.69737824
2.11768726 0.49665274 9.19893549
4.43506610 6.35409616 0.06687294
7.62479599 1.12149671 2.66315824
6.81771738 14.55261391 5.17497480
2.04567673 1.31880097 9.77064853
2.90871352 6.12827371 2.07442333
1.32115185 0.68620955 8.52053536
2.34986318 18.94620736 7.54491418
6.59984940 16.06446188 10.69357332
7.54402884 0.65145227 10.20591266
2.17354460 12.88390119 3.77282507
5.61661535 9.33852962 5.90287259
2.10784991 16.22574846 8.81595084
7.25757541 16.48374446 6.33473350
7.25627637 5.38601902 6.69542916
6.30616906 9.65559082 7.27658481
6.03531104 0.57600338 2.52221740
4.30316691 10.82434051 1.81850881
0.53927955 6.61488962 8.47752228
4.81842425 11.30606326 7.11850744
5.31047772 7.47510089 10.29020931
6.84151261 6.04138680 4.29585518
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186677. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3172. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
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 : 1440
total energy-change (2. order) : 0.1778581E+04 (-0.3891510E+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 = 446.05924650
-Hartree energ DENC = -2475.07668186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.08681987
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01137381
eigenvalues EBANDS = -240.58294286
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1778.58056603 eV
energy without entropy = 1778.56919221 energy(sigma->0) = 1778.57677475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.7516604E+03 (-0.7205429E+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 = 446.05924650
-Hartree energ DENC = -2475.07668186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.08681987
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01038095
eigenvalues EBANDS = -992.22155838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1026.92019574 eV
energy without entropy = 1026.93057669 energy(sigma->0) = 1026.92365606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.2470025E+03 (-0.2359152E+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 = 446.05924650
-Hartree energ DENC = -2475.07668186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.08681987
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02834633
eigenvalues EBANDS = -1239.26276744
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 779.91771395 eV
energy without entropy = 779.88936763 energy(sigma->0) = 779.90826518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.4538231E+02 (-0.4458889E+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 = 446.05924650
-Hartree energ DENC = -2475.07668186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.08681987
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00820013
eigenvalues EBANDS = -1284.60852700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 734.53540794 eV
energy without entropy = 734.54360807 energy(sigma->0) = 734.53814132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2851387E+01 (-0.2789973E+01)
number of electron 136.0000029 magnetization 0.0972179
augmentation part -9.5376926 magnetization 0.0588064
Broyden mixing:
rms(total) = 0.17193E+03 rms(broyden)= 0.17192E+03
rms(prec ) = 0.17204E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2475.07668186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.08681987
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00285223
eigenvalues EBANDS = -1287.47096593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 731.68402137 eV
energy without entropy = 731.68116914 energy(sigma->0) = 731.68307063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.3104160E+02 (-0.3552733E+03)
number of electron 136.0000027 magnetization 0.1341803
augmentation part -6.7012726 magnetization -0.2912070
Broyden mixing:
rms(total) = 0.50695E+02 rms(broyden)= 0.50694E+02
rms(prec ) = 0.51204E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7799
0.7799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -3065.20449732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.10561282
PAW double counting = 3409830.75042039 -3409277.80615452
entropy T*S EENTRO = 0.00731405
eigenvalues EBANDS = -673.06288074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 762.72562324 eV
energy without entropy = 762.71830919 energy(sigma->0) = 762.72318522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) : 0.1182639E+03 (-0.1641803E+03)
number of electron 136.0000001 magnetization 0.1279604
augmentation part -8.5341630 magnetization 0.0873368
Broyden mixing:
rms(total) = 0.15412E+02 rms(broyden)= 0.15411E+02
rms(prec ) = 0.16683E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
