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 2024.08.29 17:54:24
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 0.111 0.907 0.694-
2 0.267 0.055 0.883-
3 0.436 0.413 0.037-
4 0.113 0.753 0.285-
5 0.869 0.582 0.095-
6 0.448 0.648 0.094-
7 0.766 0.656 0.680-
8 0.001 0.539 0.639-
9 0.140 0.168 0.066-
10 0.252 0.249 0.897-
11 0.146 0.696 0.124-
12 0.357 0.378 0.493-
13 0.763 0.040 0.866-
14 0.572 0.280 0.695-
15 0.264 0.190 0.129-
16 0.492 0.694 0.408-
17 0.757 0.262 0.535-
18 0.795 0.737 0.901-
19 0.340 0.701 0.124-
20 0.170 0.544 0.924-
21 0.361 0.850 0.767-
22 0.725 0.140 0.314-
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)
0.110781290 0.906583760 0.693606480
0.266952180 0.054604040 0.882807380
0.435916260 0.412861210 0.036729650
0.113274360 0.753360260 0.284899270
0.869375770 0.582161900 0.095106660
0.447608130 0.648458850 0.094469570
0.766168650 0.655693150 0.680325910
0.001006810 0.538509340 0.638849470
0.140343500 0.167760700 0.066280290
0.251566870 0.248701240 0.896996000
0.146223620 0.696337160 0.124319600
0.356734300 0.378320130 0.492560490
0.763320660 0.039718510 0.865527940
0.572090440 0.279882040 0.694889990
0.263586370 0.189606620 0.128622330
0.492380650 0.693901550 0.407706540
0.756522160 0.262134140 0.534633500
0.794658580 0.737420160 0.901448220
0.339981400 0.701230520 0.123954640
0.169917400 0.544266310 0.924058000
0.360757160 0.849771110 0.766818390
0.724702630 0.139973380 0.314152450
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)
0.11078129 0.90658376 0.69360648
0.26695218 0.05460404 0.88280738
0.43591626 0.41286121 0.03672965
0.11327436 0.75336026 0.28489927
0.86937577 0.58216190 0.09510666
0.44760813 0.64845885 0.09446957
0.76616865 0.65569315 0.68032591
0.00100681 0.53850934 0.63884947
0.14034350 0.16776070 0.06628029
0.25156687 0.24870124 0.89699600
0.14622362 0.69633716 0.12431960
0.35673430 0.37832013 0.49256049
0.76332066 0.03971851 0.86552794
0.57209044 0.27988204 0.69488999
0.26358637 0.18960662 0.12862233
0.49238065 0.69390155 0.40770654
0.75652216 0.26213414 0.53463350
0.79465858 0.73742016 0.90144822
0.33998140 0.70123052 0.12395464
0.16991740 0.54426631 0.92405800
0.36075716 0.84977111 0.76681839
0.72470263 0.13997338 0.31415245
position of ions in cartesian coordinates (Angst):
1.32937548 9.06583760 6.93606480
3.20342616 0.54604040 8.82807380
5.23099512 4.12861210 0.36729650
1.35929232 7.53360260 2.84899270
10.43250924 5.82161900 0.95106660
5.37129756 6.48458850 0.94469570
9.19402380 6.55693150 6.80325910
0.01208172 5.38509340 6.38849470
1.68412200 1.67760700 0.66280290
3.01880244 2.48701240 8.96996000
1.75468344 6.96337160 1.24319600
4.28081160 3.78320130 4.92560490
9.15984792 0.39718510 8.65527940
6.86508528 2.79882040 6.94889990
3.16303644 1.89606620 1.28622330
5.90856780 6.93901550 4.07706540
9.07826592 2.62134140 5.34633500
9.53590296 7.37420160 9.01448220
4.07977680 7.01230520 1.23954640
2.03900880 5.44266310 9.24058000
4.32908592 8.49771110 7.66818390
8.69643156 1.39973380 3.14152450
--------------------------------------------------------------------------------------------------------
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 120911. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1861. 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 1338
Maximum index for augmentation-charges 1354 (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 : 690
total energy-change (2. order) : 0.3076042E+03 (-0.1477411E+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 = -697.33039463
-Hartree energ DENC = -1515.39887896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 162.56401888
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.00219521
eigenvalues EBANDS = -243.28987147
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.60417041 eV
energy without entropy = 307.60636562 energy(sigma->0) = 307.60490215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2671775E+03 (-0.2569422E+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 = -697.33039463
-Hartree energ DENC = -1515.39887896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 162.56401888
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = 0.00171214
eigenvalues EBANDS = -510.47127985
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.42666937 eV
energy without entropy = 40.42495724 energy(sigma->0) = 40.42609866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 747
total energy-change (2. order) :-0.8020637E+02 (-0.6971729E+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 = -697.33039463
-Hartree energ DENC = -1515.39887896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 162.56401888
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.01689703
eigenvalues EBANDS = -590.65903645
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.77969639 eV
