./iterations/neb0_image04_iter209_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:14:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.256 0.488- 6 1.64 5 1.64
2 0.548 0.502 0.420- 6 1.62 8 1.64
3 0.291 0.349 0.677- 5 1.64 7 1.65
4 0.270 0.585 0.560- 18 0.96 7 1.66
5 0.326 0.229 0.570- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.593 0.349 0.445- 11 1.49 12 1.49 2 1.62 1 1.64
7 0.249 0.506 0.705- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.569 0.664 0.400- 15 1.48 16 1.48 17 1.49 2 1.64
9 0.342 0.104 0.649- 5 1.49
10 0.217 0.217 0.469- 5 1.49
11 0.648 0.291 0.319- 6 1.49
12 0.696 0.345 0.553- 6 1.49
13 0.106 0.516 0.749- 7 1.50
14 0.343 0.557 0.808- 7 1.49
15 0.440 0.732 0.424- 8 1.48
16 0.612 0.691 0.260- 8 1.48
17 0.675 0.714 0.493- 8 1.49
18 0.219 0.665 0.543- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 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
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465350070 0.256045930 0.487873460
0.548491470 0.502478900 0.419650530
0.291050740 0.348867780 0.676725200
0.270409440 0.585433090 0.560361090
0.325523020 0.229175330 0.569825760
0.593202390 0.348666860 0.444792640
0.249202790 0.505725030 0.704645180
0.569355700 0.664148940 0.399651410
0.341751510 0.103982380 0.648935200
0.216530220 0.216934990 0.469009340
0.647520520 0.291191490 0.319044830
0.695948910 0.344822020 0.552723220
0.105925860 0.515851210 0.749096470
0.343433940 0.557171190 0.808322540
0.440392260 0.732346410 0.424488200
0.612170990 0.691409160 0.260170760
0.675071680 0.713597910 0.492989810
0.218754520 0.664669250 0.542752510
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
----------------------------------------------------------------------------------------
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)
0.050000000 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
0.050000000 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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 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
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46535007 0.25604593 0.48787346
0.54849147 0.50247890 0.41965053
0.29105074 0.34886778 0.67672520
0.27040944 0.58543309 0.56036109
0.32552302 0.22917533 0.56982576
0.59320239 0.34866686 0.44479264
0.24920279 0.50572503 0.70464518
0.56935570 0.66414894 0.39965141
0.34175151 0.10398238 0.64893520
0.21653022 0.21693499 0.46900934
0.64752052 0.29119149 0.31904483
0.69594891 0.34482202 0.55272322
0.10592586 0.51585121 0.74909647
0.34343394 0.55717119 0.80832254
0.44039226 0.73234641 0.42448820
0.61217099 0.69140916 0.26017076
0.67507168 0.71359791 0.49298981
0.21875452 0.66466925 0.54275251
position of ions in cartesian coordinates (Angst):
4.65350070 2.56045930 4.87873460
5.48491470 5.02478900 4.19650530
2.91050740 3.48867780 6.76725200
2.70409440 5.85433090 5.60361090
3.25523020 2.29175330 5.69825760
5.93202390 3.48666860 4.44792640
2.49202790 5.05725030 7.04645180
5.69355700 6.64148940 3.99651410
3.41751510 1.03982380 6.48935200
2.16530220 2.16934990 4.69009340
6.47520520 2.91191490 3.19044830
6.95948910 3.44822020 5.52723220
1.05925860 5.15851210 7.49096470
3.43433940 5.57171190 8.08322540
4.40392260 7.32346410 4.24488200
6.12170990 6.91409160 2.60170760
6.75071680 7.13597910 4.92989810
2.18754520 6.64669250 5.42752510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 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 70 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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3653361E+03 (-0.1432675E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2708.45290280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86076639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00425945
eigenvalues EBANDS = -273.69659754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.33605086 eV
