iterations/neb0_image05_iter273_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 09:14:43
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 0.471 0.270 0.492- 6 1.64 5 1.65
2 0.606 0.505 0.527- 6 1.65 8 1.66
3 0.249 0.365 0.622- 5 1.63 7 1.64
4 0.169 0.603 0.522- 18 0.97 7 1.66
5 0.323 0.235 0.558- 9 1.48 10 1.48 3 1.63 1 1.65
6 0.614 0.348 0.475- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.235 0.526 0.652- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.579 0.656 0.464- 15 1.49 17 1.49 16 1.50 2 1.66
9 0.342 0.139 0.668- 5 1.48
10 0.243 0.178 0.447- 5 1.48
11 0.646 0.348 0.329- 6 1.50
12 0.716 0.279 0.558- 6 1.49
13 0.131 0.545 0.756- 7 1.48
14 0.366 0.577 0.702- 7 1.48
15 0.540 0.749 0.572- 8 1.49
16 0.472 0.649 0.359- 8 1.50
17 0.704 0.703 0.396- 8 1.49
18 0.205 0.598 0.432- 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)
0.470525540 0.269563530 0.491535780
0.605751400 0.504903840 0.527446360
0.248887680 0.365135280 0.621705310
0.168682210 0.602855850 0.522087080
0.323184890 0.235467030 0.557641410
0.613588700 0.348340600 0.475212130
0.235451370 0.525718550 0.652487050
0.579300650 0.655712990 0.463651130
0.342493980 0.139376070 0.668115650
0.243418270 0.178112370 0.446825930
0.645993680 0.348341710 0.328665020
0.715599940 0.278738300 0.558427660
0.131143440 0.544966740 0.755962480
0.365739030 0.576617240 0.702297050
0.539862960 0.749458210 0.572160340
0.471809920 0.648737940 0.359025350
0.703985930 0.702612570 0.395872910
0.204666470 0.597859300 0.431939550
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)
0.47052554 0.26956353 0.49153578
0.60575140 0.50490384 0.52744636
0.24888768 0.36513528 0.62170531
0.16868221 0.60285585 0.52208708
0.32318489 0.23546703 0.55764141
0.61358870 0.34834060 0.47521213
0.23545137 0.52571855 0.65248705
0.57930065 0.65571299 0.46365113
0.34249398 0.13937607 0.66811565
0.24341827 0.17811237 0.44682593
0.64599368 0.34834171 0.32866502
0.71559994 0.27873830 0.55842766
0.13114344 0.54496674 0.75596248
0.36573903 0.57661724 0.70229705
0.53986296 0.74945821 0.57216034
0.47180992 0.64873794 0.35902535
0.70398593 0.70261257 0.39587291
0.20466647 0.59785930 0.43193955
position of ions in cartesian coordinates (Angst):
4.70525540 2.69563530 4.91535780
6.05751400 5.04903840 5.27446360
2.48887680 3.65135280 6.21705310
1.68682210 6.02855850 5.22087080
3.23184890 2.35467030 5.57641410
6.13588700 3.48340600 4.75212130
2.35451370 5.25718550 6.52487050
5.79300650 6.55712990 4.63651130
3.42493980 1.39376070 6.68115650
2.43418270 1.78112370 4.46825930
6.45993680 3.48341710 3.28665020
7.15599940 2.78738300 5.58427660
1.31143440 5.44966740 7.55962480
3.65739030 5.76617240 7.02297050
5.39862960 7.49458210 5.72160340
4.71809920 6.48737940 3.59025350
7.03985930 7.02612570 3.95872910
2.04666470 5.97859300 4.31939550
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
Maximum index for augmentation-charges 4066 (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) : 0.3672889E+03 (-0.1430572E+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 = 887.90157801
-Hartree energ DENC = -2683.12831168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84221352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00743033
eigenvalues EBANDS = -270.04398281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.28888470 eV
energy without entropy = 367.29631503 energy(sigma->0) = 367.29136147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629845E+03 (-0.3499385E+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 = 887.90157801
-Hartree energ DENC = -2683.12831168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84221352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00825070
eigenvalues EBANDS = -633.04417381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.30437473 eV