energy without entropy = -39.76279936 energy(sigma->0) = -39.77406405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.9653226E+01 (-0.9423613E+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 = -697.33039463
-Hartree energ DENC = -1515.39887896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 162.56401888
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.00690543
eigenvalues EBANDS = -600.32225395
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.43292230 eV
energy without entropy = -49.42601686 energy(sigma->0) = -49.43062048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) :-0.2589406E+00 (-0.2565706E+00)
number of electron 56.9999853 magnetization
augmentation part 3.0073911 magnetization
Broyden mixing:
rms(total) = 0.24819E+01 rms(broyden)= 0.24802E+01
rms(prec ) = 0.37918E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1515.39887896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 162.56401888
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.00296097
eigenvalues EBANDS = -600.58513906
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.69186295 eV
energy without entropy = -49.68890197 energy(sigma->0) = -49.69087595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) :-0.6828009E+02 (-0.4970836E+02)
number of electron 57.0000023 magnetization
augmentation part -0.3651438 magnetization
Broyden mixing:
rms(total) = 0.66310E+01 rms(broyden)= 0.66274E+01
rms(prec ) = 0.98223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2665
0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1644.09111396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.67789253
PAW double counting = 2190.39430832 -2183.66065070
entropy T*S EENTRO = -0.07409187
eigenvalues EBANDS = -544.94382914
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.97195237 eV
energy without entropy = -117.89786050 energy(sigma->0) = -117.94725508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) : 0.8509978E+02 (-0.1203377E+02)
number of electron 56.9999929 magnetization
augmentation part 1.4762638 magnetization
Broyden mixing:
rms(total) = 0.30362E+01 rms(broyden)= 0.30326E+01
rms(prec ) = 0.45952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1571
0.2551 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1553.48226967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.88370771
PAW double counting = 2034.72972376 -2027.00866577
entropy T*S EENTRO = 0.02079100
eigenvalues EBANDS = -547.74098925
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.87216979 eV
energy without entropy = -32.89296079 energy(sigma->0) = -32.87910013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1483711E+01 (-0.4032861E+01)
number of electron 56.9999912 magnetization
augmentation part 1.8534158 magnetization
Broyden mixing:
rms(total) = 0.15797E+01 rms(broyden)= 0.15742E+01
rms(prec ) = 0.22360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1510
0.2575 0.0978 0.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1553.51028331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.71398031
PAW double counting = 2035.83904436 -2028.08464738
entropy T*S EENTRO = 0.04078115
eigenvalues EBANDS = -546.11286635
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.38845878 eV
energy without entropy = -31.42923994 energy(sigma->0) = -31.40205250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.1869278E+01 (-0.2747200E+01)
number of electron 56.9999890 magnetization
augmentation part 2.4034777 magnetization
Broyden mixing:
rms(total) = 0.13001E+01 rms(broyden)= 0.12954E+01
rms(prec ) = 0.19934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1792
0.2996 0.1544 0.1544 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1555.27791646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.71734143
PAW double counting = 2041.06245825 -2033.27768214
entropy T*S EENTRO = 0.01383192
eigenvalues EBANDS = -546.22130198
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.25773656 eV
energy without entropy = -33.27156848 energy(sigma->0) = -33.26234720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.5884426E+00 (-0.8129573E+00)
number of electron 56.9999911 magnetization
augmentation part 1.9902804 magnetization
Broyden mixing:
rms(total) = 0.10086E+01 rms(broyden)= 0.10058E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1916
0.2674 0.2086 0.2086 0.1368 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1561.86681630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.78816383
PAW double counting = 2056.40431060 -2048.61667260
entropy T*S EENTRO = -0.12747459
eigenvalues EBANDS = -538.97633736
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.66929399 eV
energy without entropy = -32.54181939 energy(sigma->0) = -32.62680246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) : 0.3293960E-01 (-0.5315519E+00)
number of electron 56.9999918 magnetization
augmentation part 1.8079930 magnetization
Broyden mixing:
rms(total) = 0.13440E+01 rms(broyden)= 0.13419E+01
