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 2024.08.28 21:06:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1
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 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 C 08Apr2002
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.315 0.481 0.564- 17 1.44 2 1.54 6 1.92 8 2.06 4 2.07 3 2.16
2 0.347 0.627 0.538- 6 1.53 1 1.54
3 0.397 0.530 0.749- 1 2.16
4 0.293 0.351 0.723- 8 1.42 1 2.07
5 0.208 0.557 0.781-
6 0.219 0.632 0.538- 2 1.53 1 1.92
7 0.703 0.513 0.812-
8 0.317 0.279 0.605- 16 1.10 18 1.13 17 1.14 4 1.42 1 2.06
9 0.228 0.652 0.982-
10 0.139 0.474 0.527-
11 0.149 0.740 0.652-
12 0.242 0.701 0.386-
13 0.487 0.353 0.891-
14 0.599 0.516 0.901-
15 0.488 0.603 0.978-
16 0.256 0.197 0.608- 8 1.10
17 0.305 0.346 0.514- 8 1.14 1 1.44
18 0.408 0.251 0.618- 8 1.13
19 0.357 0.620 0.108-
20 0.214 0.889 0.956-
21 0.094 0.535 0.082-
22 0.729 0.674 0.782-
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.2000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 12.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic 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 : 1200.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
12.000000000 10.000000000 10.000000000 0.083333333 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.314651250 0.480646130 0.563662600
0.346684910 0.627214440 0.538353880
0.397254490 0.529708830 0.748751010
0.293456190 0.350913910 0.723416390
0.208004840 0.556736450 0.780767960
0.218839850 0.632215870 0.538356090
0.703442020 0.513052500 0.812232790
0.317261930 0.278961800 0.604723710
0.227659720 0.651826650 0.981996240
0.138921380 0.474117820 0.527398020
0.149335320 0.740092180 0.652179710
0.242358880 0.700928150 0.385897680
0.487351500 0.352796920 0.890770810
0.599192240 0.516181860 0.900589810
0.488498600 0.603442430 0.978365020
0.256445050 0.196863610 0.607929520
0.305419350 0.345547380 0.513714250
0.408122130 0.250591570 0.618122970
0.356902700 0.619743320 0.108003550
0.214108000 0.888659820 0.955590150
0.093915930 0.535075450 0.081978230
0.729151540 0.673771190 0.782049680
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.041667 0.050000 0.000000 1.000000
0.041667 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.041667 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 42
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 150000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 120 NGYF= 100 NGZF= 100
support grid NGXF= 120 NGYF= 100 NGZF= 100
ions per type = 1 4 4 13
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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 = 1 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. 19.57 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -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= -0.329E-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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 57.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 54.55 368.09
Fermi-wavevector in a.u.,A,eV,Ry = 0.592888 1.120396 4.782669 0.351516
Thomas-Fermi vector in A = 1.641876
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
non-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 13
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 : 1200.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
12.000000000 10.000000000 10.000000000 0.083333333 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04166667 0.05000000 0.00000000 0.125
0.04166667 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04166667 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.31465125 0.48064613 0.56366260
0.34668491 0.62721444 0.53835388
0.39725449 0.52970883 0.74875101
0.29345619 0.35091391 0.72341639
0.20800484 0.55673645 0.78076796
0.21883985 0.63221587 0.53835609
0.70344202 0.51305250 0.81223279
0.31726193 0.27896180 0.60472371
0.22765972 0.65182665 0.98199624
0.13892138 0.47411782 0.52739802
0.14933532 0.74009218 0.65217971
0.24235888 0.70092815 0.38589768
0.48735150 0.35279692 0.89077081
0.59919224 0.51618186 0.90058981
0.48849860 0.60344243 0.97836502
0.25644505 0.19686361 0.60792952
0.30541935 0.34554738 0.51371425
0.40812213 0.25059157 0.61812297
0.35690270 0.61974332 0.10800355
0.21410800 0.88865982 0.95559015
0.09391593 0.53507545 0.08197823
0.72915154 0.67377119 0.78204968
position of ions in cartesian coordinates (Angst):
3.77581500 4.80646130 5.63662600
4.16021892 6.27214440 5.38353880
4.76705388 5.29708830 7.48751010
3.52147428 3.50913910 7.23416390
2.49605808 5.56736450 7.80767960
2.62607820 6.32215870 5.38356090
8.44130424 5.13052500 8.12232790
