./iterations/neb0_image05_iter230_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 07:13:55
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 0.474 0.251 0.491- 6 1.64 5 1.65
2 0.570 0.503 0.508- 6 1.65 8 1.65
3 0.273 0.366 0.632- 5 1.63 7 1.64
4 0.173 0.603 0.530- 18 1.01 7 1.67
5 0.326 0.229 0.560- 9 1.48 10 1.49 3 1.63 1 1.65
6 0.606 0.347 0.470- 12 1.48 11 1.49 1 1.64 2 1.65
7 0.237 0.523 0.662- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.571 0.656 0.449- 15 1.50 17 1.50 16 1.51 2 1.65
9 0.338 0.122 0.662- 5 1.48
10 0.230 0.184 0.455- 5 1.49
11 0.647 0.338 0.327- 6 1.49
12 0.712 0.297 0.560- 6 1.48
13 0.137 0.525 0.772- 7 1.49
14 0.364 0.594 0.692- 7 1.48
15 0.496 0.740 0.549- 8 1.50
16 0.497 0.657 0.318- 8 1.51
17 0.711 0.707 0.428- 8 1.50
18 0.247 0.631 0.467- 4 1.01
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)
0.474295570 0.251193010 0.491175450
0.570073970 0.502632510 0.508253660
0.272809090 0.365733410 0.632387420
0.173092790 0.602873390 0.529897520
0.325997420 0.229235630 0.559853720
0.605681690 0.346575380 0.469999610
0.237191390 0.523199210 0.661647280
0.571472710 0.656478930 0.448804310
0.338115610 0.122022530 0.661657760
0.229719930 0.184012650 0.455306950
0.646778180 0.337771730 0.326881260
0.712453860 0.297103770 0.560233770
0.136552140 0.524574740 0.771512670
0.363650940 0.593929290 0.691551010
0.496173170 0.739825100 0.548579870
0.497119740 0.657146230 0.317919020
0.711484860 0.707191530 0.428241190
0.247422940 0.631019000 0.467155710
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)
0.47429557 0.25119301 0.49117545
0.57007397 0.50263251 0.50825366
0.27280909 0.36573341 0.63238742
0.17309279 0.60287339 0.52989752
0.32599742 0.22923563 0.55985372
0.60568169 0.34657538 0.46999961
0.23719139 0.52319921 0.66164728
0.57147271 0.65647893 0.44880431
0.33811561 0.12202253 0.66165776
0.22971993 0.18401265 0.45530695
0.64677818 0.33777173 0.32688126
0.71245386 0.29710377 0.56023377
0.13655214 0.52457474 0.77151267
0.36365094 0.59392929 0.69155101
0.49617317 0.73982510 0.54857987
0.49711974 0.65714623 0.31791902
0.71148486 0.70719153 0.42824119
0.24742294 0.63101900 0.46715571
position of ions in cartesian coordinates (Angst):
4.74295570 2.51193010 4.91175450
5.70073970 5.02632510 5.08253660
2.72809090 3.65733410 6.32387420
1.73092790 6.02873390 5.29897520
3.25997420 2.29235630 5.59853720
6.05681690 3.46575380 4.69999610
2.37191390 5.23199210 6.61647280
5.71472710 6.56478930 4.48804310
3.38115610 1.22022530 6.61657760
2.29719930 1.84012650 4.55306950
6.46778180 3.37771730 3.26881260
7.12453860 2.97103770 5.60233770
1.36552140 5.24574740 7.71512670
3.63650940 5.93929290 6.91551010
4.96173170 7.39825100 5.48579870
4.97119740 6.57146230 3.17919020
7.11484860 7.07191530 4.28241190
2.47422940 6.31019000 4.67155710
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1344
Maximum index for augmentation-charges 4056 (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 : 624
total energy-change (2. order) : 0.3666535E+03 (-0.1429039E+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 = 911.22293798
-Hartree energ DENC = -2708.37051740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81629511
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00405713
eigenvalues EBANDS = -268.74412600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.65346481 eV
energy without entropy = 366.64940768 energy(sigma->0) = 366.65211243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3639974E+03 (-0.3506373E+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 = 911.22293798
-Hartree energ DENC = -2708.37051740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81629511
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00264594
eigenvalues EBANDS = -632.74012211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.65605751 eV
energy without entropy = 2.65341157 energy(sigma->0) = 2.65517553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9798356E+02 (-0.9763901E+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 = 911.22293798