energy without entropy = 365.34031032 energy(sigma->0) = 365.33747068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3643477E+03 (-0.3527028E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2708.45290280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86076639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00557504
eigenvalues EBANDS = -638.05408238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.98840052 eV
energy without entropy = 0.98282548 energy(sigma->0) = 0.98654217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9690083E+02 (-0.9659945E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2708.45290280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86076639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02500080
eigenvalues EBANDS = -734.97433634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.91242768 eV
energy without entropy = -95.93742848 energy(sigma->0) = -95.92076128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4380436E+01 (-0.4371279E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2708.45290280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86076639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02805514
eigenvalues EBANDS = -739.35782638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29286338 eV
energy without entropy = -100.32091852 energy(sigma->0) = -100.30221509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8460913E-01 (-0.8458328E-01)
number of electron 50.0000082 magnetization
augmentation part 2.6844879 magnetization
Broyden mixing:
rms(total) = 0.22316E+01 rms(broyden)= 0.22305E+01
rms(prec ) = 0.27459E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2708.45290280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86076639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02796909
eigenvalues EBANDS = -739.44234946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37747251 eV
energy without entropy = -100.40544160 energy(sigma->0) = -100.38679554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8713455E+01 (-0.3117737E+01)
number of electron 50.0000069 magnetization
augmentation part 2.1191980 magnetization
Broyden mixing:
rms(total) = 0.11672E+01 rms(broyden)= 0.11668E+01
rms(prec ) = 0.13053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2812.76964175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62029109
PAW double counting = 3112.02083872 -3050.45451344
entropy T*S EENTRO = 0.02558280
eigenvalues EBANDS = -631.64595240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66401752 eV
energy without entropy = -91.68960031 energy(sigma->0) = -91.67254512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8600741E+00 (-0.1780284E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0365667 magnetization
Broyden mixing:
rms(total) = 0.48308E+00 rms(broyden)= 0.48301E+00
rms(prec ) = 0.59425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
1.1223 1.4122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2839.59507523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72491122
PAW double counting = 4732.53379137 -4671.08610022
entropy T*S EENTRO = 0.02599552
eigenvalues EBANDS = -605.94684358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80394345 eV
energy without entropy = -90.82993897 energy(sigma->0) = -90.81260862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4141831E+00 (-0.5491629E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0558333 magnetization
Broyden mixing:
rms(total) = 0.17124E+00 rms(broyden)= 0.17122E+00
rms(prec ) = 0.23686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
2.1762 1.0863 1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2855.91551056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01913125
PAW double counting = 5463.62785804 -5402.19563417
entropy T*S EENTRO = 0.02464790
eigenvalues EBANDS = -590.48963031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38976038 eV
