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 2024.09.01 15:39:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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
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
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 = 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
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.922 0.529 0.095- 19 2.33 14 2.36 3 2.43
2 0.859 0.232 0.427- 13 2.39 4 2.42 20 2.45
3 0.123 0.449 0.189- 8 2.32 7 2.36 17 2.37 1 2.43
4 0.106 0.286 0.329- 18 2.34 8 2.37 7 2.41 2 2.42
5 0.814 0.335 0.021- 10 2.33 23 2.34 7 2.36 14 2.38
6 0.955 0.422 0.526- 8 2.33 13 2.35 11 2.37 24 2.44
7 0.085 0.335 0.125- 3 2.36 5 2.36 21 2.37 4 2.41
8 0.173 0.400 0.381- 3 2.32 6 2.33 4 2.37 22 2.41
9 0.800 0.550 0.488- 27 2.32 11 2.50 24 2.55
10 0.770 0.253 0.869- 5 2.33 12 2.39 28 2.41 31 2.43
11 0.010 0.517 0.653- 25 2.33 6 2.37 16 2.46 9 2.50
12 0.018 0.210 0.761- 26 2.38 10 2.39 15 2.48
13 0.892 0.311 0.592- 6 2.35 31 2.36 2 2.39 15 2.42
14 0.850 0.447 0.943- 32 2.35 16 2.35 1 2.36 5 2.38
15 0.136 0.327 0.731- 29 2.36 16 2.39 13 2.42 12 2.48 26 2.57
16 0.098 0.438 0.818- 14 2.35 30 2.39 15 2.39 11 2.46
17 0.411 0.460 0.112- 19 2.32 30 2.36 3 2.37 23 2.41
18 0.381 0.292 0.423- 4 2.34 20 2.35 29 2.38
19 0.684 0.481 0.197- 17 2.32 1 2.33 24 2.36
20 0.659 0.318 0.345- 18 2.35 23 2.40 24 2.43 2 2.45
21 0.337 0.329 1.000- 26 2.36 7 2.37 23 2.42 30 2.43
22 0.429 0.419 0.506- 24 2.36 25 2.38 8 2.41 29 2.53
23 0.569 0.356 0.145- 5 2.34 20 2.40 17 2.41 21 2.42
24 0.694 0.438 0.400- 19 2.36 22 2.36 20 2.43 6 2.44 9 2.55
25 0.290 0.521 0.569- 35 1.78 11 2.33 22 2.38
26 0.281 0.236 0.868- 21 2.36 28 2.37 12 2.38 15 2.57
27 0.644 0.575 0.666- 33 1.59 35 1.89 9 2.32 32 2.45
28 0.528 0.222 0.740- 29 2.29 26 2.37 10 2.41
29 0.412 0.313 0.638- 28 2.29 15 2.36 18 2.38 31 2.46 22 2.53
30 0.388 0.438 0.898- 17 2.36 32 2.38 16 2.39 21 2.43
31 0.685 0.348 0.739- 13 2.36 10 2.43 29 2.46 32 2.49
32 0.643 0.471 0.789- 14 2.35 30 2.38 27 2.45 31 2.49
33 0.748 0.596 0.788- 27 1.59
34 0.662 0.684 0.536-
35 0.399 0.569 0.686- 25 1.78 27 1.89
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)
0.921947270 0.528795140 0.095129760
0.859095910 0.232180460 0.426728960
0.122624390 0.448605820 0.188948290
0.106430470 0.286280460 0.328801580
0.814221390 0.335143560 0.021012500
0.955006370 0.421986340 0.525729960
0.084574480 0.334886270 0.125170170
0.172789930 0.400477090 0.381393690
0.799769000 0.550412280 0.488027650
0.770022190 0.253201550 0.869469330
0.010451850 0.517093730 0.653444960
0.018282180 0.210441560 0.761426490
0.891767980 0.311108220 0.592271720
0.849736840 0.447407680 0.943194030
0.136314300 0.326910020 0.731080200
0.098437960 0.437701570 0.817529890
0.410730040 0.460048300 0.111576680
0.380922840 0.291528970 0.423010500
0.683559840 0.480723000 0.197005730
0.658519800 0.318378910 0.345031470
0.337324630 0.329382650 0.999898250
0.428699050 0.419204340 0.505619730
0.568927050 0.355949070 0.144542260
0.694461830 0.437532740 0.400179270
0.289775130 0.521360040 0.569436250
0.280898080 0.236393080 0.868216060
0.644306850 0.575171850 0.665991790
0.528466770 0.221954750 0.739608750
0.411904120 0.313040520 0.637674650
0.388188030 0.437575400 0.897922950
0.685098340 0.348258590 0.738740490
0.643133390 0.470728990 0.788702330
0.748064950 0.595572630 0.788018840
0.661845230 0.683793990 0.535689790
0.399161940 0.569442490 0.685667210
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= 104
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 2 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.24E-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 36
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)
0.92194727 0.52879514 0.09512976
0.85909591 0.23218046 0.42672896
0.12262439 0.44860582 0.18894829
0.10643047 0.28628046 0.32880158
0.81422139 0.33514356 0.02101250
0.95500637 0.42198634 0.52572996
0.08457448 0.33488627 0.12517017
0.17278993 0.40047709 0.38139369
0.79976900 0.55041228 0.48802765
0.77002219 0.25320155 0.86946933
0.01045185 0.51709373 0.65344496
0.01828218 0.21044156 0.76142649
