./iterations/neb0_image06_iter55_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 2024.09.29 23:02:23
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 0.470 0.220 0.483- 6 1.65 5 1.65
2 0.538 0.468 0.405- 6 1.63 8 1.64
3 0.333 0.359 0.671- 7 1.64 5 1.65
4 0.366 0.593 0.555- 7 1.65 8 1.70
5 0.331 0.227 0.572- 9 1.48 10 1.50 3 1.65 1 1.65
6 0.594 0.320 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.295 0.518 0.684- 14 1.50 13 1.50 3 1.64 4 1.65
8 0.498 0.620 0.451- 17 1.49 16 1.51 2 1.64 4 1.70
9 0.330 0.110 0.663- 5 1.48
10 0.213 0.233 0.480- 5 1.50
11 0.658 0.261 0.323- 6 1.48
12 0.691 0.335 0.555- 6 1.49
13 0.145 0.538 0.681- 7 1.50
14 0.348 0.571 0.813- 7 1.50
15 0.367 0.786 0.424-
16 0.504 0.683 0.315- 8 1.51
17 0.599 0.689 0.537- 8 1.49
18 0.328 0.742 0.476-
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)
0.469731910 0.220127280 0.482600070
0.538356560 0.467903500 0.405227100
0.332519410 0.358629230 0.671354260
0.365999100 0.592841540 0.555245520
0.331475490 0.227428050 0.571925550
0.594497920 0.319706530 0.442671380
0.294508180 0.517839830 0.683704580
0.497808920 0.620087490 0.451485070
0.329546520 0.110466860 0.662747590
0.213450730 0.233278060 0.479650430
0.658311930 0.260916550 0.323242430
0.691345910 0.334777530 0.555005300
0.145490570 0.537594890 0.680689650
0.348439940 0.571466140 0.812827160
0.367265750 0.785764900 0.424434340
0.504408790 0.682929150 0.314809920
0.599076570 0.689087970 0.537003720
0.327851920 0.741672450 0.476433900
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)
0.46973191 0.22012728 0.48260007
0.53835656 0.46790350 0.40522710
0.33251941 0.35862923 0.67135426
0.36599910 0.59284154 0.55524552
0.33147549 0.22742805 0.57192555
0.59449792 0.31970653 0.44267138
0.29450818 0.51783983 0.68370458
0.49780892 0.62008749 0.45148507
0.32954652 0.11046686 0.66274759
0.21345073 0.23327806 0.47965043
0.65831193 0.26091655 0.32324243
0.69134591 0.33477753 0.55500530
0.14549057 0.53759489 0.68068965
0.34843994 0.57146614 0.81282716
0.36726575 0.78576490 0.42443434
0.50440879 0.68292915 0.31480992
0.59907657 0.68908797 0.53700372
0.32785192 0.74167245 0.47643390
position of ions in cartesian coordinates (Angst):
4.69731910 2.20127280 4.82600070
5.38356560 4.67903500 4.05227100
3.32519410 3.58629230 6.71354260
3.65999100 5.92841540 5.55245520
3.31475490 2.27428050 5.71925550
5.94497920 3.19706530 4.42671380
2.94508180 5.17839830 6.83704580
4.97808920 6.20087490 4.51485070
3.29546520 1.10466860 6.62747590
2.13450730 2.33278060 4.79650430
6.58311930 2.60916550 3.23242430
6.91345910 3.34777530 5.55005300
1.45490570 5.37594890 6.80689650
3.48439940 5.71466140 8.12827160
3.67265750 7.85764900 4.24434340
5.04408790 6.82929150 3.14809920
5.99076570 6.89087970 5.37003720
3.27851920 7.41672450 4.76433900
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4059 (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) : 0.3751456E+03 (-0.1430747E+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 = 1149.87124593
-Hartree energ DENC = -2940.64492998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59557872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00015651
eigenvalues EBANDS = -267.40126045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.14560872 eV
energy without entropy = 375.14545221 energy(sigma->0) = 375.14555655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3704259E+03 (-0.3571877E+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 = 1149.87124593
-Hartree energ DENC = -2940.64492998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59557872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00188777
eigenvalues EBANDS = -637.82893342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.71966701 eV
energy without entropy = 4.71777924 energy(sigma->0) = 4.71903775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001839E+03 (-0.9985404E+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 = 1149.87124593
