iterations/neb0_image05_iter213_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 06:26:03
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 0.247 0.491- 5 1.64 6 1.64
2 0.564 0.501 0.503- 6 1.65 8 1.65
3 0.277 0.364 0.637- 5 1.64 7 1.64
4 0.182 0.600 0.527- 18 0.97 7 1.66
5 0.327 0.228 0.561- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.604 0.345 0.469- 12 1.48 11 1.48 1 1.64 2 1.65
7 0.242 0.523 0.662- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.567 0.656 0.445- 17 1.48 16 1.50 15 1.51 2 1.65
9 0.338 0.119 0.661- 5 1.48
10 0.227 0.188 0.458- 5 1.49
11 0.646 0.337 0.327- 6 1.48
12 0.711 0.302 0.562- 6 1.48
13 0.135 0.523 0.768- 7 1.50
14 0.366 0.596 0.697- 7 1.49
15 0.486 0.737 0.543- 8 1.51
16 0.503 0.661 0.310- 8 1.50
17 0.707 0.706 0.436- 8 1.48
18 0.254 0.640 0.476- 4 0.97
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)
0.473913200 0.247234360 0.490762650
0.564047650 0.501144910 0.502897810
0.277075880 0.364332660 0.636593440
0.181797720 0.599895680 0.527367340
0.327362460 0.228177550 0.560856960
0.603946960 0.344729230 0.468821820
0.241605870 0.522675550 0.662129710
0.567368220 0.655891760 0.445271510
0.337961820 0.119301960 0.660528990
0.227244420 0.187850800 0.457880950
0.645504230 0.336772890 0.326543100
0.711164690 0.302319260 0.561740890
0.134801360 0.523134020 0.767751800
0.366132330 0.595583130 0.697378100
0.486402300 0.736501580 0.543416430
0.503386960 0.660869590 0.309899620
0.706596900 0.706333440 0.435657640
0.253773030 0.639769650 0.475559410
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)
0.47391320 0.24723436 0.49076265
0.56404765 0.50114491 0.50289781
0.27707588 0.36433266 0.63659344
0.18179772 0.59989568 0.52736734
0.32736246 0.22817755 0.56085696
0.60394696 0.34472923 0.46882182
0.24160587 0.52267555 0.66212971
0.56736822 0.65589176 0.44527151
0.33796182 0.11930196 0.66052899
0.22724442 0.18785080 0.45788095
0.64550423 0.33677289 0.32654310
0.71116469 0.30231926 0.56174089
0.13480136 0.52313402 0.76775180
0.36613233 0.59558313 0.69737810
0.48640230 0.73650158 0.54341643
0.50338696 0.66086959 0.30989962
0.70659690 0.70633344 0.43565764
0.25377303 0.63976965 0.47555941
position of ions in cartesian coordinates (Angst):
4.73913200 2.47234360 4.90762650
5.64047650 5.01144910 5.02897810
2.77075880 3.64332660 6.36593440
1.81797720 5.99895680 5.27367340
3.27362460 2.28177550 5.60856960
6.03946960 3.44729230 4.68821820
2.41605870 5.22675550 6.62129710
5.67368220 6.55891760 4.45271510
3.37961820 1.19301960 6.60528990
2.27244420 1.87850800 4.57880950
6.45504230 3.36772890 3.26543100
7.11164690 3.02319260 5.61740890
1.34801360 5.23134020 7.67751800
3.66132330 5.95583130 6.97378100
4.86402300 7.36501580 5.43416430
5.03386960 6.60869590 3.09899620
7.06596900 7.06333440 4.35657640
2.53773030 6.39769650 4.75559410
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
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 : 624
total energy-change (2. order) : 0.3680746E+03 (-0.1430211E+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 = 930.10120455
-Hartree energ DENC = -2724.90173938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93974245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00455875
eigenvalues EBANDS = -269.78485154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.07461533 eV
energy without entropy = 368.07917408 energy(sigma->0) = 368.07613491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3646946E+03 (-0.3515066E+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 = 930.10120455
-Hartree energ DENC = -2724.90173938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93974245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00812050
eigenvalues EBANDS = -634.49216745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37997867 eV
energy without entropy = 3.37185817 energy(sigma->0) = 3.37727184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9897278E+02 (-0.9864073E+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 = 930.10120455
-Hartree energ DENC = -2724.90173938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93974245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01815143
