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 16:08:17
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 0.908 0.582 0.388-
2 0.876 0.402 0.002- 25 1.43
3 0.039 0.236 0.268- 27 1.57 19 2.34
4 0.277 0.287 0.056-
5 0.591 0.157 0.960- 11 2.34
6 0.509 0.708 0.409-
7 0.904 0.144 0.106- 20 1.76 19 2.42
8 0.757 0.670 0.189-
9 0.322 0.581 0.146- 22 1.87
10 0.031 0.902 0.609- 34 0.84 32 2.17 13 2.43
11 0.399 0.077 0.046- 5 2.34
12 0.612 0.505 0.027- 22 2.60
13 0.036 0.876 0.390- 10 2.43 21 2.57
14 0.669 0.080 0.623- 29 2.22
15 0.274 0.250 0.546- 26 2.37
16 0.860 0.014 0.379- 20 2.32
17 0.565 0.563 0.564-
18 0.784 0.339 0.534-
19 0.860 0.266 0.103- 25 1.93 3 2.34 7 2.42
20 0.901 0.067 0.190- 7 1.76 16 2.32
21 0.345 0.829 0.423- 13 2.57
22 0.371 0.491 0.193- 9 1.87 12 2.60
23 0.893 0.195 0.834- 26 2.41
24 0.526 0.610 0.870-
25 0.767 0.355 0.068- 2 1.43 19 1.93
26 0.163 0.236 0.749- 15 2.37 23 2.41
27 0.922 0.215 0.380- 3 1.57
28 0.913 0.653 0.874-
29 0.430 0.123 0.539- 14 2.22
30 0.324 0.375 0.788- 31 1.61
31 0.499 0.352 0.717- 30 1.61
32 0.979 0.952 0.784- 10 2.17
33 0.468 0.763 0.830-
34 0.133 0.894 0.585- 10 0.84
35 0.234 0.704 0.343-
-----------------------------------------------------------------------------
| |
| 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)
0.907819260 0.581609380 0.387679220
0.875565120 0.402436200 0.002384020
0.039389230 0.235546880 0.267875660
0.277328570 0.286889340 0.055896670
0.590541440 0.157315310 0.959641120
0.509163440 0.708396660 0.409053930
0.903680490 0.144150810 0.105949510
0.757269880 0.669618410 0.189068930
0.321748870 0.580848150 0.145758100
0.030752160 0.902105460 0.609443190
0.399411310 0.077440140 0.046114230
0.612035260 0.504883670 0.027160700
0.035782150 0.875861680 0.389916780
0.669467620 0.080269630 0.623211680
0.274229370 0.250141990 0.546406940
0.859890810 0.014303570 0.378866020
0.565390240 0.562808270 0.564243860
0.784471400 0.338668450 0.533924210
0.859759030 0.265899190 0.102565400
0.901015370 0.067207440 0.189623930
0.344985760 0.829379700 0.423219980
0.370625970 0.491463830 0.193329000
0.892735120 0.194583160 0.833835430
0.525885270 0.610423260 0.869748140
0.767158230 0.355323840 0.068268570
0.162823440 0.235853190 0.748956710
0.921949440 0.215321670 0.380422110
0.912573670 0.652869650 0.873818560
0.429937920 0.122855350 0.538795320
0.324407240 0.374746110 0.787672920
0.498872450 0.351843900 0.716521590
0.978846410 0.951622370 0.784394390
0.467619970 0.762807900 0.829990810
0.133064110 0.894334480 0.585264410
0.234208330 0.704249320 0.343267360
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)
0.90781926 0.58160938 0.38767922
0.87556512 0.40243620 0.00238402
0.03938923 0.23554688 0.26787566
0.27732857 0.28688934 0.05589667
0.59054144 0.15731531 0.95964112
0.50916344 0.70839666 0.40905393
0.90368049 0.14415081 0.10594951
0.75726988 0.66961841 0.18906893
0.32174887 0.58084815 0.14575810
0.03075216 0.90210546 0.60944319
0.39941131 0.07744014 0.04611423
0.61203526 0.50488367 0.02716070
0.03578215 0.87586168 0.38991678
0.66946762 0.08026963 0.62321168
0.27422937 0.25014199 0.54640694
0.85989081 0.01430357 0.37886602
0.56539024 0.56280827 0.56424386
0.78447140 0.33866845 0.53392421
0.85975903 0.26589919 0.10256540
0.90101537 0.06720744 0.18962393
0.34498576 0.82937970 0.42321998
0.37062597 0.49146383 0.19332900
0.89273512 0.19458316 0.83383543
0.52588527 0.61042326 0.86974814
0.76715823 0.35532384 0.06826857
0.16282344 0.23585319 0.74895671
0.92194944 0.21532167 0.38042211
0.91257367 0.65286965 0.87381856
0.42993792 0.12285535 0.53879532
0.32440724 0.37474611 0.78767292
0.49887245 0.35184390 0.71652159
0.97884641 0.95162237 0.78439439
0.46761997 0.76280790 0.82999081
0.13306411 0.89433448 0.58526441
0.23420833 0.70424932 0.34326736
position of ions in cartesian coordinates (Angst):
6.95670977 11.43624340 4.20138050
6.70954307 7.91314324 0.02583624
0.30184361 4.63158186 2.90303818
2.12519656 5.64113378 0.60576675
4.52537811 3.09330667 10.39988032
3.90177036 13.92927437 4.43302379
6.92499396 2.83445179 1.14820239
5.80303482 13.16677376 2.04898915
2.46559377 11.42127526 1.57961843
0.23565688 17.73818987 6.60469431
3.06072881 1.52271322 0.49975190
4.69008740 9.92757809 0.29434757
0.27420219 17.22215580 4.22562952
5.13019732 1.57834976 6.75390701
2.10144709 4.91856696 5.92155407
6.58942927 0.28125253 4.10586956
4.33264195 11.06655529 6.11485741
6.01148279 6.65927160 5.78627548
6.58841942 5.22840236 1.11152791