-Hartree energ DENC = -2940.64492998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59557872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01882772
eigenvalues EBANDS = -738.02973068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46419030 eV
energy without entropy = -95.48301802 energy(sigma->0) = -95.47046621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4538073E+01 (-0.4527236E+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 = 1149.87124593
-Hartree energ DENC = -2940.64492998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59557872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02205060
eigenvalues EBANDS = -742.57102678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00226352 eV
energy without entropy = -100.02431412 energy(sigma->0) = -100.00961372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9392521E-01 (-0.9388728E-01)
number of electron 50.0000051 magnetization
augmentation part 2.6996874 magnetization
Broyden mixing:
rms(total) = 0.22532E+01 rms(broyden)= 0.22523E+01
rms(prec ) = 0.27562E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -2940.64492998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59557872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02157768
eigenvalues EBANDS = -742.66447907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09618873 eV
energy without entropy = -100.11776641 energy(sigma->0) = -100.10338129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8584315E+01 (-0.3069838E+01)
number of electron 50.0000042 magnetization
augmentation part 2.1317527 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
1.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3043.05810570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.29057259
PAW double counting = 3134.42353809 -3072.79616563
entropy T*S EENTRO = 0.02481645
eigenvalues EBANDS = -636.90292623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51187332 eV
energy without entropy = -91.53668977 energy(sigma->0) = -91.52014547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8325611E+00 (-0.1698967E+00)
number of electron 50.0000042 magnetization
augmentation part 2.0437303 magnetization
Broyden mixing:
rms(total) = 0.47984E+00 rms(broyden)= 0.47977E+00
rms(prec ) = 0.58506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
1.1174 1.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3069.85319906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39399359
PAW double counting = 4799.03092336 -4737.51937930
entropy T*S EENTRO = 0.02782207
eigenvalues EBANDS = -611.26586998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67931220 eV
energy without entropy = -90.70713426 energy(sigma->0) = -90.68858622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3815059E+00 (-0.5274910E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0631127 magnetization
Broyden mixing:
rms(total) = 0.16415E+00 rms(broyden)= 0.16413E+00
rms(prec ) = 0.22635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.1764 1.1093 1.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3085.98745681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65667907
PAW double counting = 5544.72057792 -5483.21120952
entropy T*S EENTRO = 0.02733623
eigenvalues EBANDS = -596.01013032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29780630 eV
energy without entropy = -90.32514253 energy(sigma->0) = -90.30691838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9043547E-01 (-0.1267483E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0650964 magnetization
Broyden mixing:
rms(total) = 0.43056E-01 rms(broyden)= 0.43037E-01
rms(prec ) = 0.88043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
2.3696 1.0899 1.0899 1.5131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3102.36346087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64554251
PAW double counting = 5835.41709008 -5773.95855958