rms(prec ) = 0.19558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2160
0.3517 0.3517 0.2542 0.1241 0.1241 0.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1559.22573162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.47950338
PAW double counting = 2050.97099294 -2043.05913447
entropy T*S EENTRO = -0.12932156
eigenvalues EBANDS = -541.39819548
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.63635439 eV
energy without entropy = -32.50703282 energy(sigma->0) = -32.59324720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) : 0.1001292E-01 (-0.3327395E+00)
number of electron 56.9999924 magnetization
augmentation part 1.8183988 magnetization
Broyden mixing:
rms(total) = 0.17297E+01 rms(broyden)= 0.17261E+01
rms(prec ) = 0.26072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2577
0.5633 0.5633 0.2277 0.1375 0.1375 0.1109 0.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1558.39808979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.27625738
PAW double counting = 2048.12985167 -2040.14848937
entropy T*S EENTRO = -0.03198976
eigenvalues EBANDS = -542.17941404
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.62634147 eV
energy without entropy = -32.59435171 energy(sigma->0) = -32.61567822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.7803842E-01 (-0.4609528E+00)
number of electron 56.9999898 magnetization
augmentation part 2.0828039 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10372E+01
rms(prec ) = 0.15432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3543
0.9932 0.9932 0.2423 0.1378 0.1378 0.1665 0.1079 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1556.44829879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.05414607
PAW double counting = 2042.84855142 -2034.80719861
entropy T*S EENTRO = -0.06951997
eigenvalues EBANDS = -543.85151560
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.54830306 eV
energy without entropy = -32.47878308 energy(sigma->0) = -32.52512973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.5812096E-01 (-0.2374753E+00)
number of electron 56.9999903 magnetization
augmentation part 2.1325444 magnetization
Broyden mixing:
rms(total) = 0.13421E+01 rms(broyden)= 0.13392E+01
rms(prec ) = 0.20139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3700
1.1404 1.1404 0.2482 0.2482 0.1384 0.1384 0.1095 0.1095 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1553.13762924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.59648808
PAW double counting = 2030.54615261 -2022.36473703
entropy T*S EENTRO = -0.05385266
eigenvalues EBANDS = -546.80213628
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.49018209 eV
energy without entropy = -32.43632943 energy(sigma->0) = -32.47223121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) : 0.1418770E+00 (-0.2322668E+00)
number of electron 56.9999899 magnetization
augmentation part 2.0744031 magnetization
Broyden mixing:
rms(total) = 0.12256E+01 rms(broyden)= 0.12217E+01
rms(prec ) = 0.17833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4047
1.7408 0.9000 0.4798 0.2473 0.1389 0.1389 0.1484 0.0990 0.0990 0.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1552.69508609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.48596446
PAW double counting = 2027.08947369 -2018.84431780
entropy T*S EENTRO = -0.08249828
eigenvalues EBANDS = -547.02737347
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.34830506 eV
energy without entropy = -32.26580678 energy(sigma->0) = -32.32080563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) : 0.1969140E+00 (-0.2457059E+00)
number of electron 56.9999912 magnetization
augmentation part 1.6599512 magnetization
Broyden mixing:
rms(total) = 0.13655E+01 rms(broyden)= 0.13650E+01
rms(prec ) = 0.19911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3834
1.8354 0.8525 0.4762 0.2549 0.1385 0.1385 0.1472 0.1247 0.0969 0.0969
0.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1555.28357497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.37500904
PAW double counting = 2027.31234474 -2018.95590196
entropy T*S EENTRO = -0.16032531
eigenvalues EBANDS = -544.16447507
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.15139109 eV
energy without entropy = -31.99106578 energy(sigma->0) = -32.09794932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1074
total energy-change (2. order) : 0.1554302E+00 (-0.5020693E-01)
number of electron 56.9999912 magnetization
augmentation part 1.7376190 magnetization
Broyden mixing:
rms(total) = 0.11212E+01 rms(broyden)= 0.11210E+01
rms(prec ) = 0.16128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3772
1.8723 0.8564 0.3883 0.3065 0.2249 0.2249 0.1385 0.1385 0.1262 0.1024
0.0924 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.07267545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.30113687
PAW double counting = 2023.37903229 -2014.99397944