0.89176798 0.31110822 0.59227172
0.84973684 0.44740768 0.94319403
0.13631430 0.32691002 0.73108020
0.09843796 0.43770157 0.81752989
0.41073004 0.46004830 0.11157668
0.38092284 0.29152897 0.42301050
0.68355984 0.48072300 0.19700573
0.65851980 0.31837891 0.34503147
0.33732463 0.32938265 0.99989825
0.42869905 0.41920434 0.50561973
0.56892705 0.35594907 0.14454226
0.69446183 0.43753274 0.40017927
0.28977513 0.52136004 0.56943625
0.28089808 0.23639308 0.86821606
0.64430685 0.57517185 0.66599179
0.52846677 0.22195475 0.73960875
0.41190412 0.31304052 0.63767465
0.38818803 0.43757540 0.89792295
0.68509834 0.34825859 0.73874049
0.64313339 0.47072899 0.78870233
0.74806495 0.59557263 0.78801884
0.66184523 0.68379399 0.53568979
0.39916194 0.56944249 0.68566721
position of ions in cartesian coordinates (Angst):
7.06497412 10.39775172 1.03094594
6.58333787 4.56538760 4.62457269
0.93968296 8.82098110 2.04768175
0.81558733 5.62916131 3.56330821
6.23945993 6.58996133 0.22771793
7.31830931 8.29755960 5.69747227
0.64810270 6.58490222 1.35650168
1.32410651 7.87462107 4.13326258
6.12870982 10.82281170 5.28888253
5.90075704 4.97872740 9.42266519
0.08009357 10.16766572 7.08155293
0.14009817 4.13793344 8.25177684
6.83370721 6.11735204 6.41860262
6.51161838 8.79742195 10.22163893
1.04459011 6.42806441 7.92290621
0.75433993 8.60656974 8.85978398
3.14746537 9.04597573 1.20918549
2.91904982 5.73236329 4.58427477
5.23818741 9.45250442 2.13500232
5.04630308 6.26031635 3.73919575
2.58495237 6.47668399 10.83615731
3.28516369 8.24285686 5.47953248
4.35974488 6.99906216 1.56644205
5.32173045 8.60325002 4.33684680
2.22057580 10.25155460 6.17112869
2.15255008 4.64822077 9.40908318
4.93738782 11.30966160 7.21752619
4.04969371 4.36431844 8.01533232
3.15646246 6.15534705 6.91064598
2.97472369 8.60408885 9.73102447
5.24997709 6.84784348 8.00592276
4.92839548 9.25599120 8.54737221
5.73249652 11.71080418 8.53996505
5.07178618 13.44550960 5.80540953
3.05881786 11.19700463 7.43075383
--------------------------------------------------------------------------------------------------------
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 655265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 4136 (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 : 1664
total energy-change (2. order) : 0.6034752E+03 (-0.3893378E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12501.79088473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.58744080
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01255992
eigenvalues EBANDS = -178.93443721
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.47519912 eV
energy without entropy = 603.48775904 energy(sigma->0) = 603.47938576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.6917624E+03 (-0.6553387E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12501.79088473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.58744080
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01784635
eigenvalues EBANDS = -870.72725790
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.28721530 eV
energy without entropy = -88.30506165 energy(sigma->0) = -88.29316408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.7467231E+02 (-0.7268183E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12501.79088473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.58744080
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00503630
eigenvalues EBANDS = -945.37668278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.95952284 eV
energy without entropy = -162.95448653 energy(sigma->0) = -162.95784407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3112973E+01 (-0.3087710E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12501.79088473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.58744080
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00723616
eigenvalues EBANDS = -948.48745566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.07249557 eV
energy without entropy = -166.06525941 energy(sigma->0) = -166.07008352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1534510E+00 (-0.1533717E+00)
number of electron 136.0000026 magnetization 30.4922885