3.80714316 2.78961800 6.04723710
2.73191664 6.51826650 9.81996240
1.66705656 4.74117820 5.27398020
1.79202384 7.40092180 6.52179710
2.90830656 7.00928150 3.85897680
5.84821800 3.52796920 8.90770810
7.19030688 5.16181860 9.00589810
5.86198320 6.03442430 9.78365020
3.07734060 1.96863610 6.07929520
3.66503220 3.45547380 5.13714250
4.89746556 2.50591570 6.18122970
4.28283240 6.19743320 1.08003550
2.56929600 8.88659820 9.55590150
1.12699116 5.35075450 0.81978230
8.74981848 6.73771190 7.82049680
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21811
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21788
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 21788
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 21784
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 21784
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 21712
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 21760
maximum and minimum number of plane-waves per node : 21840 21712
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 19 IYMAX= 16 IZMAX= 16
IXMIN= -20 IYMIN= -16 IZMIN= -16
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 120913. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1863. kBytes
fftplans : 14303. kBytes
grid : 35296. kBytes
one-center: 67. kBytes
wavefun : 39384. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 33 NGZ = 33
(NGX =120 NGY =100 NGZ =100)
gives a total of 42471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1353 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.167
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3870296E+03 (-0.1553188E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3453.52568179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.38805193
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.00161276
eigenvalues EBANDS = -279.52172514
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 387.02958388 eV
energy without entropy = 387.03119664 energy(sigma->0) = 387.03012147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) :-0.3531414E+03 (-0.3406088E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3453.52568179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.38805193
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.01944839
eigenvalues EBANDS = -632.64527857
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.88819482 eV
energy without entropy = 33.90764321 energy(sigma->0) = 33.89467761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1022372E+03 (-0.9502232E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3453.52568179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.38805193
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.03425312
eigenvalues EBANDS = -734.86765610
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.34898744 eV
energy without entropy = -68.31473433 energy(sigma->0) = -68.33756974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.9723869E+01 (-0.9274211E+01)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3453.52568179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.38805193
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02900744
eigenvalues EBANDS = -744.59677088
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.07285655 eV
energy without entropy = -78.04384911 energy(sigma->0) = -78.06318740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3829309E+00 (-0.3780552E+00)
number of electron 57.0000098 magnetization
augmentation part 3.2307639 magnetization
Broyden mixing:
rms(total) = 0.21128E+01 rms(broyden)= 0.21101E+01
rms(prec ) = 0.28305E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3453.52568179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.38805193
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02879407
eigenvalues EBANDS = -744.97991516
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.45578745 eV
energy without entropy = -78.42699338 energy(sigma->0) = -78.44618942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) :-0.1606996E+02 (-0.5256514E+01)
number of electron 56.9999985 magnetization
augmentation part 0.9739437 magnetization
Broyden mixing:
rms(total) = 0.42302E+01 rms(broyden)= 0.42275E+01
rms(prec ) = 0.61070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3032
0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3584.83910620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.93647260
PAW double counting = 2600.86483328 -2594.09548376
entropy T*S EENTRO = -0.04803936
eigenvalues EBANDS = -634.02941225
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.52574879 eV
energy without entropy = -94.47770943 energy(sigma->0) = -94.50973567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2395590E+02 (-0.8862127E+01)