eigenvalues EBANDS = -733.47497873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59280168 eV
energy without entropy = -95.61095311 energy(sigma->0) = -95.59885216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4440268E+01 (-0.4431063E+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 = 930.10120455
-Hartree energ DENC = -2724.90173938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93974245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02468078
eigenvalues EBANDS = -737.92177617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03306977 eV
energy without entropy = -100.05775055 energy(sigma->0) = -100.04129670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8769585E-01 (-0.8765575E-01)
number of electron 49.9999957 magnetization
augmentation part 2.6653537 magnetization
Broyden mixing:
rms(total) = 0.22152E+01 rms(broyden)= 0.22142E+01
rms(prec ) = 0.27239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2724.90173938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93974245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02438913
eigenvalues EBANDS = -738.00918038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12076562 eV
energy without entropy = -100.14515476 energy(sigma->0) = -100.12889533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8546473E+01 (-0.3085349E+01)
number of electron 49.9999962 magnetization
augmentation part 2.0998670 magnetization
Broyden mixing:
rms(total) = 0.11641E+01 rms(broyden)= 0.11637E+01
rms(prec ) = 0.12978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2827.11106035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66739753
PAW double counting = 3098.13650879 -3036.53382130
entropy T*S EENTRO = 0.02565908
eigenvalues EBANDS = -632.49533189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57429239 eV
energy without entropy = -91.59995147 energy(sigma->0) = -91.58284542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8180485E+00 (-0.1727366E+00)
number of electron 49.9999963 magnetization
augmentation part 2.0182159 magnetization
Broyden mixing:
rms(total) = 0.48161E+00 rms(broyden)= 0.48155E+00
rms(prec ) = 0.58698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
1.1276 1.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2852.74893061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72072583
PAW double counting = 4696.79680910 -4635.28726481
entropy T*S EENTRO = 0.02158036
eigenvalues EBANDS = -607.99551950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75624387 eV
energy without entropy = -90.77782423 energy(sigma->0) = -90.76343733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3754589E+00 (-0.5429198E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0404324 magnetization
Broyden mixing:
rms(total) = 0.16380E+00 rms(broyden)= 0.16379E+00
rms(prec ) = 0.22431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2045 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2868.12758235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97480671
PAW double counting = 5424.94355733 -5363.44484249
entropy T*S EENTRO = 0.01739730
eigenvalues EBANDS = -593.48047722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38078497 eV
energy without entropy = -90.39818227 energy(sigma->0) = -90.38658407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8296616E-01 (-0.1312096E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0433479 magnetization
Broyden mixing:
rms(total) = 0.43282E-01 rms(broyden)= 0.43259E-01
rms(prec ) = 0.85708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
2.3700 1.1050 1.1050 1.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2883.92194321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98150307
PAW double counting = 5732.07103047 -5670.63266178
entropy T*S EENTRO = 0.01652100
eigenvalues EBANDS = -578.54862411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29781881 eV
energy without entropy = -90.31433981 energy(sigma->0) = -90.30332581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6561052E-02 (-0.4479847E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0324498 magnetization