energy without entropy = -90.41440828 energy(sigma->0) = -90.39797635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9343974E-01 (-0.1577373E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0625569 magnetization
Broyden mixing:
rms(total) = 0.49783E-01 rms(broyden)= 0.49756E-01
rms(prec ) = 0.98455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
2.2569 1.1673 1.1673 0.9633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2871.57628705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00300652
PAW double counting = 5782.17905393 -5720.79914437
entropy T*S EENTRO = 0.02566906
eigenvalues EBANDS = -575.66799621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29632064 eV
energy without entropy = -90.32198970 energy(sigma->0) = -90.30487699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9939086E-02 (-0.3811900E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0527179 magnetization
Broyden mixing:
rms(total) = 0.33533E-01 rms(broyden)= 0.33518E-01
rms(prec ) = 0.66331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
2.1088 1.9178 0.8665 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2878.37236433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29317255
PAW double counting = 5808.69166990 -5747.32730528
entropy T*S EENTRO = 0.02551266
eigenvalues EBANDS = -569.13644452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28638156 eV
energy without entropy = -90.31189421 energy(sigma->0) = -90.29488578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2207195E-02 (-0.5627009E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0520044 magnetization
Broyden mixing:
rms(total) = 0.16563E-01 rms(broyden)= 0.16545E-01
rms(prec ) = 0.43145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.4122 2.4122 0.9298 0.9298 1.0653 1.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2881.72458317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35785012
PAW double counting = 5775.30887947 -5713.91804302
entropy T*S EENTRO = 0.02464926
eigenvalues EBANDS = -565.87671888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28858875 eV
energy without entropy = -90.31323801 energy(sigma->0) = -90.29680517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2759303E-02 (-0.3071564E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0528991 magnetization
Broyden mixing:
rms(total) = 0.11992E-01 rms(broyden)= 0.11970E-01
rms(prec ) = 0.27355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
2.5243 2.5243 1.1530 1.1530 0.9995 0.8171 0.8171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2885.01592497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44355821
PAW double counting = 5756.93533289 -5695.52840568
entropy T*S EENTRO = 0.02566811
eigenvalues EBANDS = -562.69095408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29134805 eV
energy without entropy = -90.31701616 energy(sigma->0) = -90.29990409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3283446E-02 (-0.1464279E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0540330 magnetization
Broyden mixing:
rms(total) = 0.92017E-02 rms(broyden)= 0.91963E-02
rms(prec ) = 0.18766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
3.4615 2.4377 1.9223 1.1452 1.1452 1.0091 0.7946 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2886.35864996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45529571
PAW double counting = 5743.69563662 -5682.27779801
entropy T*S EENTRO = 0.02508884
eigenvalues EBANDS = -561.37358217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29463150 eV
energy without entropy = -90.31972034 energy(sigma->0) = -90.30299445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4470359E-02 (-0.1860845E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0532833 magnetization
Broyden mixing:
rms(total) = 0.49893E-02 rms(broyden)= 0.49870E-02
rms(prec ) = 0.93757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
4.1009 2.5226 2.0253 1.1321 1.1321 0.9730 0.9730 0.7426 0.7426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.19548397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48464888
