./iterations/neb0_image03_iter188_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 05:15:39
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 0.459 0.263 0.493- 5 1.63 6 1.63
2 0.530 0.494 0.372- 6 1.64 8 1.65
3 0.307 0.350 0.700- 7 1.63 5 1.65
4 0.323 0.611 0.621- 18 0.97 7 1.67
5 0.325 0.237 0.582- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.583 0.350 0.432- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.261 0.503 0.733- 14 1.48 13 1.49 3 1.63 4 1.67
8 0.559 0.656 0.363- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.270 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.113 0.515 0.730- 7 1.49
14 0.318 0.536 0.865- 7 1.48
15 0.433 0.726 0.326- 8 1.49
16 0.662 0.681 0.257- 8 1.50
17 0.609 0.708 0.494- 8 1.49
18 0.259 0.653 0.563- 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)
0.459402600 0.262890760 0.493457650
0.530049340 0.493575070 0.371877580
0.307109420 0.350206940 0.699865800
0.323439780 0.611032010 0.621292830
0.324741440 0.236574880 0.582104970
0.583174550 0.349842470 0.431514950
0.261213440 0.503488470 0.732968780
0.559390510 0.655810220 0.363346370
0.338838080 0.104785320 0.648590200
0.206040010 0.239506480 0.492243470
0.639847200 0.270407580 0.319168530
0.683555260 0.375397890 0.539324160
0.112769220 0.514608630 0.730173120
0.318160200 0.536374030 0.865219020
0.433119530 0.725845140 0.325607520
0.661873770 0.681404090 0.256859070
0.608803210 0.707876560 0.494400510
0.258558650 0.652891510 0.563043250
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)
0.45940260 0.26289076 0.49345765
0.53004934 0.49357507 0.37187758
0.30710942 0.35020694 0.69986580
0.32343978 0.61103201 0.62129283
0.32474144 0.23657488 0.58210497
0.58317455 0.34984247 0.43151495
0.26121344 0.50348847 0.73296878
0.55939051 0.65581022 0.36334637
0.33883808 0.10478532 0.64859020
0.20604001 0.23950648 0.49224347
0.63984720 0.27040758 0.31916853
0.68355526 0.37539789 0.53932416
0.11276922 0.51460863 0.73017312
0.31816020 0.53637403 0.86521902
0.43311953 0.72584514 0.32560752
0.66187377 0.68140409 0.25685907
0.60880321 0.70787656 0.49440051
0.25855865 0.65289151 0.56304325
position of ions in cartesian coordinates (Angst):
4.59402600 2.62890760 4.93457650
5.30049340 4.93575070 3.71877580
3.07109420 3.50206940 6.99865800
3.23439780 6.11032010 6.21292830
3.24741440 2.36574880 5.82104970
5.83174550 3.49842470 4.31514950
2.61213440 5.03488470 7.32968780
5.59390510 6.55810220 3.63346370
3.38838080 1.04785320 6.48590200
2.06040010 2.39506480 4.92243470
6.39847200 2.70407580 3.19168530
6.83555260 3.75397890 5.39324160
1.12769220 5.14608630 7.30173120
3.18160200 5.36374030 8.65219020
4.33119530 7.25845140 3.25607520
6.61873770 6.81404090 2.56859070
6.08803210 7.07876560 4.94400510
2.58558650 6.52891510 5.63043250
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3641128E+03 (-0.1432436E+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 = 874.69160985
-Hartree energ DENC = -2669.26985779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81006047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00051427
eigenvalues EBANDS = -273.84330114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.11281510 eV
energy without entropy = 364.11332938 energy(sigma->0) = 364.11298653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3640717E+03 (-0.3540392E+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 = 874.69160985
-Hartree energ DENC = -2669.26985779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81006047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00290401
eigenvalues EBANDS = -637.91842339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.04111114 eV
energy without entropy = 0.03820713 energy(sigma->0) = 0.04014314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9611833E+02 (-0.9581090E+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 = 874.69160985