energy without entropy = 4.29612403 energy(sigma->0) = 4.30162450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9947462E+02 (-0.9911803E+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 = 887.90157801
-Hartree energ DENC = -2683.12831168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84221352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01669564
eigenvalues EBANDS = -732.52724274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.17024927 eV
energy without entropy = -95.18694490 energy(sigma->0) = -95.17581448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4956804E+01 (-0.4943856E+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 = 887.90157801
-Hartree energ DENC = -2683.12831168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84221352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02029525
eigenvalues EBANDS = -737.48764617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12705308 eV
energy without entropy = -100.14734833 energy(sigma->0) = -100.13381816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9845650E-01 (-0.9840500E-01)
number of electron 50.0000084 magnetization
augmentation part 2.6712145 magnetization
Broyden mixing:
rms(total) = 0.22166E+01 rms(broyden)= 0.22155E+01
rms(prec ) = 0.27289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2683.12831168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84221352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01994763
eigenvalues EBANDS = -737.58575506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22550958 eV
energy without entropy = -100.24545722 energy(sigma->0) = -100.23215879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8640175E+01 (-0.3122929E+01)
number of electron 50.0000070 magnetization
augmentation part 2.1037526 magnetization
Broyden mixing:
rms(total) = 0.11696E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2785.82040417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60816809
PAW double counting = 3096.37734097 -3034.78832639
entropy T*S EENTRO = 0.02226554
eigenvalues EBANDS = -631.52110750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58533426 eV
energy without entropy = -91.60759980 energy(sigma->0) = -91.59275611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8231560E+00 (-0.1728714E+00)
number of electron 50.0000068 magnetization
augmentation part 2.0205840 magnetization
Broyden mixing:
rms(total) = 0.48417E+00 rms(broyden)= 0.48410E+00
rms(prec ) = 0.59066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1260 1.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2811.29592762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65954676
PAW double counting = 4700.15788640 -4638.66757111
entropy T*S EENTRO = 0.02096014
eigenvalues EBANDS = -607.17380201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76217824 eV
energy without entropy = -90.78313838 energy(sigma->0) = -90.76916495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3802389E+00 (-0.5554656E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0419444 magnetization
Broyden mixing:
rms(total) = 0.16751E+00 rms(broyden)= 0.16749E+00
rms(prec ) = 0.22884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1898 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2826.52458320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91302926
PAW double counting = 5423.77307951 -5362.28873467
entropy T*S EENTRO = 0.02118199
eigenvalues EBANDS = -592.81264139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38193929 eV
energy without entropy = -90.40312129 energy(sigma->0) = -90.38899996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8681208E-01 (-0.1267662E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0449231 magnetization
Broyden mixing:
rms(total) = 0.43588E-01 rms(broyden)= 0.43564E-01
rms(prec ) = 0.87899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
2.3896 1.1044 1.1044 1.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2842.28211620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92245433