Broyden mixing:
rms(total) = 0.31504E-01 rms(broyden)= 0.31488E-01
rms(prec ) = 0.54539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
2.2927 2.2927 0.9362 1.1368 1.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2892.65910232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34238335
PAW double counting = 5765.81896860 -5704.39503522
entropy T*S EENTRO = 0.01697413
eigenvalues EBANDS = -570.15180204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29125776 eV
energy without entropy = -90.30823189 energy(sigma->0) = -90.29691580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3285835E-02 (-0.7291074E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0355204 magnetization
Broyden mixing:
rms(total) = 0.12824E-01 rms(broyden)= 0.12821E-01
rms(prec ) = 0.32558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
2.6507 1.9912 1.0135 1.1933 1.2327 1.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2893.63408215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28694664
PAW double counting = 5712.18755486 -5650.72872976
entropy T*S EENTRO = 0.01731795
eigenvalues EBANDS = -569.15990688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29454360 eV
energy without entropy = -90.31186155 energy(sigma->0) = -90.30031625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2615364E-02 (-0.6293830E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0390183 magnetization
Broyden mixing:
rms(total) = 0.12346E-01 rms(broyden)= 0.12337E-01
rms(prec ) = 0.23695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
2.6998 2.5319 0.9535 1.1228 1.1228 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2896.22763211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36641069
PAW double counting = 5713.09325611 -5651.62463362
entropy T*S EENTRO = 0.01750501
eigenvalues EBANDS = -566.65842079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29715896 eV
energy without entropy = -90.31466397 energy(sigma->0) = -90.30299396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2630070E-02 (-0.1659523E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0374332 magnetization
Broyden mixing:
rms(total) = 0.76357E-02 rms(broyden)= 0.76336E-02
rms(prec ) = 0.15258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6685
3.4673 2.5815 2.0181 0.9268 1.0771 1.0771 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2897.35499532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36217298
PAW double counting = 5695.13205239 -5633.66049296
entropy T*S EENTRO = 0.01808698
eigenvalues EBANDS = -565.53296885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29978903 eV
energy without entropy = -90.31787601 energy(sigma->0) = -90.30581802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3351743E-02 (-0.1319802E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0363755 magnetization
Broyden mixing:
rms(total) = 0.56876E-02 rms(broyden)= 0.56844E-02
rms(prec ) = 0.92259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
4.3369 2.4524 2.4524 1.0135 1.0135 1.1310 1.1310 0.9900 0.8215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2898.91691280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39586025
PAW double counting = 5703.70240444 -5642.23059886
entropy T*S EENTRO = 0.01886168
eigenvalues EBANDS = -564.00911123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30314077 eV
energy without entropy = -90.32200245 energy(sigma->0) = -90.30942800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2014021E-02 (-0.3557311E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0356734 magnetization
Broyden mixing:
rms(total) = 0.37194E-02 rms(broyden)= 0.37176E-02
rms(prec ) = 0.62365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
5.4765 2.7297 2.2988 1.6007 1.0803 1.0803 1.0776 1.0776 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.36304636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40598618
PAW double counting = 5707.23472468 -5645.76495750
entropy T*S EENTRO = 0.01933890
eigenvalues EBANDS = -563.57355646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30515479 eV