entropy T*S EENTRO = 0.02548097
eigenvalues EBANDS = -580.47986107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20737084 eV
energy without entropy = -90.23285181 energy(sigma->0) = -90.21586450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9713312E-02 (-0.3760710E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0564150 magnetization
Broyden mixing:
rms(total) = 0.30685E-01 rms(broyden)= 0.30673E-01
rms(prec ) = 0.57623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
2.2972 2.2972 0.9593 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3110.87318205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98296620
PAW double counting = 5851.59573795 -5790.14873726
entropy T*S EENTRO = 0.02541998
eigenvalues EBANDS = -572.28625946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19765753 eV
energy without entropy = -90.22307750 energy(sigma->0) = -90.20613085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4337530E-02 (-0.1521631E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0646774 magnetization
Broyden mixing:
rms(total) = 0.20000E-01 rms(broyden)= 0.19981E-01
rms(prec ) = 0.37342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.5386 2.2346 1.0082 1.0082 1.0873 1.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3113.25473009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94463719
PAW double counting = 5772.87125306 -5711.38265896
entropy T*S EENTRO = 0.02702851
eigenvalues EBANDS = -569.91392189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20199506 eV
energy without entropy = -90.22902356 energy(sigma->0) = -90.21100456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4467082E-03 (-0.4168858E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0610393 magnetization
Broyden mixing:
rms(total) = 0.13202E-01 rms(broyden)= 0.13199E-01
rms(prec ) = 0.26503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
2.7392 2.7392 0.9636 1.2121 1.2121 1.0580 1.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3115.70092913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04132550
PAW double counting = 5794.40489471 -5732.92320752
entropy T*S EENTRO = 0.02667207
eigenvalues EBANDS = -567.55759452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20244176 eV
energy without entropy = -90.22911384 energy(sigma->0) = -90.21133246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4438827E-02 (-0.4600852E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0617497 magnetization
Broyden mixing:
rms(total) = 0.11897E-01 rms(broyden)= 0.11889E-01
rms(prec ) = 0.18431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6063
3.2627 2.2945 2.1973 1.1225 1.1225 0.9253 0.9631 0.9631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3117.32243890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03068350
PAW double counting = 5771.29237912 -5709.79187967
entropy T*S EENTRO = 0.02644113
eigenvalues EBANDS = -565.94846290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20688059 eV
energy without entropy = -90.23332172 energy(sigma->0) = -90.21569430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2182781E-02 (-0.1010540E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0599692 magnetization
Broyden mixing:
rms(total) = 0.67656E-02 rms(broyden)= 0.67640E-02
rms(prec ) = 0.11129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
4.2449 2.6293 2.0783 0.9435 1.0828 1.1257 1.1257 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3118.75037517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08314434
PAW double counting = 5791.01046229 -5729.51443876
entropy T*S EENTRO = 0.02673423
eigenvalues EBANDS = -564.57098742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20906337 eV
energy without entropy = -90.23579760 energy(sigma->0) = -90.21797478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3003834E-02 (-0.9990483E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0592229 magnetization