number of electron 57.0000070 magnetization
augmentation part 2.5349615 magnetization
Broyden mixing:
rms(total) = 0.11261E+01 rms(broyden)= 0.11200E+01
rms(prec ) = 0.16152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5085
0.7688 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3526.38852970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.22836238
PAW double counting = 2626.03430359 -2618.63185376
entropy T*S EENTRO = -0.05115900
eigenvalues EBANDS = -667.44596397
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.56985355 eV
energy without entropy = -70.51869455 energy(sigma->0) = -70.55280055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 750
total energy-change (2. order) : 0.9973781E+00 (-0.1386393E+01)
number of electron 57.0000063 magnetization
augmentation part 2.3708840 magnetization
Broyden mixing:
rms(total) = 0.68464E+00 rms(broyden)= 0.68168E+00
rms(prec ) = 0.90213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5919
1.0962 0.2421 0.4373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3530.01422098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.23271425
PAW double counting = 2845.99792249 -2838.40970223
entropy T*S EENTRO = -0.01103480
eigenvalues EBANDS = -663.05314110
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.57247547 eV
energy without entropy = -69.56144068 energy(sigma->0) = -69.56879721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5056950E+00 (-0.3141796E+00)
number of electron 57.0000056 magnetization
augmentation part 2.2841149 magnetization
Broyden mixing:
rms(total) = 0.41766E+00 rms(broyden)= 0.41702E+00
rms(prec ) = 0.49865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
1.5841 0.6586 0.2520 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3534.41333328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.43530818
PAW double counting = 3034.01465278 -3026.29067656
entropy T*S EENTRO = 0.00932008
eigenvalues EBANDS = -658.50703861
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.06678050 eV
energy without entropy = -69.07610058 energy(sigma->0) = -69.06988719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.1494441E+00 (-0.5144152E-01)
number of electron 57.0000061 magnetization
augmentation part 2.2957848 magnetization
Broyden mixing:
rms(total) = 0.30289E+00 rms(broyden)= 0.30224E+00
rms(prec ) = 0.40413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7620
1.8594 0.6753 0.6753 0.2497 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3542.79050439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.68406588
PAW double counting = 3257.16517255 -3249.27292392
entropy T*S EENTRO = 0.02539570
eigenvalues EBANDS = -650.41352910
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.91733638 eV
energy without entropy = -68.94273208 energy(sigma->0) = -68.92580161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) :-0.2228446E+00 (-0.5717301E-01)
number of electron 57.0000053 magnetization
augmentation part 2.2025743 magnetization
Broyden mixing:
rms(total) = 0.69577E+00 rms(broyden)= 0.69402E+00
rms(prec ) = 0.95405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7462
2.0906 0.9417 0.6602 0.3766 0.2492 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3546.10497410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.82515763
PAW double counting = 3345.50952940 -3337.54333472
entropy T*S EENTRO = 0.02400648
eigenvalues EBANDS = -647.53555253
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.14018094 eV
energy without entropy = -69.16418742 energy(sigma->0) = -69.14818310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.3079363E+00 (-0.2243518E+00)
number of electron 57.0000063 magnetization
augmentation part 2.3981971 magnetization
Broyden mixing:
rms(total) = 0.28278E+00 rms(broyden)= 0.27930E+00
rms(prec ) = 0.41298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7402
2.2244 0.8894 0.8894 0.3871 0.3871 0.2466 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3546.98487131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.90223672
PAW double counting = 3403.78449680 -3395.74384735
entropy T*S EENTRO = -0.00272355
eigenvalues EBANDS = -646.47252290
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.83224468 eV
energy without entropy = -68.82952113 energy(sigma->0) = -68.83133683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6589733E-02 (-0.5911811E-01)
number of electron 57.0000056 magnetization
augmentation part 2.2358059 magnetization
Broyden mixing:
rms(total) = 0.15371E+00 rms(broyden)= 0.15217E+00