energy without entropy = -90.32449370 energy(sigma->0) = -90.31160109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1985130E-02 (-0.6897810E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0372973 magnetization
Broyden mixing:
rms(total) = 0.36312E-02 rms(broyden)= 0.36266E-02
rms(prec ) = 0.53031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8523
5.9852 3.0355 2.4747 1.7777 1.0014 1.0014 1.1338 1.1338 1.0733 0.9474
0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.28261037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38754944
PAW double counting = 5701.95251818 -5640.47897710
entropy T*S EENTRO = 0.02006224
eigenvalues EBANDS = -563.64203807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30713992 eV
energy without entropy = -90.32720217 energy(sigma->0) = -90.31382734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5912445E-03 (-0.1752531E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0372934 magnetization
Broyden mixing:
rms(total) = 0.26865E-02 rms(broyden)= 0.26843E-02
rms(prec ) = 0.40022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
6.1054 2.9896 2.4503 1.8247 0.9764 0.9764 1.1207 1.1207 0.9942 0.9738
0.8608 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.35409726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38825062
PAW double counting = 5704.33125360 -5642.85815299
entropy T*S EENTRO = 0.02069077
eigenvalues EBANDS = -563.57203166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30773117 eV
energy without entropy = -90.32842194 energy(sigma->0) = -90.31462809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.7532984E-04 (-0.4864664E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0370007 magnetization
Broyden mixing:
rms(total) = 0.18425E-02 rms(broyden)= 0.18419E-02
rms(prec ) = 0.31990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6937
6.1163 3.0323 2.4848 1.8692 1.0158 1.0158 1.1129 1.1129 1.0181 0.9772
0.9086 0.6769 0.6769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.36554503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38894948
PAW double counting = 5704.99573483 -5643.52299993
entropy T*S EENTRO = 0.02083768
eigenvalues EBANDS = -563.56113927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30780650 eV
energy without entropy = -90.32864417 energy(sigma->0) = -90.31475239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1355568E-03 (-0.1306296E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0368680 magnetization
Broyden mixing:
rms(total) = 0.13792E-02 rms(broyden)= 0.13783E-02
rms(prec ) = 0.28815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6884
6.3066 3.1339 2.4942 1.8786 0.9415 0.9415 1.0446 1.0446 1.1310 1.1310
1.1436 0.9667 0.8595 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.37939464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38949102
PAW double counting = 5705.71408793 -5644.24167068
entropy T*S EENTRO = 0.02115920
eigenvalues EBANDS = -563.54797063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30794205 eV
energy without entropy = -90.32910125 energy(sigma->0) = -90.31499512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.8768396E-04 (-0.1672482E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0367741 magnetization
Broyden mixing:
rms(total) = 0.13128E-02 rms(broyden)= 0.13113E-02
rms(prec ) = 0.28864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6837
6.3973 3.1635 2.5186 1.2350 1.8736 1.1005 1.1005 0.9130 0.9130 1.1332
1.1332 1.1746 0.9811 0.8089 0.8089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.37250096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38886050
PAW double counting = 5705.75867218 -5644.28618678
entropy T*S EENTRO = 0.02153712
eigenvalues EBANDS = -563.55476756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30802974 eV
energy without entropy = -90.32956686 energy(sigma->0) = -90.31520878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) : 0.1710260E-04 (-0.5041572E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0367222 magnetization
Broyden mixing:
rms(total) = 0.12609E-02 rms(broyden)= 0.12606E-02