PAW double counting = 5720.68554004 -5659.25708431
entropy T*S EENTRO = 0.02258808
eigenvalues EBANDS = -577.92323835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29512721 eV
energy without entropy = -90.31771530 energy(sigma->0) = -90.30265658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8652867E-02 (-0.4220597E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0351261 magnetization
Broyden mixing:
rms(total) = 0.32433E-01 rms(broyden)= 0.32409E-01
rms(prec ) = 0.58773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
2.2063 2.2063 0.9429 1.1374 1.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2850.68519874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28205065
PAW double counting = 5759.17193114 -5697.75743067
entropy T*S EENTRO = 0.02528940
eigenvalues EBANDS = -569.85984532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28647435 eV
energy without entropy = -90.31176375 energy(sigma->0) = -90.29490415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2250843E-02 (-0.8097693E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0389172 magnetization
Broyden mixing:
rms(total) = 0.12646E-01 rms(broyden)= 0.12640E-01
rms(prec ) = 0.35215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.6210 2.0169 1.0694 1.0694 1.1828 1.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2851.64030299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22021970
PAW double counting = 5702.51762923 -5641.06884863
entropy T*S EENTRO = 0.02540993
eigenvalues EBANDS = -568.87956163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28872519 eV
energy without entropy = -90.31413512 energy(sigma->0) = -90.29719517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2345993E-02 (-0.7286447E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0408031 magnetization
Broyden mixing:
rms(total) = 0.16323E-01 rms(broyden)= 0.16307E-01
rms(prec ) = 0.28912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.5644 2.5644 1.1315 1.1315 0.9349 0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2854.50038055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31438606
PAW double counting = 5711.07395900 -5649.61881335
entropy T*S EENTRO = 0.02440003
eigenvalues EBANDS = -566.12135157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29107118 eV
energy without entropy = -90.31547121 energy(sigma->0) = -90.29920453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2716048E-02 (-0.2331886E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0394003 magnetization
Broyden mixing:
rms(total) = 0.10052E-01 rms(broyden)= 0.10035E-01
rms(prec ) = 0.20351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
3.0238 2.5407 1.3433 0.9014 1.0977 1.0977 1.0638 1.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2855.15027315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29640534
PAW double counting = 5690.43225275 -5628.97345399
entropy T*S EENTRO = 0.02549392
eigenvalues EBANDS = -565.46094131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29378723 eV
energy without entropy = -90.31928116 energy(sigma->0) = -90.30228521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3241435E-02 (-0.1854136E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0383756 magnetization
Broyden mixing:
rms(total) = 0.10131E-01 rms(broyden)= 0.10129E-01
rms(prec ) = 0.15371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
3.4128 2.4753 2.1145 1.1214 1.1214 0.8952 0.8952 0.9464 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2856.85167998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33777399
PAW double counting = 5693.85259928 -5632.39134889
entropy T*S EENTRO = 0.02527030
eigenvalues EBANDS = -563.80637256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29702867 eV
energy without entropy = -90.32229897 energy(sigma->0) = -90.30545210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2309317E-02 (-0.4177622E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0380673 magnetization