-Hartree energ DENC = -2669.26985779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81006047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02383215
eigenvalues EBANDS = -734.05767930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07721663 eV
energy without entropy = -96.10104878 energy(sigma->0) = -96.08516068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4187033E+01 (-0.4175278E+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 = 874.69160985
-Hartree energ DENC = -2669.26985779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81006047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02870559
eigenvalues EBANDS = -738.24958623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26425012 eV
energy without entropy = -100.29295571 energy(sigma->0) = -100.27381865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8221216E-01 (-0.8217615E-01)
number of electron 50.0000100 magnetization
augmentation part 2.6717081 magnetization
Broyden mixing:
rms(total) = 0.22221E+01 rms(broyden)= 0.22211E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2669.26985779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81006047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02831577
eigenvalues EBANDS = -738.33140857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34646228 eV
energy without entropy = -100.37477805 energy(sigma->0) = -100.35590087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8628405E+01 (-0.3095143E+01)
number of electron 50.0000083 magnetization
augmentation part 2.1111409 magnetization
Broyden mixing:
rms(total) = 0.11690E+01 rms(broyden)= 0.11686E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2772.70325325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56405166
PAW double counting = 3103.84827598 -3042.26056550
entropy T*S EENTRO = 0.03316948
eigenvalues EBANDS = -631.52649682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71805740 eV
energy without entropy = -91.75122688 energy(sigma->0) = -91.72911389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8400165E+00 (-0.1834426E+00)
number of electron 50.0000082 magnetization
augmentation part 2.0239375 magnetization
Broyden mixing:
rms(total) = 0.48306E+00 rms(broyden)= 0.48299E+00
rms(prec ) = 0.59139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
1.1343 1.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2799.67920204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68098426
PAW double counting = 4731.71224378 -4670.23669415
entropy T*S EENTRO = 0.03608853
eigenvalues EBANDS = -605.71822231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87804089 eV
energy without entropy = -90.91412942 energy(sigma->0) = -90.89007040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3925973E+00 (-0.5474646E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0440131 magnetization
Broyden mixing:
rms(total) = 0.17173E+00 rms(broyden)= 0.17170E+00
rms(prec ) = 0.23733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.1518 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2815.33505198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93399374
PAW double counting = 5448.79378590 -5387.32225177
entropy T*S EENTRO = 0.02936869
eigenvalues EBANDS = -590.91204925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48544362 eV
energy without entropy = -90.51481232 energy(sigma->0) = -90.49523319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9802589E-01 (-0.1195688E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0489307 magnetization
Broyden mixing:
rms(total) = 0.46640E-01 rms(broyden)= 0.46607E-01
rms(prec ) = 0.93478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
2.3189 1.0740 1.1729 1.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2830.83726831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91705288
PAW double counting = 5728.82953699 -5667.40658230
entropy T*S EENTRO = 0.02430633