augmentation part -6.9792795 magnetization 25.8978147
Broyden mixing:
rms(total) = 0.24451E+01 rms(broyden)= 0.24449E+01
rms(prec ) = 0.25546E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12501.79088473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.58744080
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00738727
eigenvalues EBANDS = -948.64075558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.22594660 eV
energy without entropy = -166.21855933 energy(sigma->0) = -166.22348417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2195119E+02 (-0.5639368E+01)
number of electron 136.0000022 magnetization 25.3642754
augmentation part -7.0573752 magnetization 20.7251845
Broyden mixing:
rms(total) = 0.15335E+01 rms(broyden)= 0.15334E+01
rms(prec ) = 0.15842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12591.29749495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.82164261
PAW double counting = 6060.75686856 -5501.04798896
entropy T*S EENTRO = -0.01051549
eigenvalues EBANDS = -852.28422503
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.27475721 eV
energy without entropy = -144.26424172 energy(sigma->0) = -144.27125205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4062257E+01 (-0.1536448E+01)
number of electron 136.0000020 magnetization 21.0511107
augmentation part -7.1332796 magnetization 16.5235228
Broyden mixing:
rms(total) = 0.10189E+01 rms(broyden)= 0.10188E+01
rms(prec ) = 0.10440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
1.5801 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12654.09706469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.34939061
PAW double counting = 9434.88461144 -8876.19951911
entropy T*S EENTRO = -0.02047293
eigenvalues EBANDS = -789.86090511
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.21249974 eV
energy without entropy = -140.19202681 energy(sigma->0) = -140.20567543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.9996345E+00 (-0.3000450E+00)
number of electron 136.0000021 magnetization 16.7328341
augmentation part -7.0656137 magnetization 12.3921588
Broyden mixing:
rms(total) = 0.69044E+00 rms(broyden)= 0.69042E+00
rms(prec ) = 0.70069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
2.2828 1.0553 0.6035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12687.46990535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.02615057
PAW double counting = 11505.00878255 -10946.71001951
entropy T*S EENTRO = -0.02328713
eigenvalues EBANDS = -757.42179547
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21213421 eV
energy without entropy = -141.18884708 energy(sigma->0) = -141.20437184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4309094E+01 (-0.2055871E+00)
number of electron 136.0000023 magnetization 13.8987742
augmentation part -6.9813468 magnetization 10.3172952
Broyden mixing:
rms(total) = 0.52807E+00 rms(broyden)= 0.52804E+00
rms(prec ) = 0.53789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
2.5071 0.9039 0.9039 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12717.74047663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.43722682
PAW double counting = 12693.94026382 -12135.81276162
entropy T*S EENTRO = -0.02881459
eigenvalues EBANDS = -729.87245330
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.52122787 eV
energy without entropy = -145.49241328 energy(sigma->0) = -145.51162301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.4206438E+01 (-0.1438700E+00)
number of electron 136.0000022 magnetization 8.2457118
augmentation part -6.9908113 magnetization 5.2315927
Broyden mixing:
rms(total) = 0.41784E+00 rms(broyden)= 0.41783E+00
rms(prec ) = 0.42178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
3.2779 1.3996 1.1892 0.7445 0.5993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12736.37673164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.24756490
PAW double counting = 13051.58621283 -12493.55835126
entropy T*S EENTRO = -0.02116613
eigenvalues EBANDS = -713.54030610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.72766593 eV