entropy T*S EENTRO = -0.15432131
eigenvalues EBANDS = -545.18068630
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.99596091 eV
energy without entropy = -31.84163959 energy(sigma->0) = -31.94452047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) : 0.4907830E-01 (-0.2315194E-01)
number of electron 56.9999912 magnetization
augmentation part 1.7769982 magnetization
Broyden mixing:
rms(total) = 0.11009E+01 rms(broyden)= 0.11008E+01
rms(prec ) = 0.16059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4077
1.9848 0.9899 0.5205 0.5205 0.2530 0.2530 0.1388 0.1388 0.1436 0.1042
0.1042 0.0933 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.12351217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.27501011
PAW double counting = 2021.95693016 -2013.56853272
entropy T*S EENTRO = -0.12902274
eigenvalues EBANDS = -545.08328768
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.94688261 eV
energy without entropy = -31.81785987 energy(sigma->0) = -31.90387503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1216610E+00 (-0.6642984E-01)
number of electron 56.9999909 magnetization
augmentation part 1.8443711 magnetization
Broyden mixing:
rms(total) = 0.79248E+00 rms(broyden)= 0.79178E+00
rms(prec ) = 0.11750E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4252
2.1302 0.9861 0.6484 0.6484 0.3596 0.2257 0.1387 0.1387 0.1849 0.1360
0.0557 0.1046 0.1046 0.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.21505856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.22338388
PAW double counting = 2017.18995151 -2008.78456525
entropy T*S EENTRO = -0.16366488
eigenvalues EBANDS = -544.80080073
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.82522159 eV
energy without entropy = -31.66155671 energy(sigma->0) = -31.77066663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.3510940E-02 (-0.6000042E-01)
number of electron 56.9999918 magnetization
augmentation part 1.7487323 magnetization
Broyden mixing:
rms(total) = 0.73915E+00 rms(broyden)= 0.73585E+00
rms(prec ) = 0.10734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4039
2.0882 1.0449 0.6580 0.6580 0.3735 0.2246 0.1387 0.1387 0.1752 0.1400
0.1076 0.1076 0.0901 0.0557 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.81099401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.19974821
PAW double counting = 2014.62899045 -2006.21744216
entropy T*S EENTRO = -0.21601634
eigenvalues EBANDS = -544.13855112
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.82873253 eV
energy without entropy = -31.61271619 energy(sigma->0) = -31.75672708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) : 0.2513192E-01 (-0.1181224E-01)
number of electron 56.9999914 magnetization
augmentation part 1.8552231 magnetization
Broyden mixing:
rms(total) = 0.58675E+00 rms(broyden)= 0.58645E+00
rms(prec ) = 0.85147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3900
2.1125 0.9584 0.6441 0.6441 0.4209 0.2329 0.1388 0.1388 0.1498 0.1498
0.1681 0.1313 0.0557 0.1028 0.0959 0.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.32241810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.17506341
PAW double counting = 2012.72326878 -2004.30731515
entropy T*S EENTRO = -0.19861395
eigenvalues EBANDS = -544.59911804
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.80360061 eV
energy without entropy = -31.60498666 energy(sigma->0) = -31.73739596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) : 0.1572528E-01 (-0.3359292E-02)
number of electron 56.9999913 magnetization
augmentation part 1.8721385 magnetization
Broyden mixing:
rms(total) = 0.33062E+00 rms(broyden)= 0.33018E+00
rms(prec ) = 0.47986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4136
2.1619 0.8443 0.8443 0.5954 0.5954 0.4705 0.2349 0.2050 0.2050 0.1387
0.1387 0.0557 0.1351 0.1184 0.1050 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.12112262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.15513093
PAW double counting = 2011.55411645 -2003.13306077
entropy T*S EENTRO = -0.20719604
eigenvalues EBANDS = -544.76127571
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.78787533 eV
energy without entropy = -31.58067929 energy(sigma->0) = -31.71880998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) :-0.2066778E-01 (-0.1464356E-01)
number of electron 56.9999912 magnetization
augmentation part 1.8486859 magnetization
Broyden mixing:
rms(total) = 0.28000E+00 rms(broyden)= 0.27766E+00
rms(prec ) = 0.40279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4453
2.1256 1.0004 1.0004 0.9174 0.5065 0.5065 0.4301 0.2465 0.1387 0.1387
0.2029 0.2029 0.1369 0.0557 0.1180 0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.12119421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.13724327
PAW double counting = 2010.11045703 -2001.68889941
entropy T*S EENTRO = -0.19272869
eigenvalues EBANDS = -544.77895353