PAW double counting = 5743.80359076 -5682.38439125
entropy T*S EENTRO = 0.02522236
eigenvalues EBANDS = -559.57206612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29910186 eV
energy without entropy = -90.32432422 energy(sigma->0) = -90.30750931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1325928E-02 (-0.2490372E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0529090 magnetization
Broyden mixing:
rms(total) = 0.38745E-02 rms(broyden)= 0.38737E-02
rms(prec ) = 0.72184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
4.6936 2.4966 2.4966 1.2550 1.2550 1.1840 1.1840 0.9626 0.7775 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.37461583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48094668
PAW double counting = 5742.19024390 -5680.77038694
entropy T*S EENTRO = 0.02523714
eigenvalues EBANDS = -559.39123023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30042779 eV
energy without entropy = -90.32566493 energy(sigma->0) = -90.30884017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 729
total energy-change (2. order) :-0.2795721E-02 (-0.9669608E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0532097 magnetization
Broyden mixing:
rms(total) = 0.45018E-02 rms(broyden)= 0.44988E-02
rms(prec ) = 0.62983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
5.3177 2.6834 2.1770 1.4964 1.0822 1.0822 0.9969 0.9969 0.9660 0.7777
0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.63966339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47830978
PAW double counting = 5742.92941405 -5681.50933612
entropy T*S EENTRO = 0.02524376
eigenvalues EBANDS = -559.12656906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30322351 eV
energy without entropy = -90.32846727 energy(sigma->0) = -90.31163809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3516631E-03 (-0.1334109E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0531660 magnetization
Broyden mixing:
rms(total) = 0.31652E-02 rms(broyden)= 0.31651E-02
rms(prec ) = 0.44838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6995
5.6538 2.8710 2.3593 1.6895 0.9765 0.9765 1.1645 1.1645 1.0742 0.9283
0.7678 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.62602082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47479987
PAW double counting = 5741.75872948 -5680.33889717
entropy T*S EENTRO = 0.02524157
eigenvalues EBANDS = -559.13680557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30357517 eV
energy without entropy = -90.32881674 energy(sigma->0) = -90.31198903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.6579193E-03 (-0.2331306E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0529968 magnetization
Broyden mixing:
rms(total) = 0.12777E-02 rms(broyden)= 0.12741E-02
rms(prec ) = 0.20286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7850
6.4257 3.1060 2.4699 1.7088 1.7088 1.0196 1.0196 1.1637 1.1637 0.9364
0.9364 0.7733 0.7733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.67749410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47500395
PAW double counting = 5743.98248476 -5682.56311503
entropy T*S EENTRO = 0.02524300
eigenvalues EBANDS = -559.08573314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30423309 eV
energy without entropy = -90.32947609 energy(sigma->0) = -90.31264742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4924117E-03 (-0.7935114E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0529517 magnetization
Broyden mixing:
rms(total) = 0.11576E-02 rms(broyden)= 0.11569E-02
rms(prec ) = 0.15344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
7.0388 3.5793 2.5191 2.2430 0.9907 0.9907 1.1605 1.1605 1.1999 1.1999
0.7745 0.7745 0.9122 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.63986459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47262839
PAW double counting = 5743.33449651 -5681.91489491
entropy T*S EENTRO = 0.02522640