energy without entropy = -149.70649980 energy(sigma->0) = -149.72061055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.9608430E+01 (-0.6963528E+00)
number of electron 136.0000021 magnetization 5.1499398
augmentation part -7.0065424 magnetization 2.9668467
Broyden mixing:
rms(total) = 0.30764E+00 rms(broyden)= 0.30759E+00
rms(prec ) = 0.32478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
4.1478 2.1000 0.8865 0.8865 0.7703 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12755.23070998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.58812590
PAW double counting = 13129.66474342 -12571.45626661
entropy T*S EENTRO = 0.02526388
eigenvalues EBANDS = -699.18124233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.33609625 eV
energy without entropy = -159.36136013 energy(sigma->0) = -159.34451754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.5994710E+01 (-0.5254021E+00)
number of electron 136.0000021 magnetization 3.7551609
augmentation part -6.9685329 magnetization 1.7823686
Broyden mixing:
rms(total) = 0.15244E+00 rms(broyden)= 0.15240E+00
rms(prec ) = 0.16809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
5.3808 2.5045 0.9884 0.9884 0.8503 0.6008 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12748.17329210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.81309311
PAW double counting = 12596.41102094 -12037.89924226
entropy T*S EENTRO = 0.03787740
eigenvalues EBANDS = -708.32431810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.33080597 eV
energy without entropy = -165.36868337 energy(sigma->0) = -165.34343177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2568077E+01 (-0.2699706E+00)
number of electron 136.0000022 magnetization 3.2631218
augmentation part -6.9310912 magnetization 1.6254259
Broyden mixing:
rms(total) = 0.13600E+00 rms(broyden)= 0.13595E+00
rms(prec ) = 0.15926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
5.9197 2.5697 0.8813 0.8813 0.9942 0.9942 0.6040 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12738.86852342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.62973700
PAW double counting = 12312.18425423 -11753.54216012
entropy T*S EENTRO = 0.01155772
eigenvalues EBANDS = -718.48451605
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.89888337 eV
energy without entropy = -167.91044109 energy(sigma->0) = -167.90273594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.5831280E+00 (-0.4007607E-01)
number of electron 136.0000022 magnetization 3.0299313
augmentation part -6.9349314 magnetization 1.7158367
Broyden mixing:
rms(total) = 0.11683E+00 rms(broyden)= 0.11682E+00
rms(prec ) = 0.14254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
5.9982 2.5759 0.8317 0.8317 1.0177 1.0177 0.5918 0.5777 0.5777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12732.41385978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.07818322
PAW double counting = 12292.57701397 -11733.92857345
entropy T*S EENTRO = -0.00071935
eigenvalues EBANDS = -725.06793086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.48201141 eV
energy without entropy = -168.48129206 energy(sigma->0) = -168.48177162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2107386E+00 (-0.1501682E-01)
number of electron 136.0000022 magnetization 3.0646798
augmentation part -6.9465765 magnetization 1.9760507
Broyden mixing:
rms(total) = 0.12076E+00 rms(broyden)= 0.12075E+00
rms(prec ) = 0.15103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
6.0741 2.5586 1.2616 0.9007 0.9007 0.9807 0.6536 0.6536 0.6000 0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12728.37852677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25894850
PAW double counting = 12295.60135256 -11736.94891562
entropy T*S EENTRO = -0.00298268
eigenvalues EBANDS = -729.13497026
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.69275001 eV
energy without entropy = -168.68976733 energy(sigma->0) = -168.69175578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1500428E+00 (-0.1654782E+00)
number of electron 136.0000021 magnetization 2.5007270
augmentation part -6.9571125 magnetization 0.9881360
Broyden mixing:
rms(total) = 0.81761E-01 rms(broyden)= 0.81738E-01