-Hartree energ DENC = -2708.37051740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81629511
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01605620
eigenvalues EBANDS = -730.73709039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.32750052 eV
energy without entropy = -95.34355671 energy(sigma->0) = -95.33285258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4590263E+01 (-0.4579777E+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 = 911.22293798
-Hartree energ DENC = -2708.37051740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81629511
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02100173
eigenvalues EBANDS = -735.33229895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.91776354 eV
energy without entropy = -99.93876527 energy(sigma->0) = -99.92476412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9345718E-01 (-0.9341336E-01)
number of electron 50.0000043 magnetization
augmentation part 2.6552581 magnetization
Broyden mixing:
rms(total) = 0.22058E+01 rms(broyden)= 0.22047E+01
rms(prec ) = 0.27138E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2708.37051740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81629511
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02068708
eigenvalues EBANDS = -735.42544147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01122072 eV
energy without entropy = -100.03190779 energy(sigma->0) = -100.01811641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8485946E+01 (-0.3068620E+01)
number of electron 50.0000036 magnetization
augmentation part 2.0901515 magnetization
Broyden mixing:
rms(total) = 0.11621E+01 rms(broyden)= 0.11617E+01
rms(prec ) = 0.12952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2810.11062400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51014571
PAW double counting = 3089.61507157 -3027.99654669
entropy T*S EENTRO = 0.02770768
eigenvalues EBANDS = -630.42911861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52527517 eV
energy without entropy = -91.55298286 energy(sigma->0) = -91.53451107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8109851E+00 (-0.1726224E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0087361 magnetization
Broyden mixing:
rms(total) = 0.48204E+00 rms(broyden)= 0.48197E+00
rms(prec ) = 0.58758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
1.1284 1.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2835.38565972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.53542136
PAW double counting = 4675.27426793 -4613.74015984
entropy T*S EENTRO = 0.02363007
eigenvalues EBANDS = -606.27987907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71429010 eV
energy without entropy = -90.73792017 energy(sigma->0) = -90.72216679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3756032E+00 (-0.5529164E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0311492 magnetization
Broyden mixing:
rms(total) = 0.16451E+00 rms(broyden)= 0.16449E+00
rms(prec ) = 0.22502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1991 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2850.54401577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77757745
PAW double counting = 5397.73292699 -5336.20403611
entropy T*S EENTRO = 0.01971299
eigenvalues EBANDS = -591.97894164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33868691 eV
energy without entropy = -90.35839990 energy(sigma->0) = -90.34525790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8314526E-01 (-0.1306022E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0340847 magnetization
Broyden mixing:
rms(total) = 0.42961E-01 rms(broyden)= 0.42937E-01
rms(prec ) = 0.85400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
2.3702 1.1078 1.1078 1.4853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2866.25879282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78122639
PAW double counting = 5698.22332031 -5636.75252196
entropy T*S EENTRO = 0.01953787