eigenvalues EBANDS = -559.12169478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30472550 eV
energy without entropy = -90.32995190 energy(sigma->0) = -90.31313430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1159446E-03 (-0.9412765E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0530290 magnetization
Broyden mixing:
rms(total) = 0.75680E-03 rms(broyden)= 0.75675E-03
rms(prec ) = 0.10123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
7.3661 4.0289 2.4577 2.4577 1.4745 1.4745 1.0453 1.0453 1.1514 1.1514
0.7735 0.7735 0.9961 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.62179456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47127998
PAW double counting = 5742.78571180 -5681.36581357
entropy T*S EENTRO = 0.02523191
eigenvalues EBANDS = -559.13883448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30484145 eV
energy without entropy = -90.33007336 energy(sigma->0) = -90.31325208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.9440065E-04 (-0.3062835E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0530557 magnetization
Broyden mixing:
rms(total) = 0.61229E-03 rms(broyden)= 0.61153E-03
rms(prec ) = 0.79170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8750
7.5327 4.4727 2.7046 2.4675 1.7949 1.0575 1.0575 1.1758 1.1758 1.0080
1.0080 1.1187 0.9837 0.8952 0.7739 0.7739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.61630395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47108685
PAW double counting = 5742.47288166 -5681.05290443
entropy T*S EENTRO = 0.02523859
eigenvalues EBANDS = -559.14431205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30493585 eV
energy without entropy = -90.33017444 energy(sigma->0) = -90.31334871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3226288E-04 (-0.4641722E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0530122 magnetization
Broyden mixing:
rms(total) = 0.26910E-03 rms(broyden)= 0.26902E-03
rms(prec ) = 0.34342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
7.7116 4.6764 2.7412 2.5513 2.0760 1.0680 1.0680 1.0538 1.0538 1.2648
1.1290 1.1290 0.7734 0.7734 0.9709 0.9709 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.62319057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47176065
PAW double counting = 5742.62580533 -5681.20593285
entropy T*S EENTRO = 0.02523185
eigenvalues EBANDS = -559.13801998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30496811 eV
energy without entropy = -90.33019996 energy(sigma->0) = -90.31337873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1134827E-04 (-0.3851580E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0530298 magnetization
Broyden mixing:
rms(total) = 0.17049E-03 rms(broyden)= 0.17025E-03
rms(prec ) = 0.22291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8631
7.7709 4.8213 2.9482 2.5285 2.1736 1.0747 1.0747 1.1525 1.1525 1.0230
1.0230 1.1836 1.1836 1.1276 0.7722 0.7722 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.62139244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47174673
PAW double counting = 5742.52348294 -5681.10357022
entropy T*S EENTRO = 0.02523144
eigenvalues EBANDS = -559.13985538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30497946 eV
energy without entropy = -90.33021090 energy(sigma->0) = -90.31338994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3483974E-05 (-0.9379041E-07)
number of electron 50.0000068 magnetization
augmentation part 2.0530298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.90422628
-Hartree energ DENC = -2888.62243015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47179084
PAW double counting = 5742.51917719 -5681.09930744
entropy T*S EENTRO = 0.02523124
eigenvalues EBANDS = -559.13882209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30498294 eV
energy without entropy = -90.33021418 energy(sigma->0) = -90.31339335
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6474 2 -79.6298 3 -79.5656 4 -79.5080 5 -93.0733
6 -93.0254 7 -92.9704 8 -92.6235 9 -39.6000 10 -39.5828