Broyden mixing:
rms(total) = 0.30193E-02 rms(broyden)= 0.30111E-02
rms(prec ) = 0.55416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8332
5.5872 2.7422 2.1796 1.6592 1.0272 1.0272 0.9538 0.9538 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3119.29337127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08112470
PAW double counting = 5788.60751366 -5727.11284797
entropy T*S EENTRO = 0.02715035
eigenvalues EBANDS = -564.02803381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21206721 eV
energy without entropy = -90.23921756 energy(sigma->0) = -90.22111732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2141484E-02 (-0.2363589E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0596602 magnetization
Broyden mixing:
rms(total) = 0.24225E-02 rms(broyden)= 0.24219E-02
rms(prec ) = 0.36354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8102
5.9631 2.7530 2.4119 1.6958 1.0206 1.0206 1.0718 1.0718 1.0096 1.0096
0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3119.41158316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07653197
PAW double counting = 5788.25776253 -5726.76287052
entropy T*S EENTRO = 0.02721286
eigenvalues EBANDS = -563.90765950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21420869 eV
energy without entropy = -90.24142155 energy(sigma->0) = -90.22327964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7436910E-03 (-0.6169985E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0596746 magnetization
Broyden mixing:
rms(total) = 0.14199E-02 rms(broyden)= 0.14195E-02
rms(prec ) = 0.22547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
6.8422 3.2224 2.6028 2.0937 1.8629 1.0352 1.0352 1.1039 1.1039 0.9341
0.9982 0.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3119.47771427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07769225
PAW double counting = 5788.97484442 -5727.48067197
entropy T*S EENTRO = 0.02718738
eigenvalues EBANDS = -563.84268732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21495238 eV
energy without entropy = -90.24213976 energy(sigma->0) = -90.22401484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.7996312E-03 (-0.1444804E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0596958 magnetization
Broyden mixing:
rms(total) = 0.13653E-02 rms(broyden)= 0.13645E-02
rms(prec ) = 0.17780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
7.1468 3.5399 2.6308 2.1562 1.5491 1.0384 1.0384 1.0833 1.0833 0.9272
0.9826 0.9826 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3119.39429038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07190588
PAW double counting = 5788.04060426 -5726.54649880
entropy T*S EENTRO = 0.02714776
eigenvalues EBANDS = -563.92101786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21575201 eV
energy without entropy = -90.24289977 energy(sigma->0) = -90.22480126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2511514E-04 (-0.7872626E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0597670 magnetization
Broyden mixing:
rms(total) = 0.10240E-02 rms(broyden)= 0.10239E-02
rms(prec ) = 0.13296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9387
7.4975 3.7783 2.6508 2.2425 1.5154 1.1827 1.1827 1.0270 1.0270 1.0913
1.0913 0.9225 0.9666 0.9666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3119.38714285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07121261
PAW double counting = 5787.74196991 -5726.24776709
entropy T*S EENTRO = 0.02719426
eigenvalues EBANDS = -563.92764109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21577713 eV
energy without entropy = -90.24297138 energy(sigma->0) = -90.22484188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.7957319E-04 (-0.3626940E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0598777 magnetization
Broyden mixing:
rms(total) = 0.66214E-03 rms(broyden)= 0.66096E-03
rms(prec ) = 0.86594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