0.8146 0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2741.79122874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.08292320
PAW double counting = 2088445.86225754 -2087891.96504546
entropy T*S EENTRO = 0.00068148
eigenvalues EBANDS = -876.18122045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 880.98955536 eV
energy without entropy = 880.98887388 energy(sigma->0) = 880.98932820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.6871145E+02 (-0.9365170E+02)
number of electron 136.0000020 magnetization 0.1338278
augmentation part -7.7000465 magnetization 0.3447043
Broyden mixing:
rms(total) = 0.21497E+02 rms(broyden)= 0.21496E+02
rms(prec ) = 0.21629E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5020
0.8088 0.5399 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2781.16875245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.71833087
PAW double counting = 2177623.48211677 -2177069.91845119
entropy T*S EENTRO = 0.00300395
eigenvalues EBANDS = -767.12561492
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.70100550 eV
energy without entropy = 949.69800155 energy(sigma->0) = 949.70000419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4778739E+02 (-0.3321534E+02)
number of electron 136.0000028 magnetization 0.2176508
augmentation part -7.5888185 magnetization -0.0104556
Broyden mixing:
rms(total) = 0.18789E+02 rms(broyden)= 0.18789E+02
rms(prec ) = 0.19345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5654
0.8182 0.8182 0.4141 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2787.82854447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.91311980
PAW double counting = 2169793.66147669 -2169240.00844517
entropy T*S EENTRO = 0.02491087
eigenvalues EBANDS = -808.16970062
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 901.91361169 eV
energy without entropy = 901.88870081 energy(sigma->0) = 901.90530806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1726404E+02 (-0.1280868E+02)
number of electron 136.0000028 magnetization 0.2164246
augmentation part -7.5715239 magnetization -0.1896968
Broyden mixing:
rms(total) = 0.24372E+02 rms(broyden)= 0.24372E+02
rms(prec ) = 0.24517E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4536
0.8183 0.8183 0.3998 0.2142 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2787.33445135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.03348652
PAW double counting = 1979004.50005902 -1978452.00533445
entropy T*S EENTRO = -0.01707818
eigenvalues EBANDS = -792.07909371
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.17764901 eV
energy without entropy = 919.19472719 energy(sigma->0) = 919.18334173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1694898E+01 (-0.1485630E+01)
number of electron 136.0000028 magnetization 0.2886332
augmentation part -7.6403535 magnetization -0.1429825
Broyden mixing:
rms(total) = 0.30413E+02 rms(broyden)= 0.30413E+02
rms(prec ) = 0.30535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5222
0.6394 0.8894 0.8894 0.3978 0.3062 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2786.96561555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.05376519
PAW double counting = 1980678.91310507 -1980126.40803730
entropy T*S EENTRO = -0.00629381
eigenvalues EBANDS = -794.14367651
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 917.48275090 eV
energy without entropy = 917.48904472 energy(sigma->0) = 917.48484884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.1214391E+02 (-0.1118464E+02)
number of electron 136.0000022 magnetization 0.3720188
augmentation part -7.8795073 magnetization 0.8656706
Broyden mixing:
rms(total) = 0.36856E+02 rms(broyden)= 0.36856E+02
rms(prec ) = 0.36901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5540
0.6700 0.9645 0.9645 0.5096 0.5096 0.2440 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2824.99859209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.52582504
PAW double counting = 1754143.41888401 -1753592.02668198
entropy T*S EENTRO = 0.01019209
eigenvalues EBANDS = -745.39835186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.62665932 eV
energy without entropy = 929.61646724 energy(sigma->0) = 929.62326196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1423211E+02 (-0.9762542E+01)
number of electron 136.0000005 magnetization 0.4753156
augmentation part -8.6019115 magnetization 0.4531854
Broyden mixing:
rms(total) = 0.43632E+02 rms(broyden)= 0.43632E+02
rms(prec ) = 0.43744E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5760
0.7445 0.9855 0.9855 0.6401 0.6401 0.3356 0.2606 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2833.21220561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.89349171