6.90457088 1.32150661 2.05500383
2.64366038 16.30817598 4.58654496
2.84014387 9.66370244 2.09515664
6.84111850 3.82610813 9.03649135
4.02991141 12.00281360 9.42568673
5.87881023 6.98676820 0.73984424
1.24773230 4.63760486 8.11663860
7.06499075 4.23389153 4.12273332
6.99314329 12.83744121 9.46979893
3.29465727 2.41571703 5.83906497
2.48596512 7.36867024 8.53621623
3.82290947 6.91834179 7.76513077
7.50099792 18.71184582 8.50068595
3.58341859 14.99916802 8.99482621
1.01968358 17.58538831 6.34266258
1.79476185 13.84772480 3.72007763
--------------------------------------------------------------------------------------------------------
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 186676. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. 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 1362
Maximum index for augmentation-charges 1053 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.5053234E+03 (-0.3793185E+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 = -1711.58973251
-Hartree energ DENC = -1669.34945189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.78397224
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00040811
eigenvalues EBANDS = -160.20943651
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.32338906 eV
energy without entropy = 505.32379716 energy(sigma->0) = 505.32352509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5333368E+03 (-0.5134943E+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 = -1711.58973251
-Hartree energ DENC = -1669.34945189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.78397224
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00521741
eigenvalues EBANDS = -693.54147646
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.01346020 eV
energy without entropy = -28.00824279 energy(sigma->0) = -28.01172107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7203358E+02 (-0.6956293E+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 = -1711.58973251
-Hartree energ DENC = -1669.34945189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.78397224
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02225504
eigenvalues EBANDS = -765.60253386
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04704516 eV
energy without entropy = -100.06930019 energy(sigma->0) = -100.05446350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4792612E+01 (-0.4731246E+01)
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 = -1711.58973251
-Hartree energ DENC = -1669.34945189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.78397224
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04290013
eigenvalues EBANDS = -770.41579082
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.83965703 eV
energy without entropy = -104.88255715 energy(sigma->0) = -104.85395707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1685615E+00 (-0.1676780E+00)
number of electron 136.0000005 magnetization 0.0933916
augmentation part -7.9790840 magnetization 0.0792417
Broyden mixing:
rms(total) = 0.26649E+01 rms(broyden)= 0.26643E+01
rms(prec ) = 0.32412E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1669.34945189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.78397224
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04374912
eigenvalues EBANDS = -770.58520136
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.00821857 eV
energy without entropy = -105.05196769 energy(sigma->0) = -105.02280161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.4039111E+01 (-0.1942145E+02)
number of electron 136.0000014 magnetization 0.0877022
augmentation part -8.7809673 magnetization 0.0982658
Broyden mixing:
rms(total) = 0.34202E+01 rms(broyden)= 0.34189E+01
rms(prec ) = 0.46015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4020
0.4020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1797.47662174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.43338753
PAW double counting = 5045.70016323 -4487.31330057
entropy T*S EENTRO = -0.02948912
eigenvalues EBANDS = -641.91452717
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.96910771 eV
energy without entropy = -100.93961859 energy(sigma->0) = -100.95927801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1775148E+02 (-0.8117006E+01)
number of electron 136.0000007 magnetization 0.0787621
augmentation part -7.6535056 magnetization 0.0430547
Broyden mixing:
rms(total) = 0.14493E+01 rms(broyden)= 0.14475E+01
rms(prec ) = 0.19294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