7.5913 4.1443 2.6701 2.2607 1.7535 1.1008 1.1008 1.0552 1.0552 0.9344
0.9344 1.0397 1.0397 1.0101 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3119.37991480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07060894
PAW double counting = 5787.52926326 -5726.03492022
entropy T*S EENTRO = 0.02727374
eigenvalues EBANDS = -563.93456474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21585670 eV
energy without entropy = -90.24313044 energy(sigma->0) = -90.22494795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3846548E-04 (-0.5507159E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0598067 magnetization
Broyden mixing:
rms(total) = 0.33167E-03 rms(broyden)= 0.33161E-03
rms(prec ) = 0.44955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
7.7843 4.2922 2.5796 2.5796 1.6476 1.6476 1.0269 1.0269 1.0318 1.0318
1.1166 1.1166 0.9189 0.9189 0.9907 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3119.37821453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07089779
PAW double counting = 5787.95326985 -5726.45902012
entropy T*S EENTRO = 0.02725346
eigenvalues EBANDS = -563.93647874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21589517 eV
energy without entropy = -90.24314863 energy(sigma->0) = -90.22497965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.3043454E-04 (-0.6165998E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0597734 magnetization
Broyden mixing:
rms(total) = 0.13596E-03 rms(broyden)= 0.13557E-03
rms(prec ) = 0.19568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9497
7.8579 4.7667 2.8843 2.5239 1.9113 1.9113 1.0272 1.0272 1.0267 1.0267
1.0943 1.0943 1.0967 1.0967 0.9346 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3119.37247982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07075365
PAW double counting = 5787.90616560 -5726.41187569
entropy T*S EENTRO = 0.02725517
eigenvalues EBANDS = -563.94214165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21592560 eV
energy without entropy = -90.24318077 energy(sigma->0) = -90.22501066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1165518E-04 (-0.2449843E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0597548 magnetization
Broyden mixing:
rms(total) = 0.21425E-03 rms(broyden)= 0.21417E-03
rms(prec ) = 0.27350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9242
7.9243 5.0240 2.9700 2.5610 2.0827 1.0094 1.0094 1.4994 1.4994 1.0336
1.0336 1.1148 1.1148 1.0612 0.9288 0.9288 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3119.38206122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07131895
PAW double counting = 5788.00327570 -5726.50901885
entropy T*S EENTRO = 0.02725242
eigenvalues EBANDS = -563.93310138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21593725 eV
energy without entropy = -90.24318967 energy(sigma->0) = -90.22502139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1287108E-05 (-0.3949257E-07)
number of electron 50.0000043 magnetization
augmentation part 2.0597548 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87124593
-Hartree energ DENC = -3119.38305724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07137057
PAW double counting = 5787.98558108 -5726.49131883
entropy T*S EENTRO = 0.02725904
eigenvalues EBANDS = -563.93217029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21593854 eV
energy without entropy = -90.24319758 energy(sigma->0) = -90.22502489
--------------------------------------------------------------------------------------------------------
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 -79.5990 2 -79.6363 3 -79.5525 4 -79.6039 5 -93.0270
6 -93.0322 7 -93.1635 8 -93.4343 9 -39.4932 10 -39.5603
11 -39.6820 12 -39.6740 13 -39.6615 14 -39.6269 15 -40.5589
16 -39.7120 17 -39.7473 18 -41.0394
E-fermi : -5.6862 XC(G=0): -2.5697 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2674 2.00000
2 -23.7019 2.00000
3 -23.6920 2.00000
4 -23.1044 2.00000
5 -14.3399 2.00000