PAW double counting = 1463377.89033339 -1462828.01987663
entropy T*S EENTRO = -0.05409450
eigenvalues EBANDS = -753.46314745
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 915.39455168 eV
energy without entropy = 915.44864618 energy(sigma->0) = 915.41258318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.8460099E+01 (-0.5030555E+01)
number of electron 136.0000015 magnetization 0.6011822
augmentation part -8.1777288 magnetization 0.3299499
Broyden mixing:
rms(total) = 0.55715E+02 rms(broyden)= 0.55715E+02
rms(prec ) = 0.55750E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5453
0.7708 0.9818 0.9818 0.6817 0.6817 0.4157 0.2610 0.1172 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2822.95676020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.99936212
PAW double counting = 1251572.91338768 -1251023.85108931
entropy T*S EENTRO = 0.00459570
eigenvalues EBANDS = -755.40315500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.85465096 eV
energy without entropy = 923.85005526 energy(sigma->0) = 923.85311906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.9767414E+01 (-0.3306103E+01)
number of electron 136.0000016 magnetization 0.6357379
augmentation part -8.2458631 magnetization 0.3287544
Broyden mixing:
rms(total) = 0.64912E+02 rms(broyden)= 0.64912E+02
rms(prec ) = 0.64981E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5209
0.7887 1.0092 1.0092 0.5882 0.5882 0.5702 0.2548 0.1920 0.1920 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2836.17541447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.29278522
PAW double counting = 1146948.31027520 -1146400.15980770
entropy T*S EENTRO = 0.03228288
eigenvalues EBANDS = -753.77434809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.08723680 eV
energy without entropy = 914.05495391 energy(sigma->0) = 914.07647584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2276504E+01 (-0.7799776E+00)
number of electron 136.0000013 magnetization 0.6363267
augmentation part -8.3465893 magnetization 0.1650896
Broyden mixing:
rms(total) = 0.67241E+02 rms(broyden)= 0.67241E+02
rms(prec ) = 0.67316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5061
0.7852 1.0235 1.0235 0.6501 0.6501 0.5066 0.2526 0.2419 0.2419 0.1758
0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2841.65178523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.03625668
PAW double counting = 1134844.97076160 -1134297.06386607
entropy T*S EENTRO = 0.01745440
eigenvalues EBANDS = -751.57260919
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 911.81073302 eV
energy without entropy = 911.79327863 energy(sigma->0) = 911.80491489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1073563E+01 (-0.1218044E+00)
number of electron 136.0000012 magnetization 0.6986062
augmentation part -8.3709376 magnetization 0.3936040
Broyden mixing:
rms(total) = 0.69469E+02 rms(broyden)= 0.69469E+02
rms(prec ) = 0.69544E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
0.7948 1.0379 1.0379 0.6957 0.6957 0.3393 0.3393 0.4501 0.3028 0.3028
0.2454 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2842.64592052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.87099475
PAW double counting = 1110019.83047675 -1109472.01687415
entropy T*S EENTRO = 0.01328669
eigenvalues EBANDS = -751.71983864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 910.73716958 eV
energy without entropy = 910.72388288 energy(sigma->0) = 910.73274068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6009196E+01 (-0.1392130E+01)
number of electron 136.0000010 magnetization 0.7148053
augmentation part -8.4395229 magnetization -0.4021015
Broyden mixing:
rms(total) = 0.65333E+02 rms(broyden)= 0.65333E+02
rms(prec ) = 0.65390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4956
0.7952 1.0257 1.0257 0.6903 0.6903 0.3650 0.3650 0.5034 0.2982 0.2982
0.2489 0.0161 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2850.21133982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.80812441
PAW double counting = 1097578.84340028 -1097031.12419651
entropy T*S EENTRO = 0.00310342
eigenvalues EBANDS = -740.10351191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.74636524 eV
energy without entropy = 916.74326181 energy(sigma->0) = 916.74533076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6138524E+00 (-0.2609142E+00)
number of electron 136.0000010 magnetization 0.7652474
augmentation part -8.4726750 magnetization -0.5544316
Broyden mixing:
rms(total) = 0.64741E+02 rms(broyden)= 0.64741E+02
rms(prec ) = 0.64803E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4960
0.7979 1.0218 1.0218 0.6596 0.6596 0.4020 0.4020 0.5465 0.3098 0.3098