rms(prec ) = 0.27189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0008
6.8670 5.7609 3.6418 2.5920 2.0314 1.5506 1.1460 1.1460 1.1062 1.1062
0.9259 0.9259 0.9569 0.7850 0.7850 0.6862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.39186651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38993127
PAW double counting = 5706.12843604 -5644.65628091
entropy T*S EENTRO = 0.02124981
eigenvalues EBANDS = -563.53583809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30801264 eV
energy without entropy = -90.32926245 energy(sigma->0) = -90.31509591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 949
total energy-change (2. order) :-0.8632963E-04 (-0.3121206E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0363170 magnetization
Broyden mixing:
rms(total) = 0.29295E-02 rms(broyden)= 0.29141E-02
rms(prec ) = 0.38721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
7.3763 6.8922 3.5946 2.5773 2.1084 1.5330 1.1346 1.1346 1.0903 1.0903
0.9212 0.9212 0.9466 0.8182 0.8182 0.5741 0.5741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.44827811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39296531
PAW double counting = 5706.75916669 -5645.28845586
entropy T*S EENTRO = 0.01895950
eigenvalues EBANDS = -563.47881225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30809897 eV
energy without entropy = -90.32705847 energy(sigma->0) = -90.31441880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3722496E-04 (-0.2512609E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0364320 magnetization
Broyden mixing:
rms(total) = 0.35134E-02 rms(broyden)= 0.35108E-02
rms(prec ) = 0.45906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0657
9.8623 6.9673 3.6268 2.5896 2.1751 1.5635 1.0719 1.0719 1.1220 1.1220
0.9047 0.9047 0.9357 0.8358 0.8358 0.5619 0.5156 0.5156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.40186171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39080131
PAW double counting = 5706.01145354 -5644.53997901
entropy T*S EENTRO = 0.01836907
eigenvalues EBANDS = -563.52327514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30813619 eV
energy without entropy = -90.32650526 energy(sigma->0) = -90.31425921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1673977E-04 (-0.2902110E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0364981 magnetization
Broyden mixing:
rms(total) = 0.30398E-02 rms(broyden)= 0.30371E-02
rms(prec ) = 0.40331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
10.3673 6.9700 3.6368 2.5935 2.1748 1.5734 1.0697 1.0697 1.1212 1.1212
0.8959 0.8959 0.9366 0.8322 0.8322 0.5392 0.4651 0.4651 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.38715134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39050693
PAW double counting = 5706.03957344 -5644.56797385
entropy T*S EENTRO = 0.01753670
eigenvalues EBANDS = -563.53700057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30815293 eV
energy without entropy = -90.32568963 energy(sigma->0) = -90.31399850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1968192E-04 (-0.5553278E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0364753 magnetization
Broyden mixing:
rms(total) = 0.35312E-02 rms(broyden)= 0.35305E-02
rms(prec ) = 0.46110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9070
9.6795 6.9741 3.6491 2.6024 2.1661 1.5824 1.0648 1.0648 1.1198 1.1198
0.9068 0.9068 0.9361 0.8352 0.8352 0.5764 0.5764 0.5337 0.5337 0.4759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.38551515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39075424
PAW double counting = 5706.16317514 -5644.69165954
entropy T*S EENTRO = 0.01712383
eigenvalues EBANDS = -563.53840688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30817261 eV
energy without entropy = -90.32529644 energy(sigma->0) = -90.31388055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.4416183E-05 (-0.2414092E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0364753 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.10120455
-Hartree energ DENC = -2899.36559606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38962526