eigenvalues EBANDS = -576.24122438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38741774 eV
energy without entropy = -90.41172407 energy(sigma->0) = -90.39551985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7578015E-02 (-0.5063933E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0409562 magnetization
Broyden mixing:
rms(total) = 0.37171E-01 rms(broyden)= 0.37155E-01
rms(prec ) = 0.67917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
2.1851 1.5050 0.9663 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2837.46632391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21790548
PAW double counting = 5768.87979304 -5707.47155490
entropy T*S EENTRO = 0.02383109
eigenvalues EBANDS = -569.89025157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37983972 eV
energy without entropy = -90.40367081 energy(sigma->0) = -90.38778342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2135919E-02 (-0.1300532E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0444236 magnetization
Broyden mixing:
rms(total) = 0.16301E-01 rms(broyden)= 0.16286E-01
rms(prec ) = 0.44543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
2.5174 2.0038 1.0531 1.0531 1.0346 1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2839.17079842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21662940
PAW double counting = 5736.55900885 -5675.12632768
entropy T*S EENTRO = 0.02522234
eigenvalues EBANDS = -568.21247117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38197564 eV
energy without entropy = -90.40719798 energy(sigma->0) = -90.39038309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2462854E-02 (-0.7008096E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0427087 magnetization
Broyden mixing:
rms(total) = 0.14681E-01 rms(broyden)= 0.14678E-01
rms(prec ) = 0.29372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
2.6069 2.6069 1.1390 1.1390 0.8877 1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2843.44360488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35884527
PAW double counting = 5738.32768152 -5676.88922532
entropy T*S EENTRO = 0.02456083
eigenvalues EBANDS = -564.08945696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38443849 eV
energy without entropy = -90.40899932 energy(sigma->0) = -90.39262544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3607535E-02 (-0.4134128E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0423729 magnetization
Broyden mixing:
rms(total) = 0.81377E-02 rms(broyden)= 0.81304E-02
rms(prec ) = 0.17089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
2.9839 2.5327 1.2372 1.2372 1.1711 0.9096 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2845.10725127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36762031
PAW double counting = 5719.29854938 -5657.84866736
entropy T*S EENTRO = 0.02338902
eigenvalues EBANDS = -562.44844716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38804603 eV
energy without entropy = -90.41143505 energy(sigma->0) = -90.39584237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4052315E-02 (-0.1548854E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0422629 magnetization
Broyden mixing:
rms(total) = 0.71756E-02 rms(broyden)= 0.71731E-02
rms(prec ) = 0.12027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
3.5513 2.5551 1.8215 1.1740 1.1740 0.9686 0.9686 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2846.11190240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38160696
PAW double counting = 5720.29280526 -5658.83722834
entropy T*S EENTRO = 0.02258536
eigenvalues EBANDS = -561.46672623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39209834 eV
energy without entropy = -90.41468370 energy(sigma->0) = -90.39962680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2025069E-02 (-0.4006031E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0419900 magnetization
Broyden mixing:
rms(total) = 0.34451E-02 rms(broyden)= 0.34438E-02
rms(prec ) = 0.68216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
4.7064 2.6331 2.3064 1.0246 1.0246 1.1657 1.1657 0.9223 1.0969 1.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2846.71833545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38922148
PAW double counting = 5717.65334029 -5656.19688476
entropy T*S EENTRO = 0.02246213
eigenvalues EBANDS = -560.87068815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39412341 eV
energy without entropy = -90.41658554 energy(sigma->0) = -90.40161079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2230033E-02 (-0.5342863E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0421470 magnetization
Broyden mixing:
rms(total) = 0.30282E-02 rms(broyden)= 0.30256E-02
rms(prec ) = 0.47419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
5.2365 2.7040 2.3340 1.0943 1.0943 1.0860 1.0860 1.1605 1.1605 0.9101
0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2846.92783720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38535816
PAW double counting = 5718.88168712 -5657.42462860
entropy T*S EENTRO = 0.02244986
eigenvalues EBANDS = -560.66014382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39635345 eV
energy without entropy = -90.41880331 energy(sigma->0) = -90.40383673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5136264E-03 (-0.8307607E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0422507 magnetization
Broyden mixing:
rms(total) = 0.16832E-02 rms(broyden)= 0.16826E-02
rms(prec ) = 0.31063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
5.8162 2.7374 2.3615 1.1482 1.1482 0.9934 0.9934 0.9324 1.1183 1.1183
1.0561 1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2846.96715798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38375608
PAW double counting = 5718.26325995 -5656.80640963
entropy T*S EENTRO = 0.02218102
eigenvalues EBANDS = -560.61925755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39686707 eV
energy without entropy = -90.41904809 energy(sigma->0) = -90.40426074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.6365323E-03 (-0.1219053E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0420043 magnetization
Broyden mixing:
rms(total) = 0.12000E-02 rms(broyden)= 0.11981E-02
rms(prec ) = 0.21643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8308
6.5691 3.1769 2.5232 2.1515 1.1182 1.1182 0.9797 0.9797 1.1507 1.1507
0.9063 0.9879 0.9879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2847.00358282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38260735
PAW double counting = 5718.76203686 -5657.30600871
entropy T*S EENTRO = 0.02194438
eigenvalues EBANDS = -560.58126170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39750360 eV
energy without entropy = -90.41944798 energy(sigma->0) = -90.40481840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.5700931E-03 (-0.7885302E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0420838 magnetization
Broyden mixing:
rms(total) = 0.64103E-03 rms(broyden)= 0.64017E-03
rms(prec ) = 0.10989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8697
7.2853 3.7094 2.6273 2.1527 1.1056 1.1056 1.1549 1.1549 1.0824 1.0824
0.9167 0.9167 0.9411 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2846.97809633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37919566
PAW double counting = 5718.77578950 -5657.31991820
entropy T*S EENTRO = 0.02179656
eigenvalues EBANDS = -560.60360194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39807370 eV
energy without entropy = -90.41987026 energy(sigma->0) = -90.40533922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9316602E-04 (-0.7533608E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0420842 magnetization
Broyden mixing:
rms(total) = 0.50660E-03 rms(broyden)= 0.50632E-03
rms(prec ) = 0.87552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