11 -39.5663 12 -39.5805 13 -39.5047 14 -39.4209 15 -39.6012
16 -39.5913 17 -39.6177 18 -44.0157
E-fermi : -5.6817 XC(G=0): -2.6637 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1535 2.00000
2 -23.9381 2.00000
3 -23.5950 2.00000
4 -23.2700 2.00000
5 -14.0920 2.00000
6 -13.4002 2.00000
7 -12.5072 2.00000
8 -11.4540 2.00000
9 -10.4255 2.00000
10 -9.8474 2.00000
11 -9.3345 2.00000
12 -9.2952 2.00000
13 -8.7949 2.00000
14 -8.6903 2.00000
15 -8.3781 2.00000
16 -8.0634 2.00000
17 -7.8289 2.00000
18 -7.2579 2.00000
19 -7.1722 2.00000
20 -7.0931 2.00000
21 -6.6854 2.00000
22 -6.3905 2.00001
23 -6.1789 2.00246
24 -5.8813 2.04981
25 -5.8296 1.94568
26 -0.0691 0.00000
27 0.2028 0.00000
28 0.4828 0.00000
29 0.6517 0.00000
30 0.9709 0.00000
31 1.1571 0.00000
32 1.4066 0.00000
33 1.5099 0.00000
34 1.6097 0.00000
35 1.8110 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1541 2.00000
2 -23.9385 2.00000
3 -23.5955 2.00000
4 -23.2705 2.00000
5 -14.0922 2.00000
6 -13.4004 2.00000
7 -12.5075 2.00000
8 -11.4549 2.00000
9 -10.4242 2.00000
10 -9.8482 2.00000
11 -9.3366 2.00000
12 -9.2965 2.00000
13 -8.7948 2.00000
14 -8.6889 2.00000
15 -8.3785 2.00000
16 -8.0647 2.00000
17 -7.8296 2.00000
18 -7.2576 2.00000
19 -7.1723 2.00000
20 -7.0951 2.00000
21 -6.6866 2.00000
22 -6.3927 2.00001
23 -6.1800 2.00241
24 -5.8782 2.04644
25 -5.8349 1.96151
26 0.1272 0.00000
27 0.2522 0.00000
28 0.4799 0.00000
29 0.5675 0.00000
30 0.9014 0.00000
31 1.0101 0.00000
32 1.3445 0.00000
33 1.4332 0.00000
34 1.6448 0.00000
35 1.7028 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1539 2.00000
2 -23.9385 2.00000
3 -23.5956 2.00000
4 -23.2707 2.00000
5 -14.0918 2.00000
6 -13.4005 2.00000
7 -12.5089 2.00000
8 -11.4548 2.00000
9 -10.4209 2.00000
10 -9.8501 2.00000
11 -9.3407 2.00000
12 -9.2954 2.00000
13 -8.7944 2.00000
14 -8.6846 2.00000
15 -8.3802 2.00000
16 -8.0651 2.00000
17 -7.8338 2.00000
18 -7.2536 2.00000
19 -7.1755 2.00000
20 -7.0945 2.00000
21 -6.6859 2.00000
22 -6.3872 2.00001
23 -6.1832 2.00224
24 -5.8824 2.05091
25 -5.8266 1.93626
26 0.0076 0.00000
27 0.2650 0.00000
28 0.4797 0.00000
29 0.6982 0.00000
30 0.8844 0.00000
31 1.0384 0.00000
32 1.1285 0.00000
33 1.5804 0.00000
34 1.7298 0.00000
35 1.7597 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1541 2.00000
2 -23.9385 2.00000
3 -23.5954 2.00000
4 -23.2706 2.00000
5 -14.0923 2.00000
6 -13.4004 2.00000
7 -12.5076 2.00000
8 -11.4547 2.00000
9 -10.4255 2.00000
10 -9.8479 2.00000
11 -9.3347 2.00000
12 -9.2961 2.00000
13 -8.7951 2.00000
14 -8.6906 2.00000
15 -8.3784 2.00000
16 -8.0649 2.00000
17 -7.8293 2.00000
18 -7.2583 2.00000
19 -7.1725 2.00000
20 -7.0944 2.00000
21 -6.6863 2.00000
22 -6.3909 2.00001
23 -6.1799 2.00241
24 -5.8815 2.04999
25 -5.8310 1.95018
26 -0.0150 0.00000
27 0.2291 0.00000
28 0.5474 0.00000
29 0.6924 0.00000
30 0.7216 0.00000
31 1.2478 0.00000
32 1.3540 0.00000
33 1.4398 0.00000
34 1.5967 0.00000
35 1.6638 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1539 2.00000
2 -23.9384 2.00000
3 -23.5956 2.00000
4 -23.2706 2.00000
5 -14.0918 2.00000
6 -13.4005 2.00000
7 -12.5088 2.00000
8 -11.4549 2.00000
9 -10.4191 2.00000
10 -9.8505 2.00000
11 -9.3419 2.00000
12 -9.2964 2.00000
13 -8.7937 2.00000
14 -8.6825 2.00000
15 -8.3802 2.00000
16 -8.0659 2.00000
17 -7.8340 2.00000
18 -7.2527 2.00000
19 -7.1751 2.00000
20 -7.0959 2.00000
21 -6.6863 2.00000
22 -6.3889 2.00001
23 -6.1835 2.00223
24 -5.8786 2.04685
25 -5.8308 1.94939
26 0.1932 0.00000
27 0.3235 0.00000
28 0.5282 0.00000
29 0.5687 0.00000
30 0.8296 0.00000
31 1.0287 0.00000
32 1.1935 0.00000
33 1.3785 0.00000
34 1.4330 0.00000
35 1.7215 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1539 2.00000
2 -23.9386 2.00000
3 -23.5954 2.00000
4 -23.2706 2.00000
5 -14.0918 2.00000
6 -13.4004 2.00000
7 -12.5089 2.00000
8 -11.4548 2.00000
9 -10.4205 2.00000
10 -9.8503 2.00000
11 -9.3404 2.00000
12 -9.2959 2.00000
13 -8.7940 2.00000
14 -8.6842 2.00000
15 -8.3800 2.00000