eigenvalues EBANDS = -577.12640060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25554164 eV
energy without entropy = -90.27507951 energy(sigma->0) = -90.26205427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6684440E-02 (-0.4279738E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0236005 magnetization
Broyden mixing:
rms(total) = 0.31390E-01 rms(broyden)= 0.31372E-01
rms(prec ) = 0.55185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
2.2926 2.2926 0.9456 1.1456 1.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2874.69090391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13502055
PAW double counting = 5734.01841225 -5672.56198083
entropy T*S EENTRO = 0.02098976
eigenvalues EBANDS = -569.02848418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24885720 eV
energy without entropy = -90.26984696 energy(sigma->0) = -90.25585379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3332388E-02 (-0.7971937E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0275888 magnetization
Broyden mixing:
rms(total) = 0.12921E-01 rms(broyden)= 0.12911E-01
rms(prec ) = 0.33623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.6201 1.9940 1.0021 1.2376 1.2152 1.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2875.82116412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07925834
PAW double counting = 5677.21947148 -5615.72661809
entropy T*S EENTRO = 0.02335449
eigenvalues EBANDS = -567.88458087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25218959 eV
energy without entropy = -90.27554408 energy(sigma->0) = -90.25997442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1662640E-02 (-0.5657043E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0297190 magnetization
Broyden mixing:
rms(total) = 0.13217E-01 rms(broyden)= 0.13202E-01
rms(prec ) = 0.27438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
2.5844 2.3616 1.1549 1.1549 1.0590 1.0590 0.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2878.36720074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16365430
PAW double counting = 5683.89588660 -5622.39789236
entropy T*S EENTRO = 0.02570571
eigenvalues EBANDS = -565.43209490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25385223 eV
energy without entropy = -90.27955794 energy(sigma->0) = -90.26242080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1634765E-02 (-0.1662528E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0283291 magnetization
Broyden mixing:
rms(total) = 0.87448E-02 rms(broyden)= 0.87401E-02
rms(prec ) = 0.19917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6185
2.8601 2.8601 1.7365 1.1616 1.1616 0.9545 1.1614 1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2879.23190367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15807683
PAW double counting = 5670.50826660 -5609.00763406
entropy T*S EENTRO = 0.02679579
eigenvalues EBANDS = -564.56717766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25548700 eV
energy without entropy = -90.28228279 energy(sigma->0) = -90.26441893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4629361E-02 (-0.2765075E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0267939 magnetization
Broyden mixing:
rms(total) = 0.20978E-01 rms(broyden)= 0.20930E-01
rms(prec ) = 0.32145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
3.0354 2.5431 1.3692 1.3692 1.1508 1.1508 0.9016 0.9016 0.5311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.08718452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19128014
PAW double counting = 5675.63542432 -5614.13308184
entropy T*S EENTRO = 0.02513470
eigenvalues EBANDS = -562.74977833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26011636 eV
energy without entropy = -90.28525106 energy(sigma->0) = -90.26849459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.8450832E-03 (-0.9071731E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0265423 magnetization
Broyden mixing:
rms(total) = 0.14009E-01 rms(broyden)= 0.14005E-01
rms(prec ) = 0.20350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