rms(prec ) = 0.98215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
6.3993 2.7033 1.0339 1.6533 0.9148 0.9148 0.9905 0.7506 0.7506 0.5908
0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12731.23281939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.15811292
PAW double counting = 12335.70983771 -11777.07458939
entropy T*S EENTRO = 0.00362987
eigenvalues EBANDS = -726.22089438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.54270723 eV
energy without entropy = -168.54633710 energy(sigma->0) = -168.54391718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4021200E+00 (-0.7224575E-01)
number of electron 136.0000021 magnetization 2.1224563
augmentation part -6.9694230 magnetization 0.6755831
Broyden mixing:
rms(total) = 0.58581E-01 rms(broyden)= 0.58569E-01
rms(prec ) = 0.67790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
6.8159 2.7925 1.9244 1.0178 0.8959 0.8959 0.9050 0.9050 0.7396 0.7396
0.5913 0.5913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12720.45307993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80303828
PAW double counting = 12265.21476624 -11706.56689518
entropy T*S EENTRO = -0.00314334
eigenvalues EBANDS = -736.76367797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.94482719 eV
energy without entropy = -168.94168385 energy(sigma->0) = -168.94377941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2842920E+00 (-0.1036302E+00)
number of electron 136.0000022 magnetization 1.8285618
augmentation part -6.9708788 magnetization 0.4298938
Broyden mixing:
rms(total) = 0.41113E-01 rms(broyden)= 0.41099E-01
rms(prec ) = 0.49362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
7.0896 2.7939 2.1193 1.0353 1.1910 1.1910 0.9182 0.9182 0.7508 0.7508
0.6429 0.5999 0.5711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12717.11505831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.16752350
PAW double counting = 12269.16832444 -11710.53252099
entropy T*S EENTRO = -0.00516147
eigenvalues EBANDS = -740.00742066
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.22911922 eV
energy without entropy = -169.22395775 energy(sigma->0) = -169.22739873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1560326E+00 (-0.8019488E-01)
number of electron 136.0000022 magnetization 1.6797885
augmentation part -6.9696520 magnetization 0.3426187
Broyden mixing:
rms(total) = 0.30792E-01 rms(broyden)= 0.30780E-01
rms(prec ) = 0.37015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
7.2993 2.4743 2.4743 1.0561 1.4803 1.4803 0.9121 0.9121 0.8110 0.6444
0.6444 0.6659 0.6154 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12713.61206575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.18411205
PAW double counting = 12250.54460877 -11691.90094976
entropy T*S EENTRO = -0.00578727
eigenvalues EBANDS = -743.34502185
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.07308664 eV
energy without entropy = -169.06729937 energy(sigma->0) = -169.07115755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1617563E+00 (-0.1761372E-01)
number of electron 136.0000022 magnetization 1.5789349
augmentation part -6.9697457 magnetization 0.2878131
Broyden mixing:
rms(total) = 0.27572E-01 rms(broyden)= 0.27566E-01
rms(prec ) = 0.33064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6111
7.4352 2.6793 2.6793 2.1769 1.0630 1.2422 0.9109 0.9109 0.9402 0.7641
0.7641 0.7663 0.6520 0.6067 0.5749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12711.74785247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.11880435
PAW double counting = 12239.67120213 -11681.04557637
entropy T*S EENTRO = -0.00586086
eigenvalues EBANDS = -745.09467972
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91133036 eV
energy without entropy = -168.90546950 energy(sigma->0) = -168.90937674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4353285E+00 (-0.1580035E-01)
number of electron 136.0000022 magnetization 1.5658035
augmentation part -6.9708437 magnetization 0.3132437
Broyden mixing:
rms(total) = 0.32632E-01 rms(broyden)= 0.32628E-01
rms(prec ) = 0.38140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
7.4933 3.0794 3.0794 2.4210 1.0667 1.3181 1.3181 0.9138 0.9138 0.8027