rms(prec ) = 0.22473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
2.3043 1.1122 0.7258 0.7258 0.3331 0.3331 0.2439 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3552.15474294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.04688172
PAW double counting = 3431.02696461 -3423.00903091
entropy T*S EENTRO = 0.00326711
eigenvalues EBANDS = -641.42398144
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.82565495 eV
energy without entropy = -68.82892206 energy(sigma->0) = -68.82674399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.1287406E-01 (-0.6039699E-02)
number of electron 57.0000058 magnetization
augmentation part 2.2806321 magnetization
Broyden mixing:
rms(total) = 0.46091E-01 rms(broyden)= 0.45806E-01
rms(prec ) = 0.74325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
2.3204 1.3530 0.7418 0.7418 0.4498 0.3202 0.3202 0.2430 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3552.28893286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.06442264
PAW double counting = 3438.05727693 -3430.00499784
entropy T*S EENTRO = 0.00633847
eigenvalues EBANDS = -641.33187513
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.81278089 eV
energy without entropy = -68.81911936 energy(sigma->0) = -68.81489372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1278872E-02 (-0.1830384E-02)
number of electron 57.0000059 magnetization
augmentation part 2.2985149 magnetization
Broyden mixing:
rms(total) = 0.34287E-01 rms(broyden)= 0.33998E-01
rms(prec ) = 0.61767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
2.3442 1.7841 0.8582 0.7836 0.7836 0.2432 0.3721 0.3223 0.3223 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3553.30203395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.07811915
PAW double counting = 3435.21567312 -3427.14870184
entropy T*S EENTRO = 0.00446278
eigenvalues EBANDS = -640.34656593
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.81405976 eV
energy without entropy = -68.81852255 energy(sigma->0) = -68.81554736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) :-0.1692262E-02 (-0.1416122E-02)
number of electron 57.0000059 magnetization
augmentation part 2.2832215 magnetization
Broyden mixing:
rms(total) = 0.29444E-01 rms(broyden)= 0.29399E-01
rms(prec ) = 0.47308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
2.5098 2.1691 1.0465 0.7665 0.7665 0.4482 0.1571 0.2433 0.3319 0.3319
0.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3555.07674173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.12854855
PAW double counting = 3432.05205927 -3423.97588138
entropy T*S EENTRO = 0.00249718
eigenvalues EBANDS = -638.63122081
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.81575203 eV
energy without entropy = -68.81824920 energy(sigma->0) = -68.81658442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.2587386E-02 (-0.8442849E-03)
number of electron 57.0000059 magnetization
augmentation part 2.2913840 magnetization
Broyden mixing:
rms(total) = 0.18791E-01 rms(broyden)= 0.18696E-01
rms(prec ) = 0.33140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
2.7885 2.3488 1.0259 1.0259 0.7343 0.7343 0.1571 0.4200 0.2433 0.3300
0.3300 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3556.55455866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.15341568
PAW double counting = 3427.01499489 -3418.92888446
entropy T*S EENTRO = 0.00690624
eigenvalues EBANDS = -637.19520000
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.81833941 eV
energy without entropy = -68.82524565 energy(sigma->0) = -68.82064149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 747
total energy-change (2. order) :-0.3020811E-02 (-0.2504584E-03)
number of electron 57.0000059 magnetization
augmentation part 2.2830923 magnetization
Broyden mixing:
rms(total) = 0.96656E-02 rms(broyden)= 0.95955E-02
rms(prec ) = 0.17235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
3.1199 2.3518 1.2051 1.2051 0.7492 0.7492 0.6054 0.1571 0.4052 0.2433
0.3278 0.3278 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3557.48142250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.16805137
PAW double counting = 3423.89371696 -3415.80527767
entropy T*S EENTRO = 0.00586258
eigenvalues EBANDS = -636.28727787
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.82136022 eV
energy without entropy = -68.82722280 energy(sigma->0) = -68.82331442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.3123620E-02 (-0.6421032E-04)
number of electron 57.0000059 magnetization
augmentation part 2.2863038 magnetization
Broyden mixing:
rms(total) = 0.68062E-02 rms(broyden)= 0.67949E-02
rms(prec ) = 0.12480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0229