PAW double counting = 5706.17045526 -5644.69841183
entropy T*S EENTRO = 0.01765040
eigenvalues EBANDS = -563.55825580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30817703 eV
energy without entropy = -90.32582742 energy(sigma->0) = -90.31406049
--------------------------------------------------------------------------------------------------------
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 -79.7670 2 -79.7598 3 -79.5944 4 -79.5410 5 -93.0669
6 -93.2004 7 -92.9049 8 -92.9393 9 -39.5696 10 -39.5519
11 -39.7664 12 -39.7627 13 -39.4981 14 -39.5022 15 -39.8733
16 -39.8990 17 -39.9527 18 -43.8718
E-fermi : -5.7376 XC(G=0): -2.6159 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2156 2.00000
2 -24.0120 2.00000
3 -23.6717 2.00000
4 -23.3502 2.00000
5 -14.0988 2.00000
6 -13.4236 2.00000
7 -12.4808 2.00000
8 -11.5026 2.00000
9 -10.5975 2.00000
10 -9.7530 2.00000
11 -9.6781 2.00000
12 -9.2830 2.00000
13 -8.8925 2.00000
14 -8.7705 2.00000
15 -8.4445 2.00000
16 -8.0783 2.00000
17 -7.8764 2.00000
18 -7.8203 2.00000
19 -7.2356 2.00000
20 -6.9359 2.00000
21 -6.7154 2.00000
22 -6.5986 2.00000
23 -6.3160 2.00034
24 -6.1190 2.02132
25 -5.8965 1.97740
26 -0.1567 0.00000
27 0.1126 0.00000
28 0.3599 0.00000
29 0.6121 0.00000
30 0.7222 0.00000
31 1.3218 0.00000
32 1.4154 0.00000
33 1.5545 0.00000
34 1.6117 0.00000
35 1.8765 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2161 2.00000
2 -24.0124 2.00000
3 -23.6721 2.00000
4 -23.3507 2.00000
5 -14.0989 2.00000
6 -13.4240 2.00000
7 -12.4815 2.00000
8 -11.5023 2.00000
9 -10.5986 2.00000
10 -9.7520 2.00000
11 -9.6773 2.00000
12 -9.2835 2.00000
13 -8.8961 2.00000
14 -8.7712 2.00000
15 -8.4455 2.00000
16 -8.0816 2.00000
17 -7.8736 2.00000
18 -7.8178 2.00000
19 -7.2382 2.00000
20 -6.9383 2.00000
21 -6.7170 2.00000
22 -6.5992 2.00000
23 -6.3164 2.00033
24 -6.1193 2.02123
25 -5.8991 1.98407
26 -0.0740 0.00000
27 0.3014 0.00000
28 0.3430 0.00000
29 0.5613 0.00000
30 0.8294 0.00000
31 0.9847 0.00000
32 1.2242 0.00000
33 1.4433 0.00000
34 1.6346 0.00000
35 1.7101 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2160 2.00000
2 -24.0126 2.00000
3 -23.6723 2.00000
4 -23.3506 2.00000
5 -14.0985 2.00000
6 -13.4241 2.00000
7 -12.4823 2.00000
8 -11.5030 2.00000
9 -10.5938 2.00000
10 -9.7525 2.00000
11 -9.6848 2.00000
12 -9.2827 2.00000
13 -8.8895 2.00000
14 -8.7711 2.00000
15 -8.4471 2.00000
16 -8.0861 2.00000
17 -7.8737 2.00000
18 -7.8198 2.00000
19 -7.2363 2.00000
20 -6.9329 2.00000
21 -6.7180 2.00000
22 -6.5989 2.00000
23 -6.3185 2.00031
24 -6.1174 2.02186
25 -5.8947 1.97267
26 -0.1206 0.00000
27 0.1515 0.00000
28 0.5614 0.00000
29 0.5968 0.00000
30 0.6290 0.00000
31 1.0646 0.00000
32 1.3396 0.00000
33 1.4266 0.00000
34 1.5369 0.00000
35 1.8028 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2161 2.00000
2 -24.0125 2.00000
3 -23.6722 2.00000
4 -23.3506 2.00000
5 -14.0990 2.00000
6 -13.4239 2.00000
7 -12.4812 2.00000
8 -11.5032 2.00000
9 -10.5977 2.00000
10 -9.7534 2.00000
11 -9.6784 2.00000
12 -9.2836 2.00000
13 -8.8929 2.00000
14 -8.7709 2.00000
15 -8.4451 2.00000
16 -8.0789 2.00000
17 -7.8772 2.00000
18 -7.8207 2.00000
19 -7.2360 2.00000
20 -6.9370 2.00000
21 -6.7158 2.00000
22 -6.5993 2.00000
23 -6.3170 2.00033
24 -6.1195 2.02118
25 -5.8976 1.98017
26 -0.1599 0.00000
27 0.1281 0.00000
28 0.5310 0.00000
29 0.6511 0.00000
30 0.7624 0.00000
31 0.9469 0.00000
32 1.3778 0.00000
33 1.5182 0.00000
34 1.6722 0.00000
35 1.6931 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2159 2.00000
2 -24.0125 2.00000
3 -23.6723 2.00000
4 -23.3507 2.00000
5 -14.0985 2.00000
6 -13.4242 2.00000
7 -12.4826 2.00000
8 -11.5020 2.00000
9 -10.5944 2.00000
10 -9.7511 2.00000
11 -9.6837 2.00000
12 -9.2827 2.00000
13 -8.8926 2.00000
14 -8.7713 2.00000
15 -8.4474 2.00000
16 -8.0890 2.00000
17 -7.8701 2.00000
18 -7.8170 2.00000
19 -7.2382 2.00000
20 -6.9341 2.00000
21 -6.7190 2.00000
22 -6.5987 2.00000
23 -6.3185 2.00032
24 -6.1167 2.02207
25 -5.8965 1.97728
26 -0.0237 0.00000
27 0.2765 0.00000
28 0.4559 0.00000
29 0.6614 0.00000
30 0.7655 0.00000
31 1.0093 0.00000
32 1.2110 0.00000
33 1.2992 0.00000
34 1.4555 0.00000