7.6613 4.0857 2.6405 1.9032 1.6927 1.0864 1.0864 0.9833 0.9833 1.2109
1.2109 0.8793 0.9950 1.0337 1.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2846.97495104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37931929
PAW double counting = 5718.88931793 -5657.43342295
entropy T*S EENTRO = 0.02169793
eigenvalues EBANDS = -560.60688908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39816686 eV
energy without entropy = -90.41986480 energy(sigma->0) = -90.40539951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.7796502E-04 (-0.2096958E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0421005 magnetization
Broyden mixing:
rms(total) = 0.42740E-03 rms(broyden)= 0.42667E-03
rms(prec ) = 0.70678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8869
7.7707 4.4428 2.6515 2.2756 1.4143 1.4143 1.0671 1.0671 0.9682 0.9682
1.1320 1.1320 1.0861 1.0861 0.8683 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2846.95217516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37879001
PAW double counting = 5718.78839784 -5657.33232306
entropy T*S EENTRO = 0.02155070
eigenvalues EBANDS = -560.62924621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39824483 eV
energy without entropy = -90.41979553 energy(sigma->0) = -90.40542839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2118303E-04 (-0.5441777E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0421381 magnetization
Broyden mixing:
rms(total) = 0.40644E-03 rms(broyden)= 0.40629E-03
rms(prec ) = 0.63014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8951
8.0373 4.6591 2.5713 2.5713 1.5531 1.5531 1.0525 1.0525 1.4269 0.9983
0.9983 1.1503 1.1503 0.9444 0.9444 0.8890 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2846.94598454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37831364
PAW double counting = 5718.49429252 -5657.03813964
entropy T*S EENTRO = 0.02151259
eigenvalues EBANDS = -560.63502163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39826601 eV
energy without entropy = -90.41977861 energy(sigma->0) = -90.40543688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1276275E-04 (-0.5216904E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0421485 magnetization
Broyden mixing:
rms(total) = 0.29504E-03 rms(broyden)= 0.29474E-03
rms(prec ) = 0.47522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9075
8.2591 5.0693 2.9232 2.4078 2.1189 1.0352 1.0352 1.1658 1.1658 0.9806
0.9806 1.1812 1.1812 1.1308 0.8867 0.8867 0.9633 0.9633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2846.94865559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37837442
PAW double counting = 5718.41818484 -5656.96201213
entropy T*S EENTRO = 0.02147320
eigenvalues EBANDS = -560.63240456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39827877 eV
energy without entropy = -90.41975198 energy(sigma->0) = -90.40543651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4761793E-05 (-0.2109233E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0421485 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69160985
-Hartree energ DENC = -2846.95214627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37882661
PAW double counting = 5718.69981932 -5657.24373737
entropy T*S EENTRO = 0.02138967
eigenvalues EBANDS = -560.62919655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39828354 eV
energy without entropy = -90.41967321 energy(sigma->0) = -90.40541343
--------------------------------------------------------------------------------------------------------
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 -79.7087 2 -79.5711 3 -79.6211 4 -79.6071 5 -93.0906
6 -93.0914 7 -92.9489 8 -92.6609 9 -39.6305 10 -39.6244
11 -39.6101 12 -39.6303 13 -39.6100 14 -39.5773 15 -39.6519
16 -39.5367 17 -39.5610 18 -44.0086
E-fermi : -5.7678 XC(G=0): -2.6611 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2021 2.00000
2 -23.9651 2.00000