Broyden mixing:
rms(total) = 0.53869E-02 rms(broyden)= 0.53859E-02
rms(prec ) = 0.89375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7747
5.2533 2.7145 2.2612 1.6028 1.0093 1.0093 1.0920 1.0920 0.9206 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2857.41496923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35109780
PAW double counting = 5700.23350853 -5638.77328554
entropy T*S EENTRO = 0.02509091
eigenvalues EBANDS = -563.25750966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29933798 eV
energy without entropy = -90.32442890 energy(sigma->0) = -90.30770162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.3001677E-02 (-0.1455849E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0393857 magnetization
Broyden mixing:
rms(total) = 0.62375E-02 rms(broyden)= 0.62262E-02
rms(prec ) = 0.87758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
5.2509 2.5679 2.4744 0.9668 0.9668 1.3878 1.1155 1.1155 1.1087 0.9619
0.7763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2857.74944068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34413117
PAW double counting = 5698.51739490 -5637.05538335
entropy T*S EENTRO = 0.02466949
eigenvalues EBANDS = -562.92044039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30233966 eV
energy without entropy = -90.32700915 energy(sigma->0) = -90.31056282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4655588E-03 (-0.3236412E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0388012 magnetization
Broyden mixing:
rms(total) = 0.26192E-02 rms(broyden)= 0.26163E-02
rms(prec ) = 0.36812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
5.5605 2.6867 2.3651 1.3764 0.9499 0.9499 1.0703 1.0703 1.0905 1.0905
0.8970 0.7288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2857.87024215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34797986
PAW double counting = 5700.49454545 -5639.03349093
entropy T*S EENTRO = 0.02493856
eigenvalues EBANDS = -562.80326522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30280522 eV
energy without entropy = -90.32774378 energy(sigma->0) = -90.31111807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3679617E-03 (-0.1168103E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0386485 magnetization
Broyden mixing:
rms(total) = 0.11070E-02 rms(broyden)= 0.11042E-02
rms(prec ) = 0.21143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7826
6.5210 2.9634 2.2748 2.2748 0.9840 0.9840 1.0950 1.0950 1.1545 1.1545
1.0208 0.8262 0.8262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2857.87314950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34659626
PAW double counting = 5700.67657660 -5639.21562968
entropy T*S EENTRO = 0.02495248
eigenvalues EBANDS = -562.79924854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30317318 eV
energy without entropy = -90.32812567 energy(sigma->0) = -90.31149068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.6979781E-03 (-0.7823173E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0387754 magnetization
Broyden mixing:
rms(total) = 0.85630E-03 rms(broyden)= 0.85598E-03
rms(prec ) = 0.12573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
7.2461 3.5069 2.5455 2.1739 1.4258 0.9807 0.9807 1.0549 1.0549 1.1024
1.1024 0.9217 0.7818 0.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2857.85675759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34180364
PAW double counting = 5700.62766225 -5639.16648619
entropy T*S EENTRO = 0.02494881
eigenvalues EBANDS = -562.81177128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30387116 eV
energy without entropy = -90.32881997 energy(sigma->0) = -90.31218743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1259530E-03 (-0.1092754E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0387257 magnetization
Broyden mixing:
rms(total) = 0.80055E-03 rms(broyden)= 0.80044E-03
rms(prec ) = 0.10959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8457
7.3924 3.7238 2.6231 2.1950 1.7379 1.2008 1.2008 1.0078 1.0078 1.0963
1.0963 0.9255 0.7901 0.8440 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2857.85525735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34186417
PAW double counting = 5701.02145669 -5639.56036546
entropy T*S EENTRO = 0.02496357
eigenvalues EBANDS = -562.81338793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30399711 eV
energy without entropy = -90.32896068 energy(sigma->0) = -90.31231830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9846559E-04 (-0.2110010E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0386384 magnetization
Broyden mixing:
rms(total) = 0.59351E-03 rms(broyden)= 0.59316E-03
rms(prec ) = 0.83865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
7.6265 4.0009 2.5252 2.3776 1.4612 1.4612 1.1030 1.1030 0.9905 0.9905
1.1231 1.1231 0.9740 0.9740 0.8836 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2857.84322061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34186965
PAW double counting = 5700.83312140 -5639.37208826
entropy T*S EENTRO = 0.02498216
eigenvalues EBANDS = -562.82548911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30409558 eV
energy without entropy = -90.32907774 energy(sigma->0) = -90.31242296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1660325E-04 (-0.6285826E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0387446 magnetization
Broyden mixing:
rms(total) = 0.25978E-03 rms(broyden)= 0.25912E-03
rms(prec ) = 0.35275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8433
7.6978 4.2828 2.5716 2.4319 1.9076 1.1634 1.1634 0.9835 0.9835 1.1787
1.1787 1.0777 1.0777 0.9597 0.9597 0.9362 0.7821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2857.83060681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34110361
PAW double counting = 5700.50306930 -5639.04189003
entropy T*S EENTRO = 0.02495460
eigenvalues EBANDS = -562.83747206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30411218 eV
energy without entropy = -90.32906679 energy(sigma->0) = -90.31243038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1022666E-04 (-0.1840847E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0387442 magnetization
Broyden mixing:
rms(total) = 0.20776E-03 rms(broyden)= 0.20764E-03
rms(prec ) = 0.27052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8581
7.8906 4.6563 2.7897 2.4862 1.8745 1.2632 1.2632 0.9831 0.9831 1.2863
1.1439 1.1439 1.0830 1.0830 0.9463 0.9463 0.7968 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2857.83294525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34128980
PAW double counting = 5700.42520112 -5638.96408054
entropy T*S EENTRO = 0.02494631
eigenvalues EBANDS = -562.83526306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30412241 eV
energy without entropy = -90.32906872 energy(sigma->0) = -90.31243784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3482750E-05 (-0.6737861E-07)
number of electron 50.0000068 magnetization
augmentation part 2.0387442 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.90157801
-Hartree energ DENC = -2857.83163238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34120666
PAW double counting = 5700.35107864 -5638.88995500
entropy T*S EENTRO = 0.02494937
eigenvalues EBANDS = -562.83650238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30412589 eV
energy without entropy = -90.32907526 energy(sigma->0) = -90.31244235
--------------------------------------------------------------------------------------------------------
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 -79.7941 2 -79.7175 3 -79.6928 4 -79.4516 5 -93.1461
6 -93.2330 7 -92.8391 8 -92.8549 9 -39.7206 10 -39.7631
11 -39.7263 12 -39.7810 13 -39.2433 14 -39.5026 15 -39.8824
16 -39.8341 17 -39.6990 18 -43.8025