35 1.4827 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2160 2.00000
2 -24.0125 2.00000
3 -23.6723 2.00000
4 -23.3506 2.00000
5 -14.0985 2.00000
6 -13.4241 2.00000
7 -12.4823 2.00000
8 -11.5031 2.00000
9 -10.5937 2.00000
10 -9.7526 2.00000
11 -9.6848 2.00000
12 -9.2828 2.00000
13 -8.8895 2.00000
14 -8.7709 2.00000
15 -8.4472 2.00000
16 -8.0860 2.00000
17 -7.8736 2.00000
18 -7.8198 2.00000
19 -7.2360 2.00000
20 -6.9331 2.00000
21 -6.7177 2.00000
22 -6.5989 2.00000
23 -6.3188 2.00031
24 -6.1170 2.02198
25 -5.8948 1.97283
26 -0.1228 0.00000
27 0.1482 0.00000
28 0.5678 0.00000
29 0.7498 0.00000
30 0.8507 0.00000
31 1.0243 0.00000
32 1.0990 0.00000
33 1.3291 0.00000
34 1.4399 0.00000
35 1.6041 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2160 2.00000
2 -24.0125 2.00000
3 -23.6721 2.00000
4 -23.3508 2.00000
5 -14.0990 2.00000
6 -13.4240 2.00000
7 -12.4814 2.00000
8 -11.5022 2.00000
9 -10.5985 2.00000
10 -9.7520 2.00000
11 -9.6774 2.00000
12 -9.2836 2.00000
13 -8.8960 2.00000
14 -8.7711 2.00000
15 -8.4455 2.00000
16 -8.0816 2.00000
17 -7.8735 2.00000
18 -7.8177 2.00000
19 -7.2378 2.00000
20 -6.9387 2.00000
21 -6.7169 2.00000
22 -6.5990 2.00000
23 -6.3172 2.00033
24 -6.1186 2.02146
25 -5.8989 1.98356
26 -0.0752 0.00000
27 0.2569 0.00000
28 0.4849 0.00000
29 0.6079 0.00000
30 0.9297 0.00000
31 1.0156 0.00000
32 1.1162 0.00000
33 1.3426 0.00000
34 1.5212 0.00000
35 1.6537 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2157 2.00000
2 -24.0119 2.00000
3 -23.6718 2.00000
4 -23.3504 2.00000
5 -14.0983 2.00000
6 -13.4240 2.00000
7 -12.4824 2.00000
8 -11.5015 2.00000
9 -10.5941 2.00000
10 -9.7509 2.00000
11 -9.6834 2.00000
12 -9.2825 2.00000
13 -8.8924 2.00000
14 -8.7708 2.00000
15 -8.4472 2.00000
16 -8.0886 2.00000
17 -7.8696 2.00000
18 -7.8164 2.00000
19 -7.2373 2.00000
20 -6.9340 2.00000
21 -6.7181 2.00000
22 -6.5979 2.00000
23 -6.3183 2.00032
24 -6.1156 2.02243
25 -5.8959 1.97591
26 -0.0210 0.00000
27 0.2441 0.00000
28 0.4876 0.00000
29 0.7948 0.00000
30 0.9263 0.00000
31 1.0593 0.00000
32 1.1184 0.00000
33 1.2534 0.00000
34 1.2905 0.00000
35 1.5969 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
13.692 -16.778 -0.038 -0.023 0.008 0.047 0.029 -0.010
-16.778 20.588 0.048 0.029 -0.010 -0.060 -0.037 0.013
-0.038 0.048 -10.272 0.010 -0.052 12.691 -0.013 0.070
-0.023 0.029 0.010 -10.252 0.046 -0.013 12.665 -0.062
0.008 -0.010 -0.052 0.046 -10.368 0.070 -0.062 12.820
0.047 -0.060 12.691 -0.013 0.070 -15.601 0.018 -0.094
0.029 -0.037 -0.013 12.665 -0.062 0.018 -15.565 0.083
-0.010 0.013 0.070 -0.062 12.820 -0.094 0.083 -15.773
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.132 0.082 -0.031 0.053 0.033 -0.012
0.579 0.141 0.123 0.074 -0.026 0.024 0.015 -0.005
0.132 0.123 2.287 -0.027 0.107 0.292 -0.015 0.072
0.082 0.074 -0.027 2.265 -0.090 -0.015 0.268 -0.063
-0.031 -0.026 0.107 -0.090 2.486 0.072 -0.063 0.425
0.053 0.024 0.292 -0.015 0.072 0.042 -0.005 0.021
0.033 0.015 -0.015 0.268 -0.063 -0.005 0.037 -0.017
-0.012 -0.005 0.072 -0.063 0.425 0.021 -0.017 0.081
------------------------ 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 609.57212 1019.64068 -699.11362 -47.35595 -89.95435 -419.94337
Hartree 1278.06435 1446.09223 175.10203 -43.11016 -49.26628 -283.35359
E(xc) -204.09961 -203.48102 -204.43337 0.01947 -0.09779 -0.37750
Local -2465.72576 -3021.85936 -67.85648 94.41517 132.06438 686.13656
n-local 17.11422 16.13121 16.75694 0.98086 -1.37714 -0.35967
augment 7.13992 6.68792 7.76657 -0.37550 0.55674 0.85935
Kinetic 747.59587 725.86982 761.40139 -4.43674 7.66686 17.24854
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8058308 -3.3854582 -2.8434939 0.1371644 -0.4075795 0.2103177
in kB -4.4954385 -5.4241044 -4.5557814 0.2197617 -0.6530146 0.3369663
external PRESSURE = -4.8251081 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
-----------------------------------------------------------------------------------------------
-.530E+02 0.174E+03 0.780E+02 0.563E+02 -.189E+03 -.873E+02 -.317E+01 0.155E+02 0.920E+01 -.917E-02 -.101E-01 -.534E-02
-.849E+02 -.708E+02 -.311E+02 0.768E+02 0.708E+02 0.493E+02 0.818E+01 -.759E-01 -.182E+02 0.329E-02 -.260E-01 -.353E-02