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.80854311 eV
energy without entropy = -31.61581442 energy(sigma->0) = -31.74430021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1542575E-01 (-0.4591623E-02)
number of electron 56.9999914 magnetization
augmentation part 1.8259299 magnetization
Broyden mixing:
rms(total) = 0.20389E+00 rms(broyden)= 0.20343E+00
rms(prec ) = 0.29843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4772
2.1279 1.7212 0.8658 0.7913 0.7913 0.4609 0.4609 0.3127 0.2466 0.1387
0.1387 0.2067 0.2067 0.0557 0.1362 0.1179 0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.20321050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.11993925
PAW double counting = 2007.36055720 -1998.93763591
entropy T*S EENTRO = -0.20408089
eigenvalues EBANDS = -544.68507044
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.82396886 eV
energy without entropy = -31.61988797 energy(sigma->0) = -31.75594190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.3507964E-02 (-0.6233410E-03)
number of electron 56.9999915 magnetization
augmentation part 1.8185963 magnetization
Broyden mixing:
rms(total) = 0.15534E+00 rms(broyden)= 0.15522E+00
rms(prec ) = 0.23044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5064
2.1560 2.1560 0.8954 0.8954 0.8049 0.4925 0.4925 0.3875 0.3123 0.2501
0.1387 0.1387 0.2052 0.2052 0.0557 0.1363 0.1179 0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.37445230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.11101578
PAW double counting = 2005.82099722 -1997.39431017
entropy T*S EENTRO = -0.20862765
eigenvalues EBANDS = -544.50763214
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.82747682 eV
energy without entropy = -31.61884917 energy(sigma->0) = -31.75793427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.3228410E-02 (-0.4233224E-02)
number of electron 56.9999911 magnetization
augmentation part 1.8962522 magnetization
Broyden mixing:
rms(total) = 0.11367E+00 rms(broyden)= 0.11291E+00
rms(prec ) = 0.16873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4990
2.1522 2.1522 0.9155 0.8371 0.8371 0.5030 0.5030 0.3949 0.3949 0.1387
0.1387 0.2515 0.2515 0.2051 0.2051 0.0557 0.1363 0.1179 0.1049 0.0912
0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1553.94135966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.08483378
PAW double counting = 2003.71890853 -1995.28706301
entropy T*S EENTRO = -0.19295203
eigenvalues EBANDS = -544.93860528
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83070523 eV
energy without entropy = -31.63775321 energy(sigma->0) = -31.76638789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.1474023E-02 (-0.6104791E-03)
number of electron 56.9999912 magnetization
augmentation part 1.8665327 magnetization
Broyden mixing:
rms(total) = 0.54887E-01 rms(broyden)= 0.54762E-01
rms(prec ) = 0.79493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
2.3412 2.3412 0.9065 0.9065 0.8986 0.5092 0.5092 0.4543 0.4543 0.3675
0.1387 0.1387 0.2393 0.2393 0.2048 0.2048 0.0557 0.1363 0.1179 0.1049
0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.06974269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.08777735
PAW double counting = 2003.83295665 -1995.40364327
entropy T*S EENTRO = -0.19928692
eigenvalues EBANDS = -544.80577282
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83217926 eV
energy without entropy = -31.63289233 energy(sigma->0) = -31.76575028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.1987538E-02 (-0.1456553E-03)
number of electron 56.9999912 magnetization
augmentation part 1.8711904 magnetization
Broyden mixing:
rms(total) = 0.30813E-01 rms(broyden)= 0.30649E-01
rms(prec ) = 0.47140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5521
2.5348 2.5348 1.0871 1.0871 0.8009 0.6231 0.6231 0.4729 0.4729 0.3523
0.3523 0.1387 0.1387 0.2360 0.2360 0.2048 0.2048 0.0557 0.1363 0.1179
0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.04686832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.08558258
PAW double counting = 2003.45270611 -1995.02501354
entropy T*S EENTRO = -0.19864005
eigenvalues EBANDS = -544.82746602
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83416679 eV
energy without entropy = -31.63552675 energy(sigma->0) = -31.76795344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1673694E-02 (-0.7042606E-04)
number of electron 56.9999912 magnetization
augmentation part 1.8718361 magnetization
Broyden mixing:
rms(total) = 0.42328E-01 rms(broyden)= 0.42292E-01
rms(prec ) = 0.63765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6004
3.2253 2.5473 1.3138 1.3138 0.7845 0.7845 0.6034 0.4793 0.4793 0.4014
0.4014 0.3182 0.1387 0.1387 0.2368 0.2368 0.2048 0.2048 0.0557 0.1363
0.1179 0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.05592197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.08106501
PAW double counting = 2003.38552954 -1994.95815361