E-fermi : -5.7928 XC(G=0): -2.6416 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1890 2.00000
2 -23.9337 2.00000
3 -23.6267 2.00000
4 -23.3715 2.00000
5 -14.1283 2.00000
6 -13.4214 2.00000
7 -12.5932 2.00000
8 -11.7062 2.00000
9 -10.5646 2.00000
10 -9.6236 2.00000
11 -9.5742 2.00000
12 -9.2460 2.00000
13 -8.8878 2.00000
14 -8.7807 2.00000
15 -8.4209 2.00000
16 -8.0406 2.00000
17 -7.7887 2.00000
18 -7.7155 2.00000
19 -7.2906 2.00000
20 -6.9370 2.00000
21 -6.8032 2.00000
22 -6.4621 2.00002
23 -6.3608 2.00044
24 -5.9995 2.05653
25 -5.9400 1.94354
26 -0.0653 0.00000
27 0.0598 0.00000
28 0.3343 0.00000
29 0.6272 0.00000
30 0.6748 0.00000
31 1.3254 0.00000
32 1.3777 0.00000
33 1.5413 0.00000
34 1.6117 0.00000
35 1.7009 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1894 2.00000
2 -23.9342 2.00000
3 -23.6272 2.00000
4 -23.3720 2.00000
5 -14.1284 2.00000
6 -13.4218 2.00000
7 -12.5935 2.00000
8 -11.7065 2.00000
9 -10.5652 2.00000
10 -9.6219 2.00000
11 -9.5740 2.00000
12 -9.2454 2.00000
13 -8.8940 2.00000
14 -8.7816 2.00000
15 -8.4191 2.00000
16 -8.0463 2.00000
17 -7.7873 2.00000
18 -7.7101 2.00000
19 -7.2924 2.00000
20 -6.9416 2.00000
21 -6.8030 2.00000
22 -6.4633 2.00002
23 -6.3616 2.00044
24 -5.9996 2.05662
25 -5.9418 1.94922
26 0.0099 0.00000
27 0.1710 0.00000
28 0.3449 0.00000
29 0.5495 0.00000
30 0.8610 0.00000
31 0.9887 0.00000
32 1.2819 0.00000
33 1.4519 0.00000
34 1.6273 0.00000
35 1.7203 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1895 2.00000
2 -23.9341 2.00000
3 -23.6273 2.00000
4 -23.3720 2.00000
5 -14.1283 2.00000
6 -13.4218 2.00000
7 -12.5943 2.00000
8 -11.7062 2.00000
9 -10.5616 2.00000
10 -9.6299 2.00000
11 -9.5727 2.00000
12 -9.2454 2.00000
13 -8.8863 2.00000
14 -8.7817 2.00000
15 -8.4259 2.00000
16 -8.0447 2.00000
17 -7.7877 2.00000
18 -7.7152 2.00000
19 -7.2904 2.00000
20 -6.9338 2.00000
21 -6.8056 2.00000
22 -6.4615 2.00002
23 -6.3642 2.00041
24 -5.9996 2.05659
25 -5.9382 1.93790
26 -0.0550 0.00000
27 0.1809 0.00000
28 0.4838 0.00000
29 0.5565 0.00000
30 0.6677 0.00000
31 0.9978 0.00000
32 1.3813 0.00000
33 1.4832 0.00000
34 1.5472 0.00000
35 1.6783 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1895 2.00000
2 -23.9342 2.00000
3 -23.6273 2.00000
4 -23.3720 2.00000
5 -14.1285 2.00000
6 -13.4217 2.00000
7 -12.5935 2.00000
8 -11.7067 2.00000
9 -10.5649 2.00000
10 -9.6238 2.00000
11 -9.5745 2.00000
12 -9.2465 2.00000
13 -8.8882 2.00000
14 -8.7812 2.00000
15 -8.4215 2.00000
16 -8.0410 2.00000
17 -7.7894 2.00000
18 -7.7161 2.00000
19 -7.2914 2.00000
20 -6.9379 2.00000
21 -6.8040 2.00000
22 -6.4629 2.00002
23 -6.3613 2.00044
24 -6.0003 2.05715
25 -5.9408 1.94622
26 -0.0595 0.00000
27 0.0611 0.00000
28 0.4524 0.00000
29 0.6627 0.00000
30 0.7385 0.00000
31 1.0058 0.00000
32 1.3700 0.00000
33 1.4487 0.00000
34 1.5792 0.00000
35 1.6315 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1894 2.00000
2 -23.9342 2.00000
3 -23.6273 2.00000
4 -23.3720 2.00000
5 -14.1282 2.00000
6 -13.4220 2.00000
7 -12.5941 2.00000
8 -11.7062 2.00000
9 -10.5618 2.00000
10 -9.6277 2.00000
11 -9.5721 2.00000
12 -9.2442 2.00000
13 -8.8920 2.00000
14 -8.7821 2.00000
15 -8.4235 2.00000
16 -8.0498 2.00000
17 -7.7858 2.00000
18 -7.7091 2.00000
19 -7.2915 2.00000
20 -6.9375 2.00000
21 -6.8050 2.00000
22 -6.4619 2.00002
23 -6.3642 2.00041
24 -5.9989 2.05603
25 -5.9392 1.94115
26 0.0272 0.00000
27 0.2306 0.00000
28 0.5244 0.00000
29 0.6146 0.00000
30 0.7097 0.00000
31 1.0913 0.00000
32 1.2713 0.00000
33 1.3146 0.00000
34 1.4126 0.00000
35 1.4811 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1893 2.00000
2 -23.9341 2.00000
3 -23.6272 2.00000
4 -23.3722 2.00000
5 -14.1283 2.00000
6 -13.4218 2.00000
7 -12.5943 2.00000
8 -11.7063 2.00000
9 -10.5616 2.00000
10 -9.6298 2.00000
11 -9.5728 2.00000
12 -9.2453 2.00000
13 -8.8862 2.00000
14 -8.7816 2.00000
15 -8.4260 2.00000
16 -8.0447 2.00000
17 -7.7876 2.00000
18 -7.7150 2.00000