3.9773 2.4605 2.0121 1.0180 1.0180 0.7430 0.7430 0.5855 0.1571 0.4118
0.2433 0.3281 0.3281 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3558.11045254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.16985733
PAW double counting = 3423.94973423 -3415.85972427
entropy T*S EENTRO = 0.00640243
eigenvalues EBANDS = -635.66528794
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.82448384 eV
energy without entropy = -68.83088627 energy(sigma->0) = -68.82661799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.3191165E-02 (-0.5517112E-04)
number of electron 57.0000059 magnetization
augmentation part 2.2830734 magnetization
Broyden mixing:
rms(total) = 0.41384E-02 rms(broyden)= 0.41126E-02
rms(prec ) = 0.74706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0551
4.3922 2.5670 2.1320 1.0121 1.0121 0.9157 0.7354 0.7354 0.5612 0.1571
0.4114 0.2433 0.3280 0.3280 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3558.70868449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.17140485
PAW double counting = 3424.91639692 -3416.82850096
entropy T*S EENTRO = 0.00589635
eigenvalues EBANDS = -635.06917458
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.82767501 eV
energy without entropy = -68.83357136 energy(sigma->0) = -68.82964046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.1120296E-02 (-0.1784927E-04)
number of electron 57.0000059 magnetization
augmentation part 2.2847626 magnetization
Broyden mixing:
rms(total) = 0.28994E-02 rms(broyden)= 0.28921E-02
rms(prec ) = 0.51568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
5.0505 2.6558 2.1943 1.3705 1.0439 1.0439 0.7503 0.7503 0.6167 0.5119
0.1571 0.4122 0.2433 0.3280 0.3280 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3558.90407252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.17251960
PAW double counting = 3425.38346404 -3417.29563135
entropy T*S EENTRO = 0.00598090
eigenvalues EBANDS = -634.87604289
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.82879530 eV
energy without entropy = -68.83477620 energy(sigma->0) = -68.83078894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1160370E-02 (-0.1244096E-04)
number of electron 57.0000059 magnetization
augmentation part 2.2833895 magnetization
Broyden mixing:
rms(total) = 0.20580E-02 rms(broyden)= 0.20493E-02
rms(prec ) = 0.34295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
5.8108 2.8712 2.3807 1.9209 1.0567 1.0567 0.9712 0.7486 0.7486 0.6060
0.5005 0.1571 0.2433 0.4123 0.3280 0.3280 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3559.07045602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.17418799
PAW double counting = 3425.77881991 -3417.69204521
entropy T*S EENTRO = 0.00593382
eigenvalues EBANDS = -634.71138307
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.82995567 eV
energy without entropy = -68.83588949 energy(sigma->0) = -68.83193361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.7203157E-03 (-0.9595913E-05)
number of electron 57.0000059 magnetization
augmentation part 2.2847193 magnetization
Broyden mixing:
rms(total) = 0.18505E-02 rms(broyden)= 0.18431E-02
rms(prec ) = 0.28424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
6.3054 3.2560 2.4138 1.9705 1.1600 1.1600 0.9801 0.7455 0.7455 0.6587
0.5718 0.1571 0.2433 0.3280 0.3280 0.2949 0.4122 0.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3559.16085552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.17435807
PAW double counting = 3426.05393532 -3417.96684806
entropy T*S EENTRO = 0.00584643
eigenvalues EBANDS = -634.62209913
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.83067599 eV
energy without entropy = -68.83652242 energy(sigma->0) = -68.83262480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2176045E-03 (-0.2396736E-05)
number of electron 57.0000059 magnetization
augmentation part 2.2838491 magnetization
Broyden mixing:
rms(total) = 0.68514E-03 rms(broyden)= 0.67700E-03
rms(prec ) = 0.11170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
6.8998 3.4983 2.4619 2.1469 1.6846 1.0637 1.0220 1.0220 0.7436 0.7436
0.6355 0.1571 0.2433 0.2949 0.3280 0.3280 0.4122 0.5504 0.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1344.62905984
-Hartree energ DENC = -3559.19968599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.17463618
PAW double counting = 3426.00041566 -3417.91344260
entropy T*S EENTRO = 0.00586734
eigenvalues EBANDS = -634.58367109
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.83089359 eV
energy without entropy = -68.83676094 energy(sigma->0) = -68.83284937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------