3.1707 2.5682 1.4792 1.4792 1.1611 1.1611 0.9377 0.8515 0.8515 0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.03184173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19245198
PAW double counting = 5674.71737759 -5613.21541146
entropy T*S EENTRO = 0.02568242
eigenvalues EBANDS = -562.80561924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25927127 eV
energy without entropy = -90.28495369 energy(sigma->0) = -90.26783208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.6035049E-03 (-0.5700600E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0266239 magnetization
Broyden mixing:
rms(total) = 0.61478E-02 rms(broyden)= 0.61291E-02
rms(prec ) = 0.97476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
3.9021 2.6301 2.0198 1.1469 1.1469 1.1340 1.1340 0.9320 0.9240 0.9240
0.4852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.12440438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19161821
PAW double counting = 5672.30211174 -5610.80043240
entropy T*S EENTRO = 0.02612796
eigenvalues EBANDS = -562.71298507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25987478 eV
energy without entropy = -90.28600274 energy(sigma->0) = -90.26858410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1575527E-02 (-0.5105513E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0276247 magnetization
Broyden mixing:
rms(total) = 0.49227E-02 rms(broyden)= 0.49210E-02
rms(prec ) = 0.82156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
4.5558 2.7343 2.4203 1.4057 1.4057 0.9459 0.9459 1.1889 1.1889 0.9398
0.6794 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.46590401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19212684
PAW double counting = 5671.54510536 -5610.04074091
entropy T*S EENTRO = 0.02587810
eigenvalues EBANDS = -562.37600486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26145031 eV
energy without entropy = -90.28732841 energy(sigma->0) = -90.27007634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1635262E-02 (-0.3193370E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0282514 magnetization
Broyden mixing:
rms(total) = 0.31799E-02 rms(broyden)= 0.31713E-02
rms(prec ) = 0.42789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6224
5.5517 2.7670 2.3139 1.5565 1.5565 0.9321 0.9321 1.1214 1.1214 0.9391
0.9391 0.8272 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.62041133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19052286
PAW double counting = 5672.99056033 -5611.48581222
entropy T*S EENTRO = 0.02623923
eigenvalues EBANDS = -562.22227360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26308557 eV
energy without entropy = -90.28932480 energy(sigma->0) = -90.27183198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3781678E-03 (-0.1008934E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0276497 magnetization
Broyden mixing:
rms(total) = 0.30773E-02 rms(broyden)= 0.30746E-02
rms(prec ) = 0.39637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
5.7892 2.7827 2.4414 1.5367 1.5367 0.9926 0.9926 1.1307 1.1307 0.9575
0.8806 0.8806 0.7429 0.5350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.72102159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19375643
PAW double counting = 5674.33711760 -5612.83374388
entropy T*S EENTRO = 0.02633629
eigenvalues EBANDS = -562.12399776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26346374 eV
energy without entropy = -90.28980003 energy(sigma->0) = -90.27224250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.2430843E-03 (-0.2253518E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0275771 magnetization
Broyden mixing:
rms(total) = 0.21733E-02 rms(broyden)= 0.21732E-02
rms(prec ) = 0.28472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
6.5845 3.1784 2.6298 1.8493 1.8493 0.9295 0.9295 1.2100 1.2100 1.0158
1.0158 1.0153 0.8471 0.8471 0.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.73012616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19330483
PAW double counting = 5675.78968531 -5614.28592694