entropy T*S EENTRO = -0.19873183
eigenvalues EBANDS = -544.81516006
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83584049 eV
energy without entropy = -31.63710865 energy(sigma->0) = -31.76959654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.3137172E-03 (-0.4761846E-04)
number of electron 56.9999912 magnetization
augmentation part 1.8717883 magnetization
Broyden mixing:
rms(total) = 0.34861E-01 rms(broyden)= 0.34841E-01
rms(prec ) = 0.52617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
3.6654 2.3537 1.3554 1.3554 0.8318 0.8318 0.6660 0.4802 0.4802 0.4248
0.4248 0.4259 0.3008 0.1387 0.1387 0.2364 0.2364 0.2048 0.2048 0.0557
0.1363 0.1179 0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.01249237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.07597179
PAW double counting = 2003.52042035 -1995.09278808
entropy T*S EENTRO = -0.19911951
eigenvalues EBANDS = -544.85367882
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83615420 eV
energy without entropy = -31.63703470 energy(sigma->0) = -31.76978104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1028683E-03 (-0.8769959E-04)
number of electron 56.9999913 magnetization
augmentation part 1.8577121 magnetization
Broyden mixing:
rms(total) = 0.14679E-01 rms(broyden)= 0.14585E-01
rms(prec ) = 0.21127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
3.9230 2.3647 1.4963 1.4963 0.9286 0.9286 0.6347 0.6347 0.4753 0.4753
0.4489 0.4489 0.3662 0.3056 0.1387 0.1387 0.2362 0.2362 0.2048 0.2048
0.0557 0.1363 0.1179 0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.06303870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.07640161
PAW double counting = 2003.77592483 -1995.34866159
entropy T*S EENTRO = -0.20126615
eigenvalues EBANDS = -544.80094377
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83605134 eV
energy without entropy = -31.63478518 energy(sigma->0) = -31.76896262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1190150E-03 (-0.3044936E-04)
number of electron 56.9999913 magnetization
augmentation part 1.8640874 magnetization
Broyden mixing:
rms(total) = 0.17129E-01 rms(broyden)= 0.17092E-01
rms(prec ) = 0.25673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
4.3943 2.4228 2.0749 1.6101 0.9748 0.9748 0.8385 0.8385 0.4774 0.4774
0.4970 0.4970 0.4087 0.3662 0.1387 0.1387 0.3007 0.2048 0.2048 0.2361
0.2361 0.0557 0.1363 0.1179 0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.02679061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.07429556
PAW double counting = 2003.83856971 -1995.41074482
entropy T*S EENTRO = -0.20092270
eigenvalues EBANDS = -544.83610993
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83617035 eV
energy without entropy = -31.63524765 energy(sigma->0) = -31.76919612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1088839E-04 (-0.2449618E-04)
number of electron 56.9999913 magnetization
augmentation part 1.8582393 magnetization
Broyden mixing:
rms(total) = 0.99065E-02 rms(broyden)= 0.98687E-02
rms(prec ) = 0.14534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
4.8729 2.4686 2.4686 1.3872 1.3872 0.8672 0.8672 0.7364 0.4776 0.4776
0.5356 0.5356 0.4237 0.4237 0.3631 0.1387 0.1387 0.3019 0.2048 0.2048
0.2361 0.2361 0.0557 0.1363 0.1179 0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.04825293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.07536844
PAW double counting = 2004.05383278 -1995.62603585
entropy T*S EENTRO = -0.20158595
eigenvalues EBANDS = -544.81504017
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83618124 eV
energy without entropy = -31.63459529 energy(sigma->0) = -31.76898592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1697383E-04 (-0.3272031E-05)
number of electron 56.9999913 magnetization
augmentation part 1.8558274 magnetization
Broyden mixing:
rms(total) = 0.10817E-01 rms(broyden)= 0.10808E-01
rms(prec ) = 0.16208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7527
5.2842 2.6416 2.3946 1.5021 1.5021 0.9182 0.9182 0.7312 0.7312 0.4781
0.4781 0.5362 0.4514 0.4514 0.3753 0.3753 0.1387 0.1387 0.3015 0.2048
0.2048 0.2361 0.2361 0.0557 0.1363 0.1179 0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.06397189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.07606918
PAW double counting = 2004.09518968 -1995.66731213
entropy T*S EENTRO = -0.20206288
eigenvalues EBANDS = -544.79964260
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83619821 eV
energy without entropy = -31.63413533 energy(sigma->0) = -31.76884392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.2054380E-04 (-0.1918318E-05)
number of electron 56.9999913 magnetization
augmentation part 1.8578750 magnetization
Broyden mixing:
rms(total) = 0.59132E-02 rms(broyden)= 0.59091E-02
rms(prec ) = 0.88533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7769
5.5208 2.9893 2.2150 1.6337 1.6337 0.9865 0.9865 0.8075 0.8075 0.4779