0.2426 0.2774 0.2774 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2850.67986096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.53174079
PAW double counting = 1084530.21598367 -1083982.49233520
entropy T*S EENTRO = 0.00277018
eigenvalues EBANDS = -740.52933830
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.13251279 eV
energy without entropy = 916.12974261 energy(sigma->0) = 916.13158940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1922229E+01 (-0.6478524E+00)
number of electron 136.0000008 magnetization 0.8938903
augmentation part -8.5214313 magnetization -0.6151822
Broyden mixing:
rms(total) = 0.63871E+02 rms(broyden)= 0.63871E+02
rms(prec ) = 0.63921E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4977
1.0320 1.0320 0.8058 0.6253 0.6253 0.4132 0.4132 0.5318 0.4174 0.4174
0.3303 0.3303 0.2561 0.2196 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2856.53419012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.01920323
PAW double counting = 1071073.05922294 -1070525.44741760
entropy T*S EENTRO = -0.01164437
eigenvalues EBANDS = -734.13906029
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.05474153 eV
energy without entropy = 918.06638590 energy(sigma->0) = 918.05862298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1733999E+01 (-0.1122169E+01)
number of electron 136.0000008 magnetization 1.5797245
augmentation part -8.5439397 magnetization -0.3864720
Broyden mixing:
rms(total) = 0.64806E+02 rms(broyden)= 0.64806E+02
rms(prec ) = 0.64870E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5659
0.8314 0.9270 0.9270 1.0054 1.0054 0.4707 0.4707 0.6575 0.6575 0.5156
0.3610 0.3610 0.3055 0.3055 0.2371 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2861.49928050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.08502188
PAW double counting = 1051138.13926196 -1050590.80145075
entropy T*S EENTRO = -0.01707559
eigenvalues EBANDS = -732.09472723
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.78874021 eV
energy without entropy = 919.80581579 energy(sigma->0) = 919.79443207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1692930E+02 (-0.6739012E+01)
number of electron 136.0000003 magnetization 2.2846851
augmentation part -8.6416666 magnetization -0.6827912
Broyden mixing:
rms(total) = 0.68605E+02 rms(broyden)= 0.68605E+02
rms(prec ) = 0.68681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5681
0.8388 1.0995 1.0995 0.9983 0.9983 0.4721 0.4721 0.6261 0.5797 0.5797
0.3475 0.3475 0.3255 0.3255 0.2962 0.2349 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2896.60648784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.81848502
PAW double counting = 932874.02605170 -932328.25537006
entropy T*S EENTRO = -0.01402396
eigenvalues EBANDS = -710.76068174
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.71803728 eV
energy without entropy = 936.73206124 energy(sigma->0) = 936.72271193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2140080E+01 (-0.6086523E+01)
number of electron 136.0000001 magnetization 2.3570964
augmentation part -8.7667408 magnetization -0.3280620
Broyden mixing:
rms(total) = 0.84395E+02 rms(broyden)= 0.84395E+02
rms(prec ) = 0.84516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
0.8376 1.0798 1.0798 1.0048 1.0048 0.4717 0.4717 0.5871 0.5871 0.6081
0.3509 0.3509 0.3253 0.3253 0.3011 0.2352 0.0161 0.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2935.90363766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -190.69563038
PAW double counting = 821651.86458790 -821108.00243980
entropy T*S EENTRO = 0.01919318
eigenvalues EBANDS = -708.85115016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.57795728 eV
energy without entropy = 934.55876410 energy(sigma->0) = 934.57155955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1956379E+03 (-0.1568296E+03)
number of electron 136.0000001 magnetization 2.4697435
augmentation part -8.7463821 magnetization -1.4356752
Broyden mixing:
rms(total) = 0.10679E+04 rms(broyden)= 0.10679E+04
rms(prec ) = 0.10679E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5177
1.1434 1.1434 0.8398 0.9895 0.9895 0.4714 0.4714 0.6640 0.5685 0.5685
0.3615 0.3615 0.3667 0.3108 0.3108 0.2355 0.0161 0.0190 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2940.22417381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -186.15342307
PAW double counting = 809037.48349573 -808494.23557537
entropy T*S EENTRO = -0.00822740
eigenvalues EBANDS = -904.06907238
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 738.94005789 eV
energy without entropy = 738.94828529 energy(sigma->0) = 738.94280036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2145689E+03 (-0.1410912E+03)