0.917E+02 0.666E+02 -.127E+03 -.952E+02 -.704E+02 0.137E+03 0.354E+01 0.372E+01 -.105E+02 0.151E-01 -.334E-01 -.139E-01
0.167E+03 -.113E+03 0.800E+02 -.207E+03 0.112E+03 -.842E+02 0.403E+02 0.932E+00 0.425E+01 0.143E-01 0.311E-02 -.138E-01
0.846E+02 0.154E+03 -.373E+01 -.867E+02 -.158E+03 0.403E+01 0.168E+01 0.349E+01 -.147E+00 0.165E-01 -.147E-01 -.147E-01
-.156E+03 0.635E+02 0.558E+02 0.160E+03 -.643E+02 -.571E+02 -.359E+01 0.938E+00 0.128E+01 -.162E-01 -.120E-01 0.211E-02
0.412E+02 -.738E+02 -.143E+03 -.403E+02 0.769E+02 0.145E+03 -.121E+01 -.316E+01 -.180E+01 0.354E-02 -.112E-01 -.287E-02
-.435E+02 -.144E+03 0.605E+02 0.435E+02 0.147E+03 -.616E+02 -.277E+00 -.258E+01 0.129E+01 0.165E-02 -.796E-02 -.147E-02
0.429E+01 0.413E+02 -.319E+02 -.401E+01 -.437E+02 0.342E+02 -.212E+00 0.238E+01 -.215E+01 0.108E-02 0.232E-02 -.336E-02
0.354E+02 0.260E+02 0.309E+02 -.374E+02 -.268E+02 -.331E+02 0.213E+01 0.874E+00 0.214E+01 0.467E-02 0.151E-03 0.160E-02
-.250E+02 0.105E+02 0.479E+02 0.259E+02 -.108E+02 -.510E+02 -.889E+00 0.173E+00 0.306E+01 -.210E-02 -.135E-02 0.226E-02
-.422E+02 0.190E+02 -.229E+02 0.446E+02 -.200E+02 0.250E+02 -.234E+01 0.921E+00 -.203E+01 -.345E-02 -.329E-03 -.150E-02
0.327E+02 -.718E+01 -.421E+02 -.347E+02 0.727E+01 0.440E+02 0.221E+01 0.138E-01 -.220E+01 -.230E-02 -.157E-02 0.267E-02
-.222E+02 -.301E+02 -.353E+02 0.249E+02 0.316E+02 0.362E+02 -.267E+01 -.156E+01 -.717E+00 0.393E-02 0.862E-03 0.205E-03
0.447E+01 -.367E+02 -.175E+02 -.590E+01 0.383E+02 0.193E+02 0.160E+01 -.161E+01 -.203E+01 0.553E-03 0.134E-02 -.855E-03
0.736E+01 -.166E+02 0.436E+02 -.863E+01 0.167E+02 -.463E+02 0.128E+01 -.101E+00 0.278E+01 0.390E-03 -.824E-03 -.495E-04
-.356E+02 -.245E+02 0.840E+01 0.386E+02 0.256E+02 -.859E+01 -.298E+01 -.107E+01 0.206E+00 -.239E-03 -.564E-03 -.738E-03
-.439E+02 -.537E+02 0.604E+02 0.497E+02 0.572E+02 -.651E+02 -.591E+01 -.348E+01 0.454E+01 0.567E-02 0.250E-02 -.530E-02
-----------------------------------------------------------------------------------------------
-.377E+02 -.152E+02 0.112E+02 -.142E-13 0.426E-13 0.711E-13 0.377E+02 0.153E+02 -.111E+02 0.371E-01 -.110E+00 -.586E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73913 2.47234 4.90763 0.183085 0.138080 -0.155583
5.64048 5.01145 5.02898 0.096340 -0.136844 -0.064264
2.77076 3.64333 6.36593 0.031170 -0.108959 -0.085311
1.81798 5.99896 5.27367 0.063284 -0.184468 0.127148
3.27362 2.28178 5.60857 -0.408890 -0.016973 0.132130
6.03947 3.44729 4.68822 -0.118710 0.181156 0.011804
2.41606 5.22676 6.62130 -0.229543 -0.032220 0.138357
5.67368 6.55892 4.45272 -0.238053 -0.034719 0.176915
3.37962 1.19302 6.60529 0.070116 -0.047357 0.180362
2.27244 1.87851 4.57881 0.088180 0.128877 -0.082319
6.45504 3.36773 3.26543 0.037691 -0.082975 -0.086169
7.11165 3.02319 5.61741 0.084243 -0.034783 0.052011
1.34801 5.23134 7.67752 0.209019 0.105370 -0.260392
3.66132 5.95583 6.97378 0.011934 -0.086805 0.260102
4.86402 7.36502 5.43416 0.167379 -0.003878 -0.254216
5.03387 6.60870 3.09900 0.000718 0.030816 0.039604
7.06597 7.06333 4.35658 0.089476 0.073307 0.016431
2.53773 6.39770 4.75559 -0.137438 0.112376 -0.146611
-----------------------------------------------------------------------------------
total drift: -0.001736 0.018456 0.016649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3081770286 eV
energy without entropy= -90.3258274242 energy(sigma->0) = -90.31406049
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.235 2.968 0.005 4.208
3 1.232 2.983 0.004 4.220
4 1.250 2.933 0.011 4.194
5 0.670 0.960 0.314 1.943
6 0.672 0.958 0.306 1.936
7 0.674 0.956 0.296 1.926
8 0.688 0.977 0.201 1.866
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.149 0.001 0.000 0.150
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.72 1.14 26.04
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 163.171
User time (sec): 162.275
System time (sec): 0.896
Elapsed time (sec): 163.376
Maximum memory used (kb): 895544.
Average memory used (kb): N/A
Minor page faults: 168988
Major page faults: 0
Voluntary context switches: 2396