1.1758 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1748.15230023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.05869299
PAW double counting = 5569.82198958 -5011.29993706
entropy T*S EENTRO = 0.04519050
eigenvalues EBANDS = -672.07193097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.21762599 eV
energy without entropy = -83.26281648 energy(sigma->0) = -83.23268949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.3190768E+01 (-0.2771162E+01)
number of electron 136.0000006 magnetization 0.0716010
augmentation part -7.7198108 magnetization 0.0730346
Broyden mixing:
rms(total) = 0.10784E+01 rms(broyden)= 0.10783E+01
rms(prec ) = 0.14045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
1.5125 0.3268 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1758.66746556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.72478229
PAW double counting = 6979.83860525 -6421.69257587
entropy T*S EENTRO = -0.00107233
eigenvalues EBANDS = -659.27762210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.02685772 eV
energy without entropy = -80.02578539 energy(sigma->0) = -80.02650028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7637083E+00 (-0.1356392E+01)
number of electron 136.0000014 magnetization 0.0668888
augmentation part -8.8961608 magnetization 0.0423329
Broyden mixing:
rms(total) = 0.25212E+01 rms(broyden)= 0.25195E+01
rms(prec ) = 0.32663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6803
1.6223 0.6975 0.2655 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1770.74172931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.80154758
PAW double counting = 7735.17433713 -7177.30798134
entropy T*S EENTRO = -0.01852895
eigenvalues EBANDS = -648.59317118
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.79056604 eV
energy without entropy = -80.77203709 energy(sigma->0) = -80.78438972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1841883E+01 (-0.1346064E+01)
number of electron 136.0000005 magnetization 0.0606334
augmentation part -7.8011179 magnetization 0.0259428
Broyden mixing:
rms(total) = 0.72753E+00 rms(broyden)= 0.72388E+00
rms(prec ) = 0.10775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
1.7784 0.8121 0.5132 0.2676 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1774.34890152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.87911179
PAW double counting = 8288.67690291 -7730.89612580
entropy T*S EENTRO = -0.00318660
eigenvalues EBANDS = -642.99631553
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.94868313 eV
energy without entropy = -78.94549653 energy(sigma->0) = -78.94762093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1042751E+01 (-0.4402351E+00)
number of electron 136.0000005 magnetization 0.0546657
augmentation part -7.9080495 magnetization 0.0413222
Broyden mixing:
rms(total) = 0.44709E+00 rms(broyden)= 0.44619E+00
rms(prec ) = 0.57917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
1.8349 0.9511 0.6379 0.3069 0.2746 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1776.45916320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.35778964
PAW double counting = 8938.04649997 -8380.44412227
entropy T*S EENTRO = 0.06203965
eigenvalues EBANDS = -640.25145170
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.90593201 eV
energy without entropy = -77.96797166 energy(sigma->0) = -77.92661189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4364682E-01 (-0.1343675E+00)
number of electron 136.0000016 magnetization 0.0511816
augmentation part -8.4413548 magnetization 0.0358610
Broyden mixing:
rms(total) = 0.11511E+01 rms(broyden)= 0.11482E+01
rms(prec ) = 0.13863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
1.7966 1.1216 0.6896 0.3637 0.2953 0.2601 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1780.20228500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.13298129
PAW double counting = 9157.47120456 -8599.94264034
entropy T*S EENTRO = -0.02789437
eigenvalues EBANDS = -636.52574393
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.86228519 eV
energy without entropy = -77.83439082 energy(sigma->0) = -77.85298706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1382573E+00 (-0.3533513E+00)
number of electron 136.0000005 magnetization 0.0444253
augmentation part -7.9183313 magnetization 0.0297103
Broyden mixing:
rms(total) = 0.42972E+00 rms(broyden)= 0.42381E+00
rms(prec ) = 0.53159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