number of electron 136.0000001 magnetization 3.1342909
augmentation part -8.6582916 magnetization -0.4583855
Broyden mixing:
rms(total) = 0.92457E+02 rms(broyden)= 0.92456E+02
rms(prec ) = 0.92578E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5059
1.0965 1.0965 0.8362 1.0126 1.0126 0.4685 0.4685 0.5997 0.5997 0.6431
0.3716 0.3716 0.3991 0.3089 0.3089 0.2359 0.2452 0.0161 0.0019 0.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2943.84486177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -176.57899066
PAW double counting = 798983.71882412 -798440.39712704
entropy T*S EENTRO = -0.01693052
eigenvalues EBANDS = -695.51903250
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.50891583 eV
energy without entropy = 953.52584635 energy(sigma->0) = 953.51455933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5243778E+02 (-0.1909964E+02)
number of electron 136.0000000 magnetization 3.0621645
augmentation part -8.8223845 magnetization 1.0110367
Broyden mixing:
rms(total) = 0.15212E+03 rms(broyden)= 0.15212E+03
rms(prec ) = 0.15221E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5002
1.1770 1.1770 0.8371 1.0239 1.0239 0.4676 0.4676 0.6929 0.5427 0.5427
0.3196 0.3806 0.3806 0.3374 0.3374 0.2894 0.2273 0.2273 0.0161 0.0018
0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2990.77649142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -137.33419458
PAW double counting = 726553.30399685 -726012.86504426
entropy T*S EENTRO = -0.01061283
eigenvalues EBANDS = -737.39355398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 901.07113398 eV
energy without entropy = 901.08174680 energy(sigma->0) = 901.07467158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7430734E+01 (-0.9120318E+01)
number of electron 136.0000002 magnetization 2.5556731
augmentation part -8.8805623 magnetization 1.3959933
Broyden mixing:
rms(total) = 0.14427E+03 rms(broyden)= 0.14427E+03
rms(prec ) = 0.14435E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4997
1.2249 1.2249 0.8398 1.0379 1.0379 0.7397 0.4664 0.4664 0.5335 0.5335
0.4388 0.4388 0.3661 0.3661 0.2958 0.2958 0.2364 0.2806 0.0161 0.1196
0.0332 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2969.54034534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -146.62604057
PAW double counting = 777271.41538531 -776731.16390991
entropy T*S EENTRO = -0.02558725
eigenvalues EBANDS = -741.70466818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.50186825 eV
energy without entropy = 908.52745550 energy(sigma->0) = 908.51039733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2203403E+02 (-0.7865472E+01)
number of electron 136.0000001 magnetization 2.7666131
augmentation part -8.7954544 magnetization 0.8912368
Broyden mixing:
rms(total) = 0.98757E+02 rms(broyden)= 0.98757E+02
rms(prec ) = 0.98871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4840
1.2022 1.2022 0.8387 1.0461 1.0461 0.7277 0.4635 0.4635 0.5379 0.5379
0.4317 0.4317 0.3639 0.3639 0.2966 0.2966 0.2365 0.2552 0.2552 0.0161
0.0843 0.0329 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2930.88532847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -180.74144874
PAW double counting = 830435.40327808 -829891.60542643
entropy T*S EENTRO = -0.02130193
eigenvalues EBANDS = -727.76090420
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.53590252 eV
energy without entropy = 930.55720445 energy(sigma->0) = 930.54300316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1569682E+02 (-0.1449181E+01)
number of electron 136.0000001 magnetization 3.0291557
augmentation part -8.7921524 magnetization 0.9523345
Broyden mixing:
rms(total) = 0.93764E+02 rms(broyden)= 0.93764E+02
rms(prec ) = 0.93872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4732
1.2077 1.2077 0.8395 1.0449 1.0449 0.7312 0.4669 0.4669 0.5416 0.5416
0.4272 0.4272 0.2877 0.3575 0.3575 0.2963 0.2963 0.2366 0.1800 0.1800
0.1668 0.0161 0.0330 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 446.05924650
-Hartree energ DENC = -2937.81118628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -165.20733888
PAW double counting = 845788.09948417 -845244.59807008
entropy T*S EENTRO = 0.03173882
eigenvalues EBANDS = -720.42894070
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.23272125 eV
energy without entropy = 946.20098242 energy(sigma->0) = 946.22214164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
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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 = 11 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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