0.4779 0.5019 0.5019 0.5019 0.4549 0.3764 0.3764 0.1387 0.1387 0.3016
0.2048 0.2048 0.2361 0.2361 0.0557 0.1363 0.1179 0.1049 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.05691632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.07629735
PAW double counting = 2004.06521585 -1995.63732310
entropy T*S EENTRO = -0.20170735
eigenvalues EBANDS = -544.80727654
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83617767 eV
energy without entropy = -31.63447032 energy(sigma->0) = -31.76894189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) :-0.3341318E-05 (-0.1171696E-05)
number of electron 56.9999913 magnetization
augmentation part 1.8578750 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -697.33039463
-Hartree energ DENC = -1554.05303371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.07629530
PAW double counting = 2004.04074506 -1995.61279411
entropy T*S EENTRO = -0.20142243
eigenvalues EBANDS = -544.81150356
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83618101 eV
energy without entropy = -31.63475858 energy(sigma->0) = -31.76904020
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -97.3049 2 -80.3944 3 -79.8646 4 -79.8322 5 -79.8722
6 -61.8599 7 -62.6463 8 -62.5983 9 -62.4241 10 -42.1596
11 -41.8487 12 -41.6561 13 -41.5197 14 -41.8457 15 -40.8674
16 -41.5297 17 -41.6317 18 -41.4963 19 -41.0037 20 -41.3389
21 -41.2806 22 -41.6828
E-fermi : -5.5582 XC(G=0): -3.6052 alpha+bet : -1.0827
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0815 2.00000
2 -20.6281 2.00000
3 -20.5198 2.00000
4 -20.4797 2.00000
5 -14.1157 2.00000
6 -14.0961 2.00000
7 -13.9711 2.00000
8 -13.5621 2.00000
9 -12.3279 2.00000
10 -7.8510 2.00000
11 -7.7045 2.00000
12 -7.1792 2.00000
13 -7.0810 2.00000
14 -6.5344 2.00000
15 -6.5063 2.00000
16 -6.3761 2.00000
17 -6.3284 2.00000
18 -6.1067 2.00073
19 -5.9983 2.00794
20 -5.8293 2.06654
21 -5.7675 2.05859
22 -5.7292 2.00553
23 -5.6885 1.88360
24 -5.6851 1.86977
25 -5.6607 1.75360
26 -5.6384 1.62173
27 -5.6285 1.55615
28 -5.5986 1.33384
29 -5.5651 1.05776
30 -5.5278 0.74598
31 -5.5035 0.55591
32 -5.4896 0.45549
33 -5.3871 -0.00584
34 -5.3023 -0.07006
35 -5.2013 -0.03004
36 -5.1602 -0.01650
37 -5.0660 -0.00275
38 -4.7997 -0.00000
39 -4.7450 -0.00000
40 -4.5611 -0.00000
41 -4.3777 -0.00000
42 -4.3692 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0816 2.00000
2 -20.6282 2.00000
3 -20.5199 2.00000
4 -20.4798 2.00000
5 -14.1157 2.00000
6 -14.0961 2.00000
7 -13.9711 2.00000
8 -13.5621 2.00000
9 -12.3279 2.00000
10 -7.8513 2.00000
11 -7.7041 2.00000
12 -7.1796 2.00000
13 -7.0815 2.00000
14 -6.5392 2.00000
15 -6.5020 2.00000
16 -6.3764 2.00000
17 -6.3272 2.00000
18 -6.1090 2.00069
19 -5.9915 2.00901
20 -5.8151 2.06990
21 -5.7719 2.06167
22 -5.7239 1.99389
23 -5.7152 1.97210
24 -5.6888 1.88472
25 -5.6611 1.75577
26 -5.6445 1.66042
27 -5.6277 1.55053
28 -5.5923 1.28339
29 -5.5708 1.10624
30 -5.5230 0.70718
31 -5.5025 0.54800
32 -5.4928 0.47802
33 -5.3771 -0.02468
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.889 38.929 -0.002 0.004 0.002 -0.005 0.008 0.005
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0.003 0.005 0.000 -0.004 8.187 0.001 -0.008 15.289
total augmentation occupancy for first ion, spin component: 1
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0.020 0.009 -0.007 -0.004 0.016 -0.000 0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.20628 10.20628 10.20628
Ewald -278.55321 -156.23380 -262.54541 57.75011 139.17431 -19.87319
Hartree 488.96644 582.67855 482.16849 55.96443 97.88694 -17.80475
E(xc) -201.42208 -201.90126 -201.70401 -0.17968 0.57199 -0.00507
Local -849.81154 -1030.14830 -826.51768 -110.63529 -240.64150 32.66870
n-local -48.76807 -36.44005 -39.69817 0.81852 -1.12906 -0.45638
augment 17.45368 16.07591 17.18603 0.31589 -0.60828 0.07502
Kinetic 832.18108 788.84050 792.01630 -1.17574 -4.72639 4.33078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.7474186 -26.9221825 -28.8881839 2.8582414 -9.4719860 -1.0648988
in kB -39.7171998 -35.9450921 -38.5699945 3.8161746 -12.6465010 -1.4217972
external PRESSURE = -38.0774288 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.176E+02 -.245E+01 0.236E+02 -.197E+02 0.296E+01 -.258E+02 0.391E+01 -.344E+00 0.326E+01 0.108E-02 0.150E-02 0.173E-02
-.365E+02 0.165E+02 0.339E+02 0.421E+02 -.195E+02 -.339E+02 -.752E+01 0.479E+01 -.106E+00 0.189E-02 0.328E-02 0.407E-02
-.380E+02 0.396E+02 0.317E+01 0.394E+02 -.442E+02 -.416E+01 -.171E+01 0.718E+01 0.158E+01 0.317E-02 0.477E-03 0.123E-02
0.776E+01 -.181E+02 -.378E+02 -.106E+02 0.210E+02 0.463E+02 0.373E+01 -.418E+01 -.120E+02 -.111E-01 -.564E-02 -.121E-01
0.301E+02 0.165E+02 -.136E+02 -.300E+02 -.174E+02 0.149E+02 -.139E+00 0.135E+01 -.183E+01 -.159E-02 -.171E-02 0.351E-02
-.357E+02 -.355E+02 -.121E+02 0.483E+02 0.361E+02 0.101E+02 -.153E+02 -.154E+01 0.241E+01 0.394E-02 -.337E-02 -.490E-03