3 -23.6101 2.00000
4 -23.3251 2.00000
5 -14.0906 2.00000
6 -13.2803 2.00000
7 -12.4789 2.00000
8 -11.4875 2.00000
9 -10.4478 2.00000
10 -9.9111 2.00000
11 -9.4197 2.00000
12 -9.1971 2.00000
13 -8.9983 2.00000
14 -8.7514 2.00000
15 -8.2176 2.00000
16 -8.0612 2.00000
17 -7.8386 2.00000
18 -7.5627 2.00000
19 -7.2287 2.00000
20 -6.8648 2.00000
21 -6.6530 2.00000
22 -6.3813 2.00013
23 -6.3028 2.00102
24 -6.1054 2.03815
25 -5.9191 1.95602
26 -0.0807 0.00000
27 0.1985 0.00000
28 0.5892 0.00000
29 0.6390 0.00000
30 0.7321 0.00000
31 1.1365 0.00000
32 1.4555 0.00000
33 1.5319 0.00000
34 1.6485 0.00000
35 1.6772 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2026 2.00000
2 -23.9657 2.00000
3 -23.6106 2.00000
4 -23.3256 2.00000
5 -14.0908 2.00000
6 -13.2807 2.00000
7 -12.4793 2.00000
8 -11.4881 2.00000
9 -10.4466 2.00000
10 -9.9125 2.00000
11 -9.4215 2.00000
12 -9.1969 2.00000
13 -8.9976 2.00000
14 -8.7523 2.00000
15 -8.2182 2.00000
16 -8.0615 2.00000
17 -7.8393 2.00000
18 -7.5627 2.00000
19 -7.2303 2.00000
20 -6.8666 2.00000
21 -6.6535 2.00000
22 -6.3829 2.00012
23 -6.3041 2.00099
24 -6.1011 2.04005
25 -5.9248 1.97215
26 0.0519 0.00000
27 0.2786 0.00000
28 0.5161 0.00000
29 0.6101 0.00000
30 0.7418 0.00000
31 0.9624 0.00000
32 1.2709 0.00000
33 1.4536 0.00000
34 1.6682 0.00000
35 1.7595 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2027 2.00000
2 -23.9657 2.00000
3 -23.6106 2.00000
4 -23.3255 2.00000
5 -14.0905 2.00000
6 -13.2805 2.00000
7 -12.4802 2.00000
8 -11.4882 2.00000
9 -10.4450 2.00000
10 -9.9125 2.00000
11 -9.4227 2.00000
12 -9.1990 2.00000
13 -8.9970 2.00000
14 -8.7490 2.00000
15 -8.2182 2.00000
16 -8.0646 2.00000
17 -7.8406 2.00000
18 -7.5650 2.00000
19 -7.2284 2.00000
20 -6.8685 2.00000
21 -6.6526 2.00000
22 -6.3825 2.00012
23 -6.2974 2.00117
24 -6.1085 2.03677
25 -5.9169 1.94945
26 -0.0445 0.00000
27 0.2650 0.00000
28 0.5059 0.00000
29 0.6583 0.00000
30 0.9207 0.00000
31 1.0388 0.00000
32 1.1174 0.00000
33 1.5804 0.00000
34 1.5974 0.00000
35 1.6981 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2027 2.00000
2 -23.9656 2.00000
3 -23.6105 2.00000
4 -23.3255 2.00000
5 -14.0909 2.00000
6 -13.2804 2.00000
7 -12.4795 2.00000
8 -11.4881 2.00000
9 -10.4478 2.00000
10 -9.9116 2.00000
11 -9.4205 2.00000
12 -9.1984 2.00000
13 -8.9969 2.00000
14 -8.7533 2.00000
15 -8.2158 2.00000
16 -8.0634 2.00000
17 -7.8389 2.00000
18 -7.5638 2.00000
19 -7.2311 2.00000
20 -6.8645 2.00000
21 -6.6526 2.00000
22 -6.3820 2.00012
23 -6.3039 2.00100
24 -6.1065 2.03765
25 -5.9198 1.95808
26 -0.0381 0.00000
27 0.2212 0.00000
28 0.5292 0.00000
29 0.6812 0.00000
30 0.7792 0.00000
31 1.0861 0.00000
32 1.2804 0.00000
33 1.5163 0.00000
34 1.5219 0.00000
35 1.7575 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2026 2.00000
2 -23.9656 2.00000
3 -23.6105 2.00000
4 -23.3256 2.00000
5 -14.0905 2.00000
6 -13.2805 2.00000
7 -12.4802 2.00000
8 -11.4884 2.00000
9 -10.4435 2.00000
10 -9.9133 2.00000
11 -9.4241 2.00000
12 -9.1982 2.00000
13 -8.9957 2.00000
14 -8.7496 2.00000
15 -8.2184 2.00000
16 -8.0645 2.00000
17 -7.8408 2.00000
18 -7.5643 2.00000
19 -7.2291 2.00000
20 -6.8694 2.00000
21 -6.6522 2.00000
22 -6.3830 2.00012
23 -6.2981 2.00115
24 -6.1034 2.03902
25 -5.9218 1.96387
26 0.0766 0.00000
27 0.3135 0.00000
28 0.5239 0.00000
29 0.6502 0.00000
30 0.8100 0.00000
31 1.0145 0.00000
32 1.1859 0.00000
33 1.3558 0.00000
34 1.4570 0.00000
35 1.6606 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2026 2.00000
2 -23.9655 2.00000
3 -23.6106 2.00000
4 -23.3256 2.00000
5 -14.0906 2.00000
6 -13.2803 2.00000
7 -12.4804 2.00000
8 -11.4882 2.00000
9 -10.4446 2.00000
10 -9.9125 2.00000
11 -9.4231 2.00000
12 -9.1999 2.00000
13 -8.9948 2.00000
14 -8.7505 2.00000
15 -8.2158 2.00000
16 -8.0664 2.00000
17 -7.8402 2.00000
18 -7.5653 2.00000
19 -7.2300 2.00000
20 -6.8675 2.00000
21 -6.6515 2.00000
22 -6.3827 2.00012
23 -6.2978 2.00115