6 -13.0826 2.00000
7 -13.0004 2.00000
8 -11.2329 2.00000
9 -10.7097 2.00000
10 -10.0829 2.00000
11 -9.5161 2.00000
12 -9.2007 2.00000
13 -9.1730 2.00000
14 -8.9732 2.00000
15 -8.4186 2.00000
16 -8.3205 2.00000
17 -7.9814 2.00000
18 -7.4566 2.00000
19 -7.3950 2.00000
20 -7.0089 2.00000
21 -6.9042 2.00000
22 -6.4635 2.00000
23 -6.1388 2.00624
24 -5.9536 2.06758
25 -5.8283 1.92716
26 0.0176 0.00000
27 0.2394 0.00000
28 0.4530 0.00000
29 0.6521 0.00000
30 0.7885 0.00000
31 1.3024 0.00000
32 1.3783 0.00000
33 1.5234 0.00000
34 1.6095 0.00000
35 1.6678 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2678 2.00000
2 -23.7025 2.00000
3 -23.6924 2.00000
4 -23.1050 2.00000
5 -14.3401 2.00000
6 -13.0830 2.00000
7 -13.0006 2.00000
8 -11.2334 2.00000
9 -10.7099 2.00000
10 -10.0824 2.00000
11 -9.5171 2.00000
12 -9.2017 2.00000
13 -9.1735 2.00000
14 -8.9733 2.00000
15 -8.4188 2.00000
16 -8.3215 2.00000
17 -7.9818 2.00000
18 -7.4574 2.00000
19 -7.3960 2.00000
20 -7.0106 2.00000
21 -6.9053 2.00000
22 -6.4637 2.00000
23 -6.1376 2.00639
24 -5.9553 2.06713
25 -5.8320 1.93924
26 0.2028 0.00000
27 0.2477 0.00000
28 0.4469 0.00000
29 0.6393 0.00000
30 0.7389 0.00000
31 1.0020 0.00000
32 1.3693 0.00000
33 1.4337 0.00000
34 1.5783 0.00000
35 1.7251 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2677 2.00000
2 -23.7025 2.00000
3 -23.6926 2.00000
4 -23.1048 2.00000
5 -14.3389 2.00000
6 -13.0867 2.00000
7 -13.0006 2.00000
8 -11.2257 2.00000
9 -10.7077 2.00000
10 -10.0899 2.00000
11 -9.5230 2.00000
12 -9.2092 2.00000
13 -9.1719 2.00000
14 -8.9743 2.00000
15 -8.4185 2.00000
16 -8.3016 2.00000
17 -7.9917 2.00000
18 -7.4446 2.00000
19 -7.3942 2.00000
20 -7.0121 2.00000
21 -6.9011 2.00000
22 -6.4713 2.00000
23 -6.1385 2.00628
24 -5.9707 2.06182
25 -5.8250 1.91567
26 0.1010 0.00000
27 0.3678 0.00000
28 0.4251 0.00000
29 0.5909 0.00000
30 0.9481 0.00000
31 1.1934 0.00000
32 1.2770 0.00000
33 1.3679 0.00000
34 1.5506 0.00000
35 1.6940 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2677 2.00000
2 -23.7025 2.00000
3 -23.6925 2.00000
4 -23.1048 2.00000
5 -14.3401 2.00000
6 -13.0829 2.00000
7 -13.0006 2.00000
8 -11.2333 2.00000
9 -10.7101 2.00000
10 -10.0832 2.00000
11 -9.5164 2.00000
12 -9.2012 2.00000
13 -9.1743 2.00000
14 -8.9735 2.00000
15 -8.4181 2.00000
16 -8.3208 2.00000
17 -7.9827 2.00000
18 -7.4575 2.00000
19 -7.3960 2.00000
20 -7.0100 2.00000
21 -6.9030 2.00000
22 -6.4645 2.00000
23 -6.1412 2.00596
24 -5.9541 2.06745
25 -5.8303 1.93364
26 0.2036 0.00000
27 0.2211 0.00000
28 0.4581 0.00000
29 0.6000 0.00000
30 0.8114 0.00000
31 0.8804 0.00000
32 1.4081 0.00000
33 1.5288 0.00000
34 1.6745 0.00000
35 1.7235 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2677 2.00000
2 -23.7024 2.00000
3 -23.6924 2.00000
4 -23.1049 2.00000
5 -14.3388 2.00000
6 -13.0869 2.00000
7 -13.0005 2.00000
8 -11.2257 2.00000
9 -10.7071 2.00000
10 -10.0892 2.00000
11 -9.5236 2.00000
12 -9.2096 2.00000
13 -9.1721 2.00000
14 -8.9739 2.00000
15 -8.4182 2.00000
16 -8.3020 2.00000
17 -7.9915 2.00000
18 -7.4445 2.00000
19 -7.3942 2.00000
20 -7.0130 2.00000
21 -6.9016 2.00000
22 -6.4706 2.00000
23 -6.1366 2.00651
24 -5.9712 2.06164
25 -5.8281 1.92635
26 0.2826 0.00000
27 0.3586 0.00000
28 0.4960 0.00000
29 0.6477 0.00000
30 0.8307 0.00000
31 0.9185 0.00000
32 1.2697 0.00000
33 1.4370 0.00000
34 1.4450 0.00000
35 1.5644 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2676 2.00000
2 -23.7025 2.00000
3 -23.6926 2.00000
4 -23.1048 2.00000
5 -14.3389 2.00000
6 -13.0868 2.00000
7 -13.0005 2.00000
8 -11.2257 2.00000
9 -10.7074 2.00000
10 -10.0900 2.00000
11 -9.5228 2.00000
12 -9.2091 2.00000
13 -9.1730 2.00000
14 -8.9744 2.00000
15 -8.4174 2.00000
16 -8.3014 2.00000
17 -7.9924 2.00000
18 -7.4444 2.00000
19 -7.3943 2.00000
20 -7.0122 2.00000
21 -6.8992 2.00000
22 -6.4712 2.00000
23 -6.1400 2.00610
24 -5.9702 2.06203
25 -5.8262 1.91969
26 0.2269 0.00000
27 0.3235 0.00000
28 0.5220 0.00000
29 0.6016 0.00000