0.251E+02 -.646E+01 0.153E+02 -.276E+02 0.607E+01 -.180E+02 0.408E+01 0.473E+00 0.408E+01 -.363E-02 -.139E-02 0.387E-02
-.629E+00 0.198E+02 0.940E+01 0.204E+01 -.217E+02 -.105E+02 -.241E+01 0.267E+01 0.155E+01 -.939E-03 -.150E-02 0.172E-02
0.486E+02 -.107E+02 -.346E+02 -.581E+02 0.993E+01 0.336E+02 0.146E+02 0.950E+00 0.707E+00 -.136E-02 0.296E-02 0.141E-02
-.608E+00 -.214E+02 0.116E+02 0.537E+00 0.194E+02 -.112E+02 -.179E+00 -.451E+00 0.162E+00 0.260E-03 0.308E-03 0.817E-03
-.368E+01 0.721E+01 0.213E+02 0.293E+01 -.639E+01 -.185E+02 -.108E+00 0.268E+00 0.722E+00 -.250E-02 -.174E-02 -.162E-02
-.248E+01 0.215E+01 -.886E+00 0.274E+01 -.206E+01 0.979E+00 0.112E-01 -.257E-02 0.280E-01 0.322E-03 -.346E-03 -.428E-03
0.254E+01 -.304E+01 0.409E+00 -.258E+01 0.288E+01 -.456E+00 0.410E-01 -.418E-01 -.330E-01 -.208E-03 -.277E-04 0.927E-03
-.246E+01 0.259E+01 0.386E+01 0.266E+01 -.257E+01 -.416E+01 0.575E-01 0.211E-02 -.726E-01 -.334E-03 0.212E-03 0.177E-03
-.187E+02 -.224E+01 -.221E+02 0.168E+02 0.197E+01 0.213E+02 -.157E+01 -.208E+00 -.566E+00 -.486E-04 0.518E-03 -.103E-03
-.439E+01 -.270E+01 -.612E+01 0.430E+01 0.250E+01 0.589E+01 -.257E-01 -.119E-01 -.432E-01 0.601E-03 -.390E-04 -.818E-03
0.634E+00 0.268E+01 0.384E+00 -.116E+01 -.312E+01 -.994E+00 -.540E-01 -.754E-01 -.767E-01 -.356E-03 0.127E-03 -.109E-02
0.564E+01 -.106E+02 -.127E+01 -.565E+01 0.993E+01 0.502E+00 -.170E-01 -.865E-01 -.334E+00 0.167E-02 -.405E-02 0.610E-02
0.159E+02 -.142E+02 -.787E+01 -.154E+02 0.136E+02 0.767E+01 0.222E+01 -.996E+00 -.570E+00 0.157E-03 -.534E-03 -.280E-03
0.145E+01 0.131E+01 0.536E+01 -.159E+01 -.126E+01 -.542E+01 -.411E-01 0.563E-01 -.112E-01 -.119E-02 -.218E-03 0.212E-02
-.126E+02 0.661E+01 0.885E+01 0.117E+02 -.620E+01 -.881E+01 -.236E+00 0.173E-01 -.534E-01 0.446E-03 0.134E-03 0.384E-03
0.124E+01 0.244E+01 0.307E+00 -.109E+01 -.194E+01 0.534E+00 0.400E-01 0.579E-01 0.150E+00 0.224E-03 0.424E-03 -.526E-03
-----------------------------------------------------------------------------------------------
0.694E+00 -.987E+01 0.106E+01 -.195E-13 -.577E-14 0.866E-14 -.676E+00 0.987E+01 -.107E+01 -.951E-02 -.106E-01 0.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32938 9.06584 6.93606 1.778775 0.167823 1.131010
3.20343 0.54604 8.82807 -1.948018 1.807031 -0.061082
5.23100 4.12861 0.36730 -0.344002 2.626133 0.593114
1.35929 7.53360 2.84899 0.893346 -1.264047 -3.607019
10.43251 5.82162 0.95107 -0.047975 0.422802 -0.517297
5.37130 6.48459 0.94470 -2.752442 -1.023572 0.398595
9.19402 6.55693 6.80326 1.579750 0.084260 1.390403
0.01208 5.38509 6.38849 -1.003438 0.844946 0.496588
1.68412 1.67761 0.66280 5.036611 0.203021 -0.267295
3.01880 2.48701 8.96996 -0.249766 -2.373463 0.523750
1.75468 6.96337 1.24320 -0.854590 1.087036 3.494492
4.28081 3.78320 4.92560 0.272751 0.091753 0.121362
9.15985 0.39719 8.65528 0.002689 -0.201082 -0.079399
6.86509 2.79882 6.94890 0.256849 0.014388 -0.367445
3.16304 1.89607 1.28622 -3.518067 -0.477383 -1.350499
5.90857 6.93902 4.07707 -0.114527 -0.214329 -0.265925
9.07827 2.62134 5.34633 -0.576989 -0.512705 -0.687549
9.53590 7.37420 9.01448 -0.026821 -0.743566 -1.093266
4.07978 7.01231 1.23955 2.745832 -1.630212 -0.766919
2.03901 5.44266 9.24058 -0.175682 0.105384 -0.064999
4.32909 8.49771 7.66818 -1.144699 0.424588 -0.010502
8.69643 1.39973 3.14152 0.190415 0.561194 0.989881
-----------------------------------------------------------------------------------
total drift: 0.007889 -0.013667 -0.002223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.8361810110 eV
energy without entropy= -31.6347585823 energy(sigma->0) = -31.76904020
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.5 %
volume of typ 3: 0.6 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.978 0.373 0.002 1.352
2 1.331 2.501 0.000 3.832
3 1.329 2.505 0.000 3.833
4 1.322 2.524 0.000 3.847
5 1.330 2.501 0.000 3.831
6 0.880 0.772 0.003 1.655
7 0.904 0.726 0.000 1.630
8 0.902 0.740 0.000 1.641
9 0.893 0.740 0.002 1.635
10 0.082 0.000 0.000 0.082
11 0.083 0.000 0.000 0.083
12 0.093 0.000 0.000 0.093
13 0.095 0.000 0.000 0.095
14 0.089 0.000 0.000 0.089
15 0.105 0.000 0.000 0.105
16 0.093 0.000 0.000 0.093
17 0.090 0.000 0.000 0.090
18 0.088 0.000 0.000 0.088
19 0.120 0.001 0.000 0.120
20 0.094 0.000 0.000 0.094
21 0.093 0.000 0.000 0.093
22 0.090 0.000 0.000 0.090
--------------------------------------------------
tot 11.08 13.38 0.01 24.47
total amount of memory used by VASP MPI-rank0 120911. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1861. kBytes
fftplans : 14303. kBytes
grid : 35296. kBytes
one-center: 67. kBytes
wavefun : 39384. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 149.873
User time (sec): 118.721
System time (sec): 31.152
Elapsed time (sec): 153.019
Maximum memory used (kb): 604316.
Average memory used (kb): N/A
Minor page faults: 182877
Major page faults: 0
Voluntary context switches: 33715