24 -6.1089 2.03661
25 -5.9167 1.94905
26 -0.0347 0.00000
27 0.2690 0.00000
28 0.5941 0.00000
29 0.6728 0.00000
30 0.8502 0.00000
31 1.0449 0.00000
32 1.2705 0.00000
33 1.3666 0.00000
34 1.5487 0.00000
35 1.6464 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2026 2.00000
2 -23.9657 2.00000
3 -23.6105 2.00000
4 -23.3256 2.00000
5 -14.0909 2.00000
6 -13.2803 2.00000
7 -12.4796 2.00000
8 -11.4880 2.00000
9 -10.4463 2.00000
10 -9.9124 2.00000
11 -9.4218 2.00000
12 -9.1976 2.00000
13 -8.9957 2.00000
14 -8.7536 2.00000
15 -8.2159 2.00000
16 -8.0634 2.00000
17 -7.8390 2.00000
18 -7.5629 2.00000
19 -7.2319 2.00000
20 -6.8655 2.00000
21 -6.6526 2.00000
22 -6.3829 2.00012
23 -6.3045 2.00098
24 -6.1013 2.03999
25 -5.9248 1.97228
26 0.0539 0.00000
27 0.2893 0.00000
28 0.5741 0.00000
29 0.6464 0.00000
30 0.8016 0.00000
31 1.0398 0.00000
32 1.2383 0.00000
33 1.3590 0.00000
34 1.4766 0.00000
35 1.6924 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2022 2.00000
2 -23.9652 2.00000
3 -23.6101 2.00000
4 -23.3251 2.00000
5 -14.0905 2.00000
6 -13.2800 2.00000
7 -12.4802 2.00000
8 -11.4879 2.00000
9 -10.4429 2.00000
10 -9.9131 2.00000
11 -9.4241 2.00000
12 -9.1987 2.00000
13 -8.9935 2.00000
14 -8.7504 2.00000
15 -8.2155 2.00000
16 -8.0658 2.00000
17 -7.8401 2.00000
18 -7.5639 2.00000
19 -7.2303 2.00000
20 -6.8679 2.00000
21 -6.6506 2.00000
22 -6.3828 2.00012
23 -6.2980 2.00115
24 -6.1032 2.03913
25 -5.9212 1.96213
26 0.0722 0.00000
27 0.3118 0.00000
28 0.5483 0.00000
29 0.6869 0.00000
30 0.9040 0.00000
31 1.0880 0.00000
32 1.2156 0.00000
33 1.3597 0.00000
34 1.3977 0.00000
35 1.6663 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
13.686 -16.769 -0.030 -0.013 0.006 0.038 0.017 -0.007
-16.769 20.577 0.038 0.017 -0.007 -0.048 -0.021 0.009
-0.030 0.038 -10.251 0.027 -0.049 12.663 -0.036 0.066
-0.013 0.017 0.027 -10.261 0.068 -0.036 12.676 -0.091
0.006 -0.007 -0.049 0.068 -10.338 0.066 -0.091 12.779
0.038 -0.048 12.663 -0.036 0.066 -15.562 0.048 -0.089
0.017 -0.021 -0.036 12.676 -0.091 0.048 -15.579 0.122
-0.007 0.009 0.066 -0.091 12.779 -0.089 0.122 -15.717
total augmentation occupancy for first ion, spin component: 1
3.032 0.585 0.104 0.046 -0.020 0.042 0.019 -0.008
0.585 0.141 0.097 0.042 -0.018 0.018 0.008 -0.003
0.104 0.097 2.284 -0.054 0.099 0.285 -0.036 0.067
0.046 0.042 -0.054 2.311 -0.139 -0.036 0.299 -0.093
-0.020 -0.018 0.099 -0.139 2.458 0.067 -0.093 0.402
0.042 0.018 0.285 -0.036 0.067 0.040 -0.010 0.019
0.019 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.008 -0.003 0.067 -0.093 0.402 0.019 -0.026 0.074
------------------------ 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 -84.16812 916.42266 42.43498 32.09091 -150.15546 -611.34517
Hartree 672.36660 1365.73205 808.83807 17.93363 -74.42283 -456.75308
E(xc) -204.20309 -203.57981 -204.29951 0.01588 -0.25927 -0.24152
Local -1169.90415 -2840.10147 -1437.30189 -52.69764 211.76190 1063.72876
n-local 15.63413 16.72512 16.90373 -0.52057 -0.14848 0.71696
augment 7.49907 6.72867 7.53001 0.30521 0.69759 -0.15395
Kinetic 752.38586 727.53389 755.11738 2.70806 12.73890 4.09320
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8566406 -3.0058322 -3.2441718 -0.1645089 0.2123391 0.0451931
in kB -4.5768449 -4.8158763 -5.1977386 -0.2635724 0.3402050 0.0724073
external PRESSURE = -4.8634866 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
-----------------------------------------------------------------------------------------------
-.414E+02 0.158E+03 0.524E+02 0.437E+02 -.170E+03 -.578E+02 -.232E+01 0.123E+02 0.533E+01 -.141E-02 0.176E-02 0.200E-02
-.148E+02 -.405E+02 0.129E+03 -.127E+01 0.368E+02 -.139E+03 0.162E+02 0.355E+01 0.101E+02 -.137E-02 0.156E-02 0.134E-03
0.487E+02 0.846E+02 -.160E+03 -.425E+02 -.931E+02 0.176E+03 -.605E+01 0.815E+01 -.167E+02 -.142E-02 0.374E-02 0.319E-02
-.129E+02 -.161E+03 -.103E+02 0.513E+02 0.164E+03 0.141E+02 -.384E+02 -.338E+01 -.355E+01 -.159E-02 0.194E-03 0.321E-02