0.8027 0.8135 0.6454 0.6454 0.6000 0.6000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12710.25132679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81583756
PAW double counting = 12234.82854090 -11676.20502074
entropy T*S EENTRO = -0.00554872
eigenvalues EBANDS = -746.45705021
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.47600185 eV
energy without entropy = -168.47045312 energy(sigma->0) = -168.47415227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1166721E+01 (-0.1995302E-01)
number of electron 136.0000022 magnetization 1.5453510
augmentation part -6.9715049 magnetization 0.2825876
Broyden mixing:
rms(total) = 0.55795E-01 rms(broyden)= 0.55793E-01
rms(prec ) = 0.64355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
7.4521 3.1050 3.1050 2.4550 1.0674 1.3203 1.3203 0.9137 0.9137 0.8130
0.8130 0.8213 0.6416 0.6416 0.6025 0.6025 0.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12711.03419654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.79182143
PAW double counting = 12242.77571497 -11684.13609355
entropy T*S EENTRO = -0.00500123
eigenvalues EBANDS = -745.54812464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.30928113 eV
energy without entropy = -167.30427991 energy(sigma->0) = -167.30761406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1978331E+00 (-0.1631951E-02)
number of electron 136.0000022 magnetization 1.5454899
augmentation part -6.9704914 magnetization 0.2971883
Broyden mixing:
rms(total) = 0.52412E-01 rms(broyden)= 0.52410E-01
rms(prec ) = 0.60725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
7.4579 3.1305 3.1305 2.4220 1.0673 1.3327 1.3327 0.9134 0.9134 0.8178
0.8178 0.8215 0.6493 0.6493 0.6013 0.6013 0.2675 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12710.53081446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.97219249
PAW double counting = 12240.57276469 -11681.93831937
entropy T*S EENTRO = -0.00522052
eigenvalues EBANDS = -746.06357339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.50711426 eV
energy without entropy = -167.50189374 energy(sigma->0) = -167.50537409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.5290085E-02 (-0.6635767E-04)
number of electron 136.0000022 magnetization 1.5433050
augmentation part -6.9705416 magnetization 0.2951290
Broyden mixing:
rms(total) = 0.52323E-01 rms(broyden)= 0.52323E-01
rms(prec ) = 0.60606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
7.4525 3.1280 3.1280 2.4505 1.0673 1.3897 1.2854 0.9132 0.9132 0.8157
0.8157 0.8284 0.6494 0.6494 0.6009 0.6009 0.2344 0.2420 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12710.52134640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.97692791
PAW double counting = 12240.08138940 -11681.44743882
entropy T*S EENTRO = -0.00523562
eigenvalues EBANDS = -746.07308627
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.51240435 eV
energy without entropy = -167.50716872 energy(sigma->0) = -167.51065914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2494989E-01 (-0.2790158E-05)
number of electron 136.0000022 magnetization 1.5455910
augmentation part -6.9705190 magnetization 0.2986484
Broyden mixing:
rms(total) = 0.51827E-01 rms(broyden)= 0.51827E-01
rms(prec ) = 0.60084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
7.4531 3.1289 3.1289 2.4465 1.0674 1.4005 1.2783 0.9132 0.9132 0.8170
0.8170 0.8270 0.6497 0.6497 0.6009 0.6009 0.2035 0.2035 0.2525 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12710.47073722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.00102600
PAW double counting = 12240.49377229 -11681.86111725
entropy T*S EENTRO = -0.00523486
eigenvalues EBANDS = -746.12325246
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.53735423 eV
energy without entropy = -167.53211938 energy(sigma->0) = -167.53560928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3550858E-01 (-0.9428714E-04)
number of electron 136.0000022 magnetization 1.5379645
augmentation part -6.9705128 magnetization 0.2897091
Broyden mixing:
rms(total) = 0.53005E-01 rms(broyden)= 0.53005E-01
rms(prec ) = 0.61685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