entropy T*S EENTRO = 0.02628786
eigenvalues EBANDS = -562.11502089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26370682 eV
energy without entropy = -90.28999468 energy(sigma->0) = -90.27246944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3842617E-03 (-0.8003127E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0274644 magnetization
Broyden mixing:
rms(total) = 0.64599E-03 rms(broyden)= 0.64258E-03
rms(prec ) = 0.88393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
7.3914 3.5487 2.5458 2.1981 1.6438 1.6438 0.9386 0.9386 1.0006 1.0006
1.0692 1.0692 0.8979 0.8979 0.8407 0.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.73338188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19223795
PAW double counting = 5677.09189378 -5615.58821504
entropy T*S EENTRO = 0.02625038
eigenvalues EBANDS = -562.11096544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26409108 eV
energy without entropy = -90.29034146 energy(sigma->0) = -90.27284121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.5950395E-04 (-0.1879383E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0274790 magnetization
Broyden mixing:
rms(total) = 0.91761E-03 rms(broyden)= 0.91727E-03
rms(prec ) = 0.11466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
7.5463 3.5959 2.4140 2.4140 1.7952 1.7952 0.9347 0.9347 0.9573 0.9573
1.0840 1.0840 0.9354 0.9354 0.8990 0.7512 0.5312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.71085305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19085788
PAW double counting = 5676.12201339 -5614.61828343
entropy T*S EENTRO = 0.02625679
eigenvalues EBANDS = -562.13223133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26415059 eV
energy without entropy = -90.29040737 energy(sigma->0) = -90.27290285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2827704E-04 (-0.2950538E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0275142 magnetization
Broyden mixing:
rms(total) = 0.67597E-03 rms(broyden)= 0.67594E-03
rms(prec ) = 0.89790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
7.7974 4.2507 2.6673 2.3457 2.3457 1.5089 1.5089 0.9283 0.9283 1.0162
1.0162 1.0961 1.0961 0.9463 0.9463 0.9211 0.8064 0.5312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.70208938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19040584
PAW double counting = 5675.33975370 -5613.83606942
entropy T*S EENTRO = 0.02625043
eigenvalues EBANDS = -562.14051921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26417886 eV
energy without entropy = -90.29042929 energy(sigma->0) = -90.27292900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2539420E-04 (-0.9412058E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0275666 magnetization
Broyden mixing:
rms(total) = 0.30542E-03 rms(broyden)= 0.30430E-03
rms(prec ) = 0.37404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7616
7.8385 4.3536 2.6203 2.5079 1.8818 1.8818 0.9291 0.9291 1.2679 1.2679
1.0429 1.0429 0.9656 0.9656 1.0160 0.8616 0.8616 0.5312 0.7052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.69382418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19021650
PAW double counting = 5674.78473152 -5613.28112598
entropy T*S EENTRO = 0.02627018
eigenvalues EBANDS = -562.14856147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26420426 eV
energy without entropy = -90.29047444 energy(sigma->0) = -90.27296099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1681722E-05 (-0.3632322E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0275666 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.22293798
-Hartree energ DENC = -2881.69513208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19028647
PAW double counting = 5674.94191017 -5613.43829429
entropy T*S EENTRO = 0.02627808
eigenvalues EBANDS = -562.14734346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26420594 eV
energy without entropy = -90.29048402 energy(sigma->0) = -90.27296530
--------------------------------------------------------------------------------------------------------