19 -7.2905 2.00000
20 -6.9338 2.00000
21 -6.8058 2.00000
22 -6.4614 2.00002
23 -6.3640 2.00041
24 -5.9995 2.05650
25 -5.9382 1.93778
26 -0.0479 0.00000
27 0.1437 0.00000
28 0.5520 0.00000
29 0.7036 0.00000
30 0.7994 0.00000
31 0.9856 0.00000
32 1.1021 0.00000
33 1.3692 0.00000
34 1.4455 0.00000
35 1.5799 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1895 2.00000
2 -23.9341 2.00000
3 -23.6273 2.00000
4 -23.3720 2.00000
5 -14.1285 2.00000
6 -13.4218 2.00000
7 -12.5934 2.00000
8 -11.7065 2.00000
9 -10.5651 2.00000
10 -9.6218 2.00000
11 -9.5741 2.00000
12 -9.2453 2.00000
13 -8.8940 2.00000
14 -8.7816 2.00000
15 -8.4192 2.00000
16 -8.0463 2.00000
17 -7.7871 2.00000
18 -7.7101 2.00000
19 -7.2923 2.00000
20 -6.9417 2.00000
21 -6.8032 2.00000
22 -6.4635 2.00002
23 -6.3614 2.00044
24 -5.9996 2.05659
25 -5.9418 1.94932
26 0.0097 0.00000
27 0.1523 0.00000
28 0.4662 0.00000
29 0.5813 0.00000
30 0.9504 0.00000
31 1.0118 0.00000
32 1.1771 0.00000
33 1.2532 0.00000
34 1.5642 0.00000
35 1.6239 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1891 2.00000
2 -23.9337 2.00000
3 -23.6269 2.00000
4 -23.3716 2.00000
5 -14.1281 2.00000
6 -13.4218 2.00000
7 -12.5940 2.00000
8 -11.7057 2.00000
9 -10.5615 2.00000
10 -9.6275 2.00000
11 -9.5719 2.00000
12 -9.2438 2.00000
13 -8.8916 2.00000
14 -8.7816 2.00000
15 -8.4231 2.00000
16 -8.0495 2.00000
17 -7.7850 2.00000
18 -7.7086 2.00000
19 -7.2910 2.00000
20 -6.9371 2.00000
21 -6.8043 2.00000
22 -6.4615 2.00002
23 -6.3633 2.00042
24 -5.9983 2.05553
25 -5.9388 1.93974
26 0.0408 0.00000
27 0.1763 0.00000
28 0.5868 0.00000
29 0.7246 0.00000
30 0.8604 0.00000
31 1.0823 0.00000
32 1.1895 0.00000
33 1.2338 0.00000
34 1.2881 0.00000
35 1.4968 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
13.699 -16.786 -0.023 -0.024 0.000 0.029 0.030 -0.000
-16.786 20.599 0.029 0.031 -0.000 -0.037 -0.039 0.001
-0.023 0.029 -10.271 0.010 -0.053 12.691 -0.013 0.071
-0.024 0.031 0.010 -10.256 0.041 -0.013 12.671 -0.055
0.000 -0.000 -0.053 0.041 -10.382 0.071 -0.055 12.840
0.029 -0.037 12.691 -0.013 0.071 -15.601 0.018 -0.095
0.030 -0.039 -0.013 12.671 -0.055 0.018 -15.575 0.073
-0.000 0.001 0.071 -0.055 12.840 -0.095 0.073 -15.801
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.079 0.080 -0.001 0.032 0.032 -0.001
0.574 0.138 0.075 0.078 -0.002 0.014 0.015 -0.000
0.079 0.075 2.261 -0.026 0.112 0.278 -0.015 0.074
0.080 0.078 -0.026 2.246 -0.079 -0.015 0.260 -0.056
-0.001 -0.002 0.112 -0.079 2.498 0.074 -0.056 0.434
0.032 0.014 0.278 -0.015 0.074 0.038 -0.005 0.021
0.032 0.015 -0.015 0.260 -0.056 -0.005 0.035 -0.016
-0.001 -0.000 0.074 -0.056 0.434 0.021 -0.016 0.084
------------------------ 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 737.78208 869.81516 -719.69759 -67.29630 -29.60682 -296.00328
Hartree 1410.52198 1334.87391 112.44022 -36.79134 -25.25359 -203.46149
E(xc) -204.13159 -203.58122 -204.20199 -0.06127 -0.01367 -0.29135
Local -2734.28899 -2766.71710 29.42279 99.94826 55.30522 486.67887
n-local 15.95155 15.92005 17.79851 -0.48096 0.40017 0.66364
augment 7.73093 7.08981 6.84172 0.21763 -0.09754 0.59697
Kinetic 755.74268 732.61254 745.93574 4.25550 -0.94519 11.43398
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1583071 -2.4537972 -3.9275346 -0.2084789 -0.2114257 -0.3826509
in kB -5.0601680 -3.9314182 -6.2926069 -0.3340201 -0.3387414 -0.6130747
external PRESSURE = -5.0947310 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
-----------------------------------------------------------------------------------------------
-.392E+02 0.145E+03 0.783E+02 0.393E+02 -.154E+03 -.882E+02 -.242E+00 0.960E+01 0.995E+01 0.101E-03 -.293E-03 0.213E-04
-.109E+03 -.657E+02 -.723E+02 0.113E+03 0.666E+02 0.947E+02 -.430E+01 -.109E+01 -.224E+02 0.153E-03 -.189E-03 0.732E-04
0.117E+03 0.752E+02 -.995E+02 -.130E+03 -.802E+02 0.107E+03 0.132E+02 0.493E+01 -.744E+01 0.165E-04 -.535E-03 0.385E-03