1.6121 1.6121 0.9714 0.5669 0.3757 0.2534 0.2534 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1778.52534007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.20781076
PAW double counting = 9179.17427065 -8621.62748242
entropy T*S EENTRO = 0.05384620
eigenvalues EBANDS = -638.08956662
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.72402785 eV
energy without entropy = -77.77787405 energy(sigma->0) = -77.74197658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.4565201E-01 (-0.1295476E-01)
number of electron 136.0000006 magnetization 0.0322453
augmentation part -8.0157865 magnetization 0.1003878
Broyden mixing:
rms(total) = 0.17468E+00 rms(broyden)= 0.17440E+00
rms(prec ) = 0.20427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
1.6100 1.6100 0.9730 0.5708 0.3752 0.2515 0.2515 0.1187 0.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1779.34628983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.17953365
PAW double counting = 9162.31894193 -8604.79212867
entropy T*S EENTRO = 0.01544672
eigenvalues EBANDS = -637.19286752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.67837584 eV
energy without entropy = -77.69382256 energy(sigma->0) = -77.68352474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2136307E-01 (-0.9593488E-02)
number of electron 136.0000009 magnetization 0.0423689
augmentation part -8.0320187 magnetization 0.3966239
Broyden mixing:
rms(total) = 0.29747E+00 rms(broyden)= 0.29602E+00
rms(prec ) = 0.30555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
1.7040 1.7040 0.9145 0.5899 0.4394 0.4176 0.2651 0.2651 0.1187 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1779.46375122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.16276569
PAW double counting = 9158.69679975 -8601.17707993
entropy T*S EENTRO = 0.01814813
eigenvalues EBANDS = -637.10914512
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.69973890 eV
energy without entropy = -77.71788703 energy(sigma->0) = -77.70578828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2047184E-01 (-0.9867322E-02)
number of electron 136.0000006 magnetization 0.0480355
augmentation part -7.9611624 magnetization 0.1000361
Broyden mixing:
rms(total) = 0.30910E+00 rms(broyden)= 0.30834E+00
rms(prec ) = 0.37725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
1.7880 1.7880 1.0061 0.6607 0.6607 0.4723 0.3882 0.2598 0.2598 0.1187
0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1779.27078016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.16138341
PAW double counting = 9161.40693165 -8603.88599298
entropy T*S EENTRO = 0.03181716
eigenvalues EBANDS = -637.29791450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.67926706 eV
energy without entropy = -77.71108422 energy(sigma->0) = -77.68987278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4843967E-02 (-0.8018607E-02)
number of electron 136.0000007 magnetization 0.0473894
augmentation part -8.0594665 magnetization -0.0990522
Broyden mixing:
rms(total) = 0.11098E+00 rms(broyden)= 0.10810E+00
rms(prec ) = 0.11016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6798
1.8592 1.8592 1.0913 0.7108 0.7108 0.4755 0.3854 0.2602 0.2602 0.1187
0.2414 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1780.13054161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.11850557
PAW double counting = 9137.14805527 -8579.64770268
entropy T*S EENTRO = 0.00006663
eigenvalues EBANDS = -636.43353826
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.68411103 eV
energy without entropy = -77.68417766 energy(sigma->0) = -77.68413324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.9345104E-02 (-0.1356070E-02)
number of electron 136.0000008 magnetization 0.0449757
augmentation part -8.0523336 magnetization -0.0996763
Broyden mixing:
rms(total) = 0.93485E-01 rms(broyden)= 0.93058E-01
rms(prec ) = 0.99350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
1.8550 1.8550 1.0826 0.7151 0.7151 0.4784 0.3844 0.2602 0.2602 0.1187
0.2318 0.1381 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1711.58973251
-Hartree energ DENC = -1780.09446738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.11631853
PAW double counting = 9138.09556450 -8580.59492188
entropy T*S EENTRO = 0.00092718
eigenvalues EBANDS = -636.46360501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.67476593 eV
energy without entropy = -77.67569311 energy(sigma->0) = -77.67507499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------