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 -79.7928 2 -79.8118 3 -79.6075 4 -79.4077 5 -93.1680
6 -93.2233 7 -92.7976 8 -92.9423 9 -39.6791 10 -39.7195
11 -39.7807 12 -39.7783 13 -39.5105 14 -39.2733 15 -39.8228
16 -39.8413 17 -39.8874 18 -43.3592
E-fermi : -5.7992 XC(G=0): -2.6393 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2058 2.00000
2 -23.8607 2.00000
3 -23.6193 2.00000
4 -23.3040 2.00000
5 -14.1174 2.00000
6 -13.4050 2.00000
7 -12.4027 2.00000
8 -11.3700 2.00000
9 -10.5737 2.00000
10 -9.7087 2.00000
11 -9.6519 2.00000
12 -9.3004 2.00000
13 -8.9264 2.00000
14 -8.7809 2.00000
15 -8.4369 2.00000
16 -8.0888 2.00000
17 -7.8481 2.00000
18 -7.8092 2.00000
19 -7.2341 2.00000
20 -6.8856 2.00000
21 -6.7070 2.00000
22 -6.5797 2.00000
23 -6.2857 2.00311
24 -6.0150 2.06301
25 -5.9436 1.93458
26 -0.1756 0.00000
27 0.0740 0.00000
28 0.3277 0.00000
29 0.5498 0.00000
30 0.7000 0.00000
31 1.2950 0.00000
32 1.3916 0.00000
33 1.5601 0.00000
34 1.6426 0.00000
35 1.8595 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2063 2.00000
2 -23.8612 2.00000
3 -23.6198 2.00000
4 -23.3045 2.00000
5 -14.1176 2.00000
6 -13.4054 2.00000
7 -12.4034 2.00000
8 -11.3696 2.00000
9 -10.5749 2.00000
10 -9.7078 2.00000
11 -9.6508 2.00000
12 -9.3005 2.00000
13 -8.9300 2.00000
14 -8.7820 2.00000
15 -8.4383 2.00000
16 -8.0929 2.00000
17 -7.8445 2.00000
18 -7.8063 2.00000
19 -7.2368 2.00000
20 -6.8880 2.00000
21 -6.7082 2.00000
22 -6.5811 2.00000
23 -6.2862 2.00308
24 -6.0153 2.06317
25 -5.9456 1.94124
26 -0.0681 0.00000
27 0.2010 0.00000
28 0.3066 0.00000
29 0.5488 0.00000
30 0.8083 0.00000
31 0.9386 0.00000
32 1.2119 0.00000
33 1.4832 0.00000
34 1.6244 0.00000
35 1.7104 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2062 2.00000
2 -23.8612 2.00000
3 -23.6199 2.00000
4 -23.3045 2.00000
5 -14.1172 2.00000
6 -13.4056 2.00000
7 -12.4042 2.00000
8 -11.3702 2.00000
9 -10.5701 2.00000
10 -9.7172 2.00000
11 -9.6495 2.00000
12 -9.3000 2.00000
13 -8.9238 2.00000
14 -8.7824 2.00000
15 -8.4394 2.00000
16 -8.0954 2.00000
17 -7.8503 2.00000
18 -7.8042 2.00000
19 -7.2344 2.00000
20 -6.8819 2.00000
21 -6.7121 2.00000
22 -6.5790 2.00000
23 -6.2882 2.00295
24 -6.0132 2.06188
25 -5.9418 1.92870
26 -0.1499 0.00000
27 0.1083 0.00000
28 0.5125 0.00000
29 0.5742 0.00000
30 0.6123 0.00000
31 1.0621 0.00000
32 1.3179 0.00000
33 1.4241 0.00000
34 1.5462 0.00000
35 1.7674 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2063 2.00000
2 -23.8612 2.00000
3 -23.6198 2.00000
4 -23.3045 2.00000
5 -14.1176 2.00000
6 -13.4052 2.00000
7 -12.4032 2.00000
8 -11.3706 2.00000
9 -10.5739 2.00000
10 -9.7090 2.00000
11 -9.6524 2.00000
12 -9.3009 2.00000
13 -8.9268 2.00000
14 -8.7814 2.00000
15 -8.4375 2.00000
16 -8.0893 2.00000
17 -7.8488 2.00000
18 -7.8098 2.00000
19 -7.2346 2.00000
20 -6.8865 2.00000
21 -6.7076 2.00000
22 -6.5802 2.00000
23 -6.2867 2.00305
24 -6.0156 2.06335
25 -5.9446 1.93791
26 -0.1822 0.00000
27 0.0740 0.00000
28 0.4828 0.00000
29 0.6467 0.00000
30 0.7365 0.00000
31 0.9212 0.00000
32 1.3495 0.00000
33 1.5089 0.00000
34 1.6530 0.00000
35 1.7365 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2062 2.00000
2 -23.8611 2.00000
3 -23.6199 2.00000
4 -23.3045 2.00000
5 -14.1172 2.00000
6 -13.4057 2.00000
7 -12.4043 2.00000
8 -11.3692 2.00000
9 -10.5709 2.00000
10 -9.7159 2.00000
11 -9.6479 2.00000
12 -9.2997 2.00000
13 -8.9269 2.00000
14 -8.7829 2.00000
15 -8.4400 2.00000
16 -8.0993 2.00000
17 -7.8463 2.00000
18 -7.8006 2.00000
19 -7.2365 2.00000
20 -6.8831 2.00000
21 -6.7123 2.00000
22 -6.5800 2.00000
23 -6.2881 2.00295
24 -6.0123 2.06132
25 -5.9432 1.93349
26 -0.0303 0.00000
27 0.1785 0.00000
28 0.4390 0.00000
29 0.6450 0.00000
30 0.7472 0.00000
31 1.0006 0.00000
32 1.2134 0.00000
33 1.2682 0.00000
34 1.4155 0.00000
35 1.5013 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2062 2.00000
2 -23.8611 2.00000
3 -23.6199 2.00000
4 -23.3045 2.00000
5 -14.1172 2.00000
6 -13.4056 2.00000
7 -12.4041 2.00000
8 -11.3703 2.00000
9 -10.5699 2.00000
10 -9.7170 2.00000
11 -9.6496 2.00000