16 -8.0661 2.00000
17 -7.8336 2.00000
18 -7.2533 2.00000
19 -7.1749 2.00000
20 -7.0948 2.00000
21 -6.6857 2.00000
22 -6.3869 2.00001
23 -6.1836 2.00222
24 -5.8822 2.05076
25 -5.8273 1.93858
26 0.0272 0.00000
27 0.3180 0.00000
28 0.5083 0.00000
29 0.7016 0.00000
30 0.8521 0.00000
31 0.9886 0.00000
32 1.2979 0.00000
33 1.4364 0.00000
34 1.5317 0.00000
35 1.6322 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1541 2.00000
2 -23.9385 2.00000
3 -23.5953 2.00000
4 -23.2706 2.00000
5 -14.0923 2.00000
6 -13.4004 2.00000
7 -12.5076 2.00000
8 -11.4549 2.00000
9 -10.4238 2.00000
10 -9.8485 2.00000
11 -9.3363 2.00000
12 -9.2970 2.00000
13 -8.7944 2.00000
14 -8.6885 2.00000
15 -8.3785 2.00000
16 -8.0656 2.00000
17 -7.8295 2.00000
18 -7.2571 2.00000
19 -7.1721 2.00000
20 -7.0957 2.00000
21 -6.6866 2.00000
22 -6.3923 2.00001
23 -6.1801 2.00240
24 -5.8777 2.04578
25 -5.8355 1.96322
26 0.1205 0.00000
27 0.2850 0.00000
28 0.5544 0.00000
29 0.6756 0.00000
30 0.9411 0.00000
31 0.9563 0.00000
32 1.2297 0.00000
33 1.3590 0.00000
34 1.5109 0.00000
35 1.6413 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1535 2.00000
2 -23.9382 2.00000
3 -23.5951 2.00000
4 -23.2703 2.00000
5 -14.0917 2.00000
6 -13.4003 2.00000
7 -12.5087 2.00000
8 -11.4546 2.00000
9 -10.4186 2.00000
10 -9.8505 2.00000
11 -9.3415 2.00000
12 -9.2965 2.00000
13 -8.7930 2.00000
14 -8.6820 2.00000
15 -8.3796 2.00000
16 -8.0664 2.00000
17 -7.8335 2.00000
18 -7.2517 2.00000
19 -7.1739 2.00000
20 -7.0957 2.00000
21 -6.6855 2.00000
22 -6.3878 2.00001
23 -6.1833 2.00224
24 -5.8779 2.04600
25 -5.8310 1.94997
26 0.1753 0.00000
27 0.3656 0.00000
28 0.5783 0.00000
29 0.5995 0.00000
30 0.8836 0.00000
31 1.0677 0.00000
32 1.1635 0.00000
33 1.3380 0.00000
34 1.4937 0.00000
35 1.6338 0.00000
--------------------------------------------------------------------------------------------------------
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
13.675 -16.755 -0.032 -0.019 0.005 0.041 0.024 -0.006
-16.755 20.559 0.041 0.024 -0.006 -0.052 -0.030 0.008
-0.032 0.041 -10.245 0.020 -0.053 12.654 -0.027 0.071
-0.019 0.024 0.020 -10.239 0.058 -0.027 12.646 -0.078
0.005 -0.006 -0.053 0.058 -10.333 0.071 -0.078 12.771
0.041 -0.052 12.654 -0.027 0.071 -15.549 0.036 -0.095
0.024 -0.030 -0.027 12.646 -0.078 0.036 -15.538 0.104
-0.006 0.008 0.071 -0.078 12.771 -0.095 0.104 -15.706
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.113 0.063 -0.015 0.045 0.026 -0.006
0.578 0.139 0.105 0.061 -0.015 0.020 0.012 -0.003
0.113 0.105 2.284 -0.044 0.108 0.289 -0.028 0.073
0.063 0.061 -0.044 2.281 -0.116 -0.028 0.282 -0.080
-0.015 -0.015 0.108 -0.116 2.465 0.073 -0.080 0.409
0.045 0.020 0.289 -0.028 0.073 0.041 -0.008 0.021
0.026 0.012 -0.028 0.282 -0.080 -0.008 0.040 -0.022
-0.006 -0.003 0.073 -0.080 0.409 0.021 -0.022 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 205.52690 1030.71395 -321.33869 -39.94353 -150.71083 -593.11464
Hartree 952.83237 1428.04690 507.74948 -17.90063 -94.43957 -431.55260
E(xc) -204.37931 -203.43112 -204.52733 -0.10754 -0.17349 -0.34435
Local -1746.42622 -3001.77355 -780.44011 47.66315 237.15048 1013.67640
n-local 15.93100 15.66708 16.30431 -0.57472 -0.09353 0.60763
augment 7.88606 6.13025 8.06652 0.72244 0.39862 0.31858
Kinetic 757.99744 714.63994 763.64859 9.90591 7.56154 10.20675
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0987047 -2.4734954 -3.0041785 -0.2349231 -0.3067748 -0.2022305
in kB -4.9646745 -3.9629782 -4.8132267 -0.3763885 -0.4915076 -0.3240092
external PRESSURE = -4.5802931 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 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
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.461E+02 0.165E+03 0.640E+02 0.480E+02 -.178E+03 -.717E+02 -.198E+01 0.133E+02 0.784E+01 0.165E-03 -.550E-03 -.894E-04
-.517E+02 -.599E+02 0.802E+02 0.380E+02 0.594E+02 -.814E+02 0.137E+02 0.692E+00 0.119E+01 0.496E-03 -.221E-05 0.181E-03