0.985E+02 0.145E+03 0.565E+01 -.101E+03 -.148E+03 -.607E+01 0.241E+01 0.276E+01 0.561E+00 -.165E-02 0.178E-02 0.288E-02
-.157E+03 0.634E+02 0.337E+02 0.161E+03 -.641E+02 -.339E+02 -.379E+01 0.899E+00 0.142E+00 0.313E-03 0.164E-02 -.884E-04
0.971E+02 -.569E+02 -.134E+03 -.993E+02 0.585E+02 0.137E+03 0.222E+01 -.117E+01 -.236E+01 -.412E-03 0.690E-03 0.621E-03
-.498E+02 -.142E+03 0.480E+02 0.508E+02 0.145E+03 -.480E+02 -.969E+00 -.329E+01 0.270E-02 -.895E-03 -.745E-04 0.330E-03
0.428E+01 0.458E+02 -.205E+02 -.396E+01 -.487E+02 0.220E+02 -.313E+00 0.286E+01 -.145E+01 -.225E-03 -.104E-03 0.413E-03
0.442E+02 0.157E+02 0.273E+02 -.467E+02 -.156E+02 -.292E+02 0.251E+01 -.491E-01 0.190E+01 -.253E-03 0.281E-03 0.249E-03
-.292E+02 0.283E+02 0.360E+02 0.304E+02 -.300E+02 -.383E+02 -.120E+01 0.170E+01 0.241E+01 0.530E-04 0.139E-03 -.172E-03
-.448E+02 0.109E+01 -.268E+02 0.469E+02 -.586E+00 0.290E+02 -.208E+01 -.526E+00 -.226E+01 0.145E-03 0.277E-03 0.335E-03
0.497E+02 -.831E+01 -.126E+02 -.529E+02 0.851E+01 0.126E+02 0.312E+01 -.228E+00 0.370E-01 0.395E-03 0.158E-03 0.167E-03
-.647E+01 -.150E+02 -.474E+02 0.778E+01 0.157E+02 0.504E+02 -.126E+01 -.725E+00 -.292E+01 -.275E-03 0.406E-04 -.339E-03
0.238E+02 -.301E+02 0.208E+02 -.264E+02 0.315E+02 -.216E+02 0.260E+01 -.146E+01 0.796E+00 -.233E-03 -.122E-03 0.466E-04
-.293E+02 -.183E+02 0.300E+02 0.314E+02 0.188E+02 -.321E+02 -.208E+01 -.522E+00 0.217E+01 -.860E-04 -.590E-04 -.124E-03
-.241E+02 -.282E+02 -.239E+02 0.251E+02 0.292E+02 0.265E+02 -.987E+00 -.108E+01 -.274E+01 -.204E-03 -.783E-04 0.250E-03
0.687E+02 -.576E+02 0.555E+02 -.742E+02 0.614E+02 -.608E+02 0.545E+01 -.378E+01 0.515E+01 0.233E-03 -.400E-03 0.840E-03
-----------------------------------------------------------------------------------------------
0.250E+02 -.160E+02 0.335E+01 0.711E-13 -.711E-14 -.142E-13 -.249E+02 0.160E+02 -.337E+01 -.888E-02 0.114E-01 0.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59403 2.62891 4.93458 0.029783 -0.008917 -0.070615
5.30049 4.93575 3.71878 0.056940 -0.163309 0.027472
3.07109 3.50207 6.99866 0.095362 -0.295736 -0.147443
3.23440 6.11032 6.21293 -0.016123 -0.212426 0.279952
3.24741 2.36575 5.82105 -0.084672 0.073944 0.141429
5.83175 3.49842 4.31515 -0.001066 0.145654 -0.064845
2.61213 5.03488 7.32969 0.016168 0.408937 -0.153361
5.59391 6.55810 3.63346 0.047414 0.053349 -0.018675
3.38838 1.04785 6.48590 0.008461 -0.029738 0.031850
2.06040 2.39506 4.92243 -0.002344 0.018523 -0.047995
6.39847 2.70408 3.19169 0.019442 0.013252 0.037114
6.83555 3.75398 5.39324 -0.024130 -0.018583 -0.045380
1.12769 5.14609 7.30173 -0.077917 -0.027645 0.015499
3.18160 5.36374 8.65219 0.050831 0.034517 0.096374
4.33120 7.25845 3.25608 -0.007094 -0.044597 0.023805
6.61874 6.81404 2.56859 -0.057505 0.000504 0.082745
6.08803 7.07877 4.94401 0.016089 -0.011516 -0.055233
2.58559 6.52892 5.63043 -0.069641 0.063787 -0.132695
-----------------------------------------------------------------------------------
total drift: 0.018135 -0.016299 -0.006486
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3982835366 eV
energy without entropy= -90.4196732094 energy(sigma->0) = -90.40541343
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.223
2 1.235 2.970 0.005 4.209
3 1.237 2.976 0.005 4.218
4 1.246 2.941 0.011 4.197
5 0.670 0.959 0.310 1.939
6 0.669 0.956 0.309 1.934
7 0.675 0.964 0.299 1.939
8 0.686 0.974 0.201 1.861
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 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 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
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): 164.188
User time (sec): 163.272
System time (sec): 0.916
Elapsed time (sec): 164.300
Maximum memory used (kb): 886732.
Average memory used (kb): N/A
Minor page faults: 181966
Major page faults: 0
Voluntary context switches: 3513