7.4411 3.1128 3.1128 2.4658 1.0690 1.4417 0.6480 0.6480 1.2585 0.9129
0.9129 0.8125 0.8125 0.8293 0.6492 0.6492 0.6001 0.6001 0.4539 0.4539
0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12710.52935224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.97590323
PAW double counting = 12241.42134793 -11682.78926883
entropy T*S EENTRO = -0.00516584
eigenvalues EBANDS = -746.05374472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.50184566 eV
energy without entropy = -167.49667982 energy(sigma->0) = -167.50012371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6262834E-01 (-0.8573946E-04)
number of electron 136.0000022 magnetization 1.2941253
augmentation part -6.9704410 magnetization 0.0503839
Broyden mixing:
rms(total) = 0.51416E-01 rms(broyden)= 0.51416E-01
rms(prec ) = 0.59783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
7.7590 3.4471 3.4471 2.0888 2.3008 1.0754 0.9023 0.9023 1.4387 1.2939
0.9130 0.9130 0.9466 0.9466 0.8666 0.7200 0.7200 0.6239 0.6239 0.5948
0.5948 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12710.36005626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.03036056
PAW double counting = 12241.33405944 -11682.70273889
entropy T*S EENTRO = -0.00523883
eigenvalues EBANDS = -746.23038016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.56447399 eV
energy without entropy = -167.55923516 energy(sigma->0) = -167.56272772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1164745E+01 (-0.9870458E-02)
number of electron 136.0000022 magnetization 1.1385712
augmentation part -6.9720227 magnetization 0.0247333
Broyden mixing:
rms(total) = 0.34948E-01 rms(broyden)= 0.34944E-01
rms(prec ) = 0.36763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
8.0672 2.6126 3.6775 3.6775 1.0749 2.1977 0.9387 0.9387 1.5373 0.9126
0.9126 1.1589 1.1589 0.9025 0.9025 0.7352 0.7352 0.5823 0.5823 0.6245
0.6170 0.5762 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12705.91453988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08888023
PAW double counting = 12252.81417856 -11694.20699096
entropy T*S EENTRO = -0.00634730
eigenvalues EBANDS = -750.75687997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.72921852 eV
energy without entropy = -168.72287122 energy(sigma->0) = -168.72710275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7479416E+00 (-0.1552902E-01)
number of electron 136.0000022 magnetization 1.1111071
augmentation part -6.9736920 magnetization 0.1010763
Broyden mixing:
rms(total) = 0.41939E-01 rms(broyden)= 0.41937E-01
rms(prec ) = 0.42890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
8.1884 2.7228 3.6576 3.6576 2.3177 1.0748 0.9533 0.9533 1.4968 1.3014
0.9119 0.9119 0.9050 0.9050 0.9583 0.6664 0.6664 0.6975 0.6975 0.6360
0.6067 0.5651 0.5651 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12703.34118935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.73589700
PAW double counting = 12263.74538305 -11705.15161936
entropy T*S EENTRO = -0.00723924
eigenvalues EBANDS = -753.41683947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.47716009 eV
energy without entropy = -169.46992086 energy(sigma->0) = -169.47474701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1043954E+00 (-0.3143462E-02)
number of electron 136.0000022 magnetization 1.1112969
augmentation part -6.9744336 magnetization 0.1320857
Broyden mixing:
rms(total) = 0.47725E-01 rms(broyden)= 0.47724E-01
rms(prec ) = 0.48827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
8.2040 2.7240 3.6267 3.6267 2.3513 1.0748 0.9634 0.9634 1.5104 1.2457
0.9133 0.9133 1.0004 0.8809 0.8809 0.6036 0.6036 0.6956 0.6956 0.6450
0.5925 0.5925 0.5531 0.5531 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9207.34245358
-Hartree energ DENC = -12702.81905084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.82319413
PAW double counting = 12260.34893975 -11701.75603496
entropy T*S EENTRO = -0.00762010
eigenvalues EBANDS = -753.95483649
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.58155550 eV
energy without entropy = -169.57393540 energy(sigma->0) = -169.57901547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------