0.670E+02 0.824E+02 -.163E+03 -.653E+02 -.894E+02 0.179E+03 -.180E+01 0.714E+01 -.156E+02 -.926E-04 -.258E-03 0.104E-04
0.608E+02 -.119E+03 0.683E+02 -.346E+02 0.101E+03 -.885E+02 -.261E+02 0.182E+02 0.205E+02 0.591E-03 -.374E-03 -.180E-03
0.880E+02 0.152E+03 0.439E+01 -.903E+02 -.155E+03 -.484E+01 0.237E+01 0.288E+01 0.470E+00 -.128E-03 -.313E-03 0.181E-04
-.158E+03 0.685E+02 0.387E+02 0.162E+03 -.693E+02 -.393E+02 -.374E+01 0.520E+00 0.602E+00 0.487E-03 -.116E-02 0.141E-03
0.771E+02 -.711E+02 -.153E+03 -.779E+02 0.735E+02 0.155E+03 0.890E+00 -.240E+01 -.220E+01 0.930E-04 0.215E-03 -.432E-03
-.516E+02 -.145E+03 0.457E+02 0.519E+02 0.148E+03 -.466E+02 -.284E+00 -.363E+01 0.860E+00 0.749E-04 0.121E-02 -.886E-04
0.285E+01 0.446E+02 -.246E+02 -.250E+01 -.472E+02 0.262E+02 -.352E+00 0.265E+01 -.169E+01 -.175E-04 -.462E-04 -.125E-04
0.402E+02 0.202E+02 0.307E+02 -.426E+02 -.204E+02 -.328E+02 0.230E+01 0.249E+00 0.215E+01 0.382E-05 -.488E-04 0.135E-04
-.284E+02 0.227E+02 0.410E+02 0.296E+02 -.239E+02 -.437E+02 -.116E+01 0.124E+01 0.269E+01 0.380E-04 -.121E-03 0.150E-04
-.433E+02 0.878E+01 -.275E+02 0.455E+02 -.887E+01 0.298E+02 -.217E+01 0.843E-01 -.226E+01 0.389E-04 -.830E-04 -.125E-04
0.440E+02 -.848E+01 -.255E+02 -.468E+02 0.862E+01 0.264E+02 0.293E+01 -.197E+00 -.906E+00 -.323E-04 -.224E-04 0.986E-05
-.175E+02 -.218E+02 -.441E+02 0.194E+02 0.228E+02 0.462E+02 -.201E+01 -.107E+01 -.218E+01 0.196E-04 0.309E-04 0.512E-05
0.179E+02 -.354E+02 0.772E+01 -.208E+02 0.369E+02 -.714E+01 0.280E+01 -.141E+01 -.553E+00 0.934E-05 0.968E-04 0.223E-04
-.158E+02 -.191E+02 0.394E+02 0.167E+02 0.197E+02 -.425E+02 -.892E+00 -.583E+00 0.295E+01 -.229E-05 0.109E-03 0.811E-05
-.320E+02 -.252E+02 -.178E+02 0.341E+02 0.263E+02 0.198E+02 -.218E+01 -.102E+01 -.192E+01 -.473E-04 0.726E-04 -.328E-04
0.596E+02 -.883E+02 0.224E+02 -.643E+02 0.956E+02 -.242E+02 0.446E+01 -.704E+01 0.180E+01 0.299E-03 -.357E-03 0.811E-04
-----------------------------------------------------------------------------------------------
0.133E+02 -.296E+02 -.137E+02 -.142E-13 -.426E-13 0.817E-13 -.133E+02 0.296E+02 0.137E+02 0.199E-02 -.161E-02 -.342E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65350 2.56046 4.87873 -0.077774 0.013329 0.108364
5.48491 5.02479 4.19651 -0.050557 0.144052 -0.051912
2.91051 3.48868 6.76725 -0.060303 0.082558 0.010937
2.70409 5.85433 5.60361 0.077451 -0.338874 0.277126
3.25523 2.29175 5.69826 0.028584 0.075058 0.026302
5.93202 3.48667 4.44793 0.138269 -0.273660 0.012597
2.49203 5.05725 7.04645 0.024264 -0.073366 -0.159427
5.69356 6.64149 3.99651 0.039364 0.000528 0.025739
3.41752 1.03982 6.48935 -0.002516 0.029710 -0.039060
2.16530 2.16935 4.69009 -0.015038 -0.000792 0.019008
6.47521 2.91191 3.19045 0.008304 -0.018329 -0.064837
6.95949 3.44822 5.52723 -0.009201 -0.007741 0.058563
1.05926 5.15851 7.49096 0.206762 -0.054516 -0.029958
3.43434 5.57171 8.08323 -0.100127 -0.018865 -0.027168
4.40392 7.32346 4.24488 -0.030898 0.127979 0.026972
6.12171 6.91409 2.60171 0.079832 0.013903 -0.154669
6.75072 7.13598 4.92990 -0.034076 0.015150 0.022930
2.18755 6.64669 5.42753 -0.222340 0.283873 -0.061508
-----------------------------------------------------------------------------------
total drift: 0.022419 -0.002497 0.010934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3049829417 eV
energy without entropy= -90.3302141814 energy(sigma->0) = -90.31339335
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.004 4.218
2 1.231 2.989 0.004 4.224
3 1.234 2.976 0.005 4.215
4 1.244 2.952 0.011 4.207
5 0.669 0.952 0.307 1.929
6 0.669 0.966 0.321 1.955
7 0.672 0.950 0.294 1.916
8 0.687 0.984 0.207 1.878
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.16 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.981
User time (sec): 161.057
System time (sec): 0.924
Elapsed time (sec): 162.151
Maximum memory used (kb): 894908.
Average memory used (kb): N/A
Minor page faults: 162832
Major page faults: 0
Voluntary context switches: 2710