0.132E+03 -.143E+03 0.633E+02 -.162E+03 0.160E+03 -.507E+02 0.301E+02 -.166E+02 -.126E+02 -.258E-03 -.374E-04 0.271E-03
0.645E+02 0.160E+03 -.340E+01 -.661E+02 -.163E+03 0.409E+01 0.199E+01 0.326E+01 -.784E+00 0.113E-04 -.198E-03 0.248E-03
-.139E+03 0.750E+02 0.588E+02 0.142E+03 -.762E+02 -.603E+02 -.309E+01 0.125E+01 0.140E+01 0.120E-03 -.341E-03 -.640E-04
0.135E+02 -.818E+02 -.137E+03 -.141E+02 0.837E+02 0.140E+03 -.112E+00 -.169E+01 -.314E+01 -.542E-04 -.886E-04 0.298E-04
-.214E+02 -.143E+03 0.549E+02 0.214E+02 0.146E+03 -.567E+02 0.185E+00 -.296E+01 0.159E+01 -.999E-04 0.284E-03 -.125E-03
0.685E+00 0.400E+02 -.353E+02 -.230E+00 -.423E+02 0.378E+02 -.416E+00 0.209E+01 -.243E+01 0.159E-04 -.503E-04 0.856E-04
0.293E+02 0.305E+02 0.332E+02 -.312E+02 -.317E+02 -.357E+02 0.171E+01 0.126E+01 0.242E+01 0.476E-04 -.223E-04 0.887E-05
-.213E+02 0.918E+01 0.492E+02 0.220E+02 -.924E+01 -.520E+02 -.657E+00 0.116E-01 0.302E+01 -.652E-05 -.371E-04 -.460E-04
-.383E+02 0.270E+02 -.196E+02 0.405E+02 -.285E+02 0.213E+02 -.218E+01 0.148E+01 -.179E+01 -.576E-05 0.119E-04 0.384E-04
0.305E+02 -.120E+02 -.434E+02 -.328E+02 0.124E+02 0.457E+02 0.230E+01 -.431E+00 -.223E+01 -.441E-04 -.164E-04 0.576E-04
-.225E+02 -.253E+02 -.360E+02 0.254E+02 0.264E+02 0.369E+02 -.277E+01 -.108E+01 -.115E+01 0.580E-04 0.242E-04 0.873E-04
-.113E-01 -.357E+02 -.227E+02 -.827E+00 0.377E+02 0.250E+02 0.841E+00 -.200E+01 -.231E+01 -.469E-04 0.728E-04 0.266E-04
0.159E+02 -.171E+02 0.382E+02 -.180E+02 0.170E+02 -.402E+02 0.210E+01 0.111E+00 0.213E+01 0.106E-05 0.317E-04 -.408E-04
-.302E+02 -.240E+02 0.228E+02 0.327E+02 0.250E+02 -.241E+02 -.259E+01 -.961E+00 0.141E+01 -.522E-04 -.245E-05 -.350E-04
-.160E+02 -.116E+02 0.968E+02 0.189E+02 0.113E+02 -.104E+03 -.282E+01 0.284E+00 0.773E+01 -.387E-04 -.763E-05 0.109E-03
-----------------------------------------------------------------------------------------------
-.332E+02 0.252E+01 0.266E+02 0.178E-13 0.480E-13 -.426E-13 0.332E+02 -.250E+01 -.266E+02 -.828E-04 -.139E-02 0.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70526 2.69564 4.91536 -0.096647 0.193188 0.113699
6.05751 5.04904 5.27446 -0.109710 -0.156652 -0.069699
2.48888 3.65135 6.21705 0.124065 -0.100313 -0.077309
1.68682 6.02856 5.22087 0.176115 0.088862 -0.066029
3.23185 2.35467 5.57641 0.385388 -0.066198 -0.094907
6.13589 3.48341 4.75212 -0.017685 0.100152 -0.066117
2.35451 5.25719 6.52487 -0.710115 0.191655 0.039995
5.79301 6.55713 4.63651 0.161276 -0.070313 -0.206702
3.42494 1.39376 6.68116 0.038565 -0.210268 0.117522
2.43418 1.78112 4.46826 -0.160950 -0.001784 -0.046070
6.45994 3.48342 3.28665 0.017316 -0.045890 0.174782
7.15600 2.78738 5.58428 -0.017778 0.031280 -0.055824
1.31143 5.44967 7.55962 0.024789 -0.031486 0.069835
3.65739 5.76617 7.02297 0.128017 0.058541 -0.251941
5.39863 7.49458 5.72160 0.001995 -0.035393 0.010301
4.71810 6.48738 3.59025 -0.036101 0.009978 0.109243
7.03986 7.02613 3.95873 -0.034347 0.041412 0.066855
2.04666 5.97859 4.31940 0.125808 0.003230 0.232367
-----------------------------------------------------------------------------------
total drift: 0.009954 0.025901 -0.025689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3041258910 eV
energy without entropy= -90.3290752569 energy(sigma->0) = -90.31244235
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.975 0.004 4.213
2 1.238 2.959 0.005 4.202
3 1.235 2.984 0.005 4.224
4 1.243 2.948 0.010 4.200
5 0.672 0.961 0.314 1.947
6 0.670 0.949 0.302 1.922
7 0.674 0.962 0.302 1.938
8 0.688 0.974 0.198 1.861
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.155
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.04
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.616
User time (sec): 160.676
System time (sec): 0.940
Elapsed time (sec): 161.794
Maximum memory used (kb): 893916.
Average memory used (kb): N/A
Minor page faults: 177156
Major page faults: 0
Voluntary context switches: 2471