12 -9.3000 2.00000
13 -8.9238 2.00000
14 -8.7823 2.00000
15 -8.4395 2.00000
16 -8.0954 2.00000
17 -7.8503 2.00000
18 -7.8041 2.00000
19 -7.2343 2.00000
20 -6.8820 2.00000
21 -6.7118 2.00000
22 -6.5788 2.00000
23 -6.2885 2.00293
24 -6.0129 2.06174
25 -5.9419 1.92896
26 -0.1598 0.00000
27 0.1073 0.00000
28 0.5219 0.00000
29 0.7398 0.00000
30 0.8256 0.00000
31 1.0032 0.00000
32 1.1102 0.00000
33 1.3177 0.00000
34 1.4119 0.00000
35 1.6070 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2062 2.00000
2 -23.8611 2.00000
3 -23.6198 2.00000
4 -23.3045 2.00000
5 -14.1176 2.00000
6 -13.4054 2.00000
7 -12.4033 2.00000
8 -11.3696 2.00000
9 -10.5749 2.00000
10 -9.7078 2.00000
11 -9.6509 2.00000
12 -9.3006 2.00000
13 -8.9299 2.00000
14 -8.7818 2.00000
15 -8.4382 2.00000
16 -8.0931 2.00000
17 -7.8446 2.00000
18 -7.8062 2.00000
19 -7.2366 2.00000
20 -6.8883 2.00000
21 -6.7080 2.00000
22 -6.5810 2.00000
23 -6.2864 2.00307
24 -6.0148 2.06289
25 -5.9456 1.94111
26 -0.0736 0.00000
27 0.1547 0.00000
28 0.4479 0.00000
29 0.5959 0.00000
30 0.9153 0.00000
31 1.0112 0.00000
32 1.0826 0.00000
33 1.3113 0.00000
34 1.5139 0.00000
35 1.6513 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2058 2.00000
2 -23.8606 2.00000
3 -23.6195 2.00000
4 -23.3042 2.00000
5 -14.1170 2.00000
6 -13.4055 2.00000
7 -12.4041 2.00000
8 -11.3687 2.00000
9 -10.5705 2.00000
10 -9.7155 2.00000
11 -9.6477 2.00000
12 -9.2994 2.00000
13 -8.9267 2.00000
14 -8.7824 2.00000
15 -8.4398 2.00000
16 -8.0988 2.00000
17 -7.8457 2.00000
18 -7.8001 2.00000
19 -7.2357 2.00000
20 -6.8829 2.00000
21 -6.7116 2.00000
22 -6.5792 2.00000
23 -6.2876 2.00299
24 -6.0115 2.06078
25 -5.9427 1.93174
26 -0.0348 0.00000
27 0.1524 0.00000
28 0.4688 0.00000
29 0.7808 0.00000
30 0.9289 0.00000
31 1.0360 0.00000
32 1.1173 0.00000
33 1.2571 0.00000
34 1.2595 0.00000
35 1.5291 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
13.697 -16.784 -0.036 -0.021 0.006 0.045 0.027 -0.008
-16.784 20.597 0.046 0.027 -0.008 -0.058 -0.034 0.010
-0.036 0.046 -10.277 0.011 -0.053 12.699 -0.015 0.071
-0.021 0.027 0.011 -10.258 0.044 -0.015 12.673 -0.058
0.006 -0.008 -0.053 0.044 -10.374 0.071 -0.058 12.829
0.045 -0.058 12.699 -0.015 0.071 -15.612 0.020 -0.096
0.027 -0.034 -0.015 12.673 -0.058 0.020 -15.578 0.078
-0.008 0.010 0.071 -0.058 12.829 -0.096 0.078 -15.787
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.126 0.076 -0.020 0.051 0.031 -0.008
0.574 0.139 0.117 0.070 -0.022 0.023 0.014 -0.004
0.126 0.117 2.282 -0.024 0.109 0.289 -0.015 0.074
0.076 0.070 -0.024 2.251 -0.088 -0.015 0.263 -0.061
-0.020 -0.022 0.109 -0.088 2.480 0.074 -0.061 0.423
0.051 0.023 0.289 -0.015 0.074 0.041 -0.005 0.021
0.031 0.014 -0.015 0.263 -0.061 -0.005 0.036 -0.017
-0.008 -0.004 0.074 -0.061 0.423 0.021 -0.017 0.080
------------------------ 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 643.32545 990.67459 -722.77911 -58.93699 -72.31046 -403.28278
Hartree 1309.39595 1423.09400 149.22157 -44.63862 -40.39992 -269.69397
E(xc) -203.86350 -203.32113 -204.18586 -0.01556 -0.08101 -0.38892
Local -2531.63813 -2971.95130 -16.18592 104.15003 107.16740 655.64886
n-local 17.14541 16.72337 17.05069 0.75736 -1.10928 -0.68877
augment 7.13529 6.76655 7.57299 -0.16477 0.44929 0.94784
Kinetic 746.67043 727.17739 757.95001 -1.55531 6.21505 18.70220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2960457 -3.3034793 -3.8225872 -0.4038582 -0.0689505 1.2444519
in kB -6.8830271 -5.2927596 -6.1244626 -0.6470524 -0.1104710 1.9938327
external PRESSURE = -6.1000831 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
-----------------------------------------------------------------------------------------------
-.497E+02 0.170E+03 0.766E+02 0.522E+02 -.185E+03 -.854E+02 -.282E+01 0.147E+02 0.876E+01 0.224E-03 -.767E-03 -.280E-03
-.865E+02 -.711E+02 -.409E+02 0.793E+02 0.713E+02 0.603E+02 0.738E+01 -.431E+00 -.194E+02 0.124E-02 -.187E-02 -.137E-02
0.936E+02 0.663E+02 -.117E+03 -.974E+02 -.697E+02 0.126E+03 0.375E+01 0.295E+01 -.935E+01 0.747E-03 -.326E-02 -.692E-03
0.161E+03 -.121E+03 0.743E+02 -.200E+03 0.126E+03 -.763E+02 0.396E+02 -.496E+01 0.116E+01 0.641E-03 0.530E-03 -.853E-03
0.809E+02 0.156E+03 -.228E+01 -.830E+02 -.159E+03 0.281E+01 0.209E+01 0.347E+01 -.452E+00 0.178E-02 -.175E-02 -.112E-02
-.154E+03 0.639E+02 0.575E+02 0.157E+03 -.650E+02 -.587E+02 -.333E+01 0.115E+01 0.112E+01 -.571E-03 -.297E-02 -.424E-03
0.392E+02 -.722E+02 -.142E+03 -.375E+02 0.757E+02 0.144E+03 -.159E+01 -.323E+01 -.205E+01 -.164E-03 -.127E-02 0.559E-04
-.426E+02 -.145E+03 0.602E+02 0.419E+02 0.147E+03 -.613E+02 0.527E+00 -.233E+01 0.105E+01 0.332E-03 0.955E-03 -.882E-03
0.375E+01 0.408E+02 -.323E+02 -.344E+01 -.432E+02 0.346E+02 -.246E+00 0.232E+01 -.218E+01 0.119E-03 0.813E-04 -.222E-03
0.340E+02 0.269E+02 0.311E+02 -.359E+02 -.277E+02 -.334E+02 0.205E+01 0.984E+00 0.218E+01 0.326E-03 -.601E-04 0.114E-03
-.244E+02 0.106E+02 0.478E+02 0.252E+02 -.108E+02 -.508E+02 -.869E+00 0.210E+00 0.302E+01 -.111E-03 -.217E-03 0.181E-03
-.416E+02 0.208E+02 -.220E+02 0.440E+02 -.218E+02 0.240E+02 -.231E+01 0.109E+01 -.195E+01 -.221E-03 -.116E-03 -.165E-03
0.310E+02 -.719E+01 -.434E+02 -.331E+02 0.729E+01 0.456E+02 0.213E+01 -.172E-01 -.236E+01 -.263E-03 -.185E-03 0.302E-03
-.225E+02 -.301E+02 -.337E+02 0.253E+02 0.316E+02 0.347E+02 -.274E+01 -.155E+01 -.606E+00 0.418E-03 0.170E-03 0.770E-04
0.420E+01 -.363E+02 -.185E+02 -.555E+01 0.380E+02 0.203E+02 0.154E+01 -.168E+01 -.207E+01 0.123E-03 0.317E-03 -.131E-03
0.950E+01 -.163E+02 0.430E+02 -.109E+02 0.164E+02 -.455E+02 0.147E+01 -.887E-02 0.263E+01 0.519E-04 0.137E-04 -.613E-04
-.343E+02 -.240E+02 0.109E+02 0.370E+02 0.250E+02 -.113E+02 -.286E+01 -.104E+01 0.420E+00 -.404E-04 0.272E-04 -.504E-04
-.408E+02 -.409E+02 0.661E+02 0.445E+02 0.427E+02 -.697E+02 -.503E+01 -.209E+01 0.455E+01 0.590E-03 0.254E-03 -.672E-03
-----------------------------------------------------------------------------------------------
-.388E+02 -.955E+01 0.156E+02 -.639E-13 -.568E-13 0.142E-13 0.388E+02 0.954E+01 -.156E+02 0.522E-02 -.101E-01 -.618E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74296 2.51193 4.91175 -0.246536 -0.006398 -0.015232
5.70074 5.02633 5.08254 0.176319 -0.203456 -0.026463
2.72809 3.65733 6.32387 -0.051247 -0.368959 -0.159615
1.73093 6.02873 5.29898 1.184626 0.169243 -0.929601
3.25997 2.29236 5.59854 0.022126 0.127505 0.074489
6.05682 3.46575 4.70000 -0.013285 -0.008300 -0.036741
2.37191 5.23199 6.61647 0.037573 0.256387 -0.030214
5.71473 6.56479 4.48804 -0.121392 0.165460 -0.014609
3.38116 1.22023 6.61658 0.063734 -0.011984 0.129411
2.29720 1.84013 4.55307 0.061359 0.146900 -0.074718
6.46778 3.37772 3.26881 -0.016485 0.011733 0.006929
7.12454 2.97104 5.60234 0.078518 0.031655 0.060220
1.36552 5.24575 7.71513 0.018060 0.076567 -0.180081
3.63651 5.93929 6.91551 0.087399 -0.056457 0.309612
4.96173 7.39825 5.48580 0.190104 -0.000441 -0.199359
4.97120 6.57146 3.17919 0.096641 0.073899 0.090964
7.11485 7.07192 4.28241 -0.210260 -0.064940 0.048746
2.47423 6.31019 4.67156 -1.357254 -0.338412 0.946261
-----------------------------------------------------------------------------------
total drift: -0.004952 -0.014323 0.004830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2642059392 eV
energy without entropy= -90.2904840199 energy(sigma->0) = -90.27296530
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.214
2 1.236 2.969 0.005 4.210
3 1.231 2.986 0.004 4.221
4 1.251 2.908 0.010 4.169
5 0.669 0.953 0.308 1.930
6 0.672 0.959 0.308 1.938
7 0.675 0.961 0.297 1.933
8 0.687 0.972 0.200 1.859
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.150
16 0.150 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.144 0.005 0.000 0.149
--------------------------------------------------
tot 9.16 15.69 1.14 25.99
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 162.237
User time (sec): 161.369
System time (sec): 0.868
Elapsed time (sec): 162.386
Maximum memory used (kb): 892804.
Average memory used (kb): N/A
Minor page faults: 183493
Major page faults: 0
Voluntary context switches: 2427