30 0.9310 0.00000
31 0.9779 0.00000
32 1.2031 0.00000
33 1.3814 0.00000
34 1.5362 0.00000
35 1.6476 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2678 2.00000
2 -23.7024 2.00000
3 -23.6925 2.00000
4 -23.1048 2.00000
5 -14.3401 2.00000
6 -13.0830 2.00000
7 -13.0006 2.00000
8 -11.2334 2.00000
9 -10.7096 2.00000
10 -10.0824 2.00000
11 -9.5170 2.00000
12 -9.2016 2.00000
13 -9.1746 2.00000
14 -8.9731 2.00000
15 -8.4177 2.00000
16 -8.3213 2.00000
17 -7.9827 2.00000
18 -7.4575 2.00000
19 -7.3961 2.00000
20 -7.0106 2.00000
21 -6.9034 2.00000
22 -6.4638 2.00000
23 -6.1390 2.00622
24 -5.9547 2.06727
25 -5.8331 1.94287
26 0.1877 0.00000
27 0.3494 0.00000
28 0.5225 0.00000
29 0.6396 0.00000
30 0.7935 0.00000
31 0.9742 0.00000
32 1.2653 0.00000
33 1.3918 0.00000
34 1.5021 0.00000
35 1.5746 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2673 2.00000
2 -23.7021 2.00000
3 -23.6922 2.00000
4 -23.1045 2.00000
5 -14.3387 2.00000
6 -13.0866 2.00000
7 -13.0003 2.00000
8 -11.2252 2.00000
9 -10.7067 2.00000
10 -10.0889 2.00000
11 -9.5232 2.00000
12 -9.2091 2.00000
13 -9.1729 2.00000
14 -8.9735 2.00000
15 -8.4168 2.00000
16 -8.3016 2.00000
17 -7.9918 2.00000
18 -7.4438 2.00000
19 -7.3938 2.00000
20 -7.0123 2.00000
21 -6.8994 2.00000
22 -6.4702 2.00000
23 -6.1378 2.00637
24 -5.9698 2.06218
25 -5.8286 1.92821
26 0.2788 0.00000
27 0.4175 0.00000
28 0.5497 0.00000
29 0.6355 0.00000
30 0.9307 0.00000
31 1.0147 0.00000
32 1.2329 0.00000
33 1.2441 0.00000
34 1.4669 0.00000
35 1.5707 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
13.663 -16.740 -0.050 -0.023 0.006 0.063 0.029 -0.007
-16.740 20.540 0.063 0.030 -0.008 -0.080 -0.038 0.010
-0.050 0.063 -10.239 0.010 -0.039 12.646 -0.013 0.052
-0.023 0.030 0.010 -10.233 0.058 -0.013 12.638 -0.078
0.006 -0.008 -0.039 0.058 -10.323 0.052 -0.078 12.759
0.063 -0.080 12.646 -0.013 0.052 -15.538 0.018 -0.069
0.029 -0.038 -0.013 12.638 -0.078 0.018 -15.527 0.104
-0.007 0.010 0.052 -0.078 12.759 -0.069 0.104 -15.689
total augmentation occupancy for first ion, spin component: 1
3.001 0.567 0.174 0.079 -0.021 0.071 0.032 -0.008
0.567 0.140 0.163 0.076 -0.019 0.033 0.015 -0.004
0.174 0.163 2.278 -0.025 0.076 0.289 -0.015 0.053
0.079 0.076 -0.025 2.286 -0.115 -0.015 0.284 -0.080
-0.021 -0.019 0.076 -0.115 2.438 0.053 -0.080 0.403
0.071 0.033 0.289 -0.015 0.053 0.041 -0.004 0.015
0.032 0.015 -0.015 0.284 -0.080 -0.004 0.041 -0.022
-0.008 -0.004 0.053 -0.080 0.403 0.015 -0.022 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 15.43898 1301.71182 -167.28170 -67.65204 -51.40447 -734.61472
Hartree 748.46474 1730.63617 640.27728 -51.90956 -39.03919 -482.97846
E(xc) -204.62096 -203.88548 -204.88363 -0.15314 -0.18703 -0.62662
Local -1343.06623 -3589.67681 -1062.05480 118.80550 88.45340 1196.06695
n-local 13.29128 13.53794 16.17610 1.15093 1.29547 -0.43843
augment 7.76114 7.04914 7.74792 -0.12424 -0.16328 0.76809
Kinetic 751.22891 734.60636 757.75202 -2.29071 -0.00023 23.24006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9690943 1.5121971 -4.7337542 -2.1732764 -1.0453278 1.4168498
in kB -6.3591929 2.4228080 -7.5843136 -3.4819742 -1.6748005 2.2700447
external PRESSURE = -3.8402329 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
-----------------------------------------------------------------------------------------------
-.400E+02 0.205E+03 0.717E+02 0.425E+02 -.225E+03 -.812E+02 -.242E+01 0.204E+02 0.965E+01 0.241E-03 -.377E-04 -.159E-03
-.101E+03 -.365E+02 0.170E+03 0.978E+02 0.370E+02 -.188E+03 0.382E+01 -.572E+00 0.174E+02 0.385E-03 0.648E-04 -.105E-02
0.622E+02 0.709E+02 -.189E+03 -.543E+02 -.770E+02 0.206E+03 -.807E+01 0.607E+01 -.167E+02 0.288E-03 -.236E-03 0.211E-03
0.865E+02 -.145E+03 -.153E+02 -.944E+02 0.153E+03 0.984E+01 0.815E+01 -.827E+01 0.533E+01 0.414E-03 -.704E-04 -.103E-03
0.123E+03 0.141E+03 -.919E+01 -.125E+03 -.144E+03 0.995E+01 0.223E+01 0.225E+01 -.574E+00 0.428E-04 0.255E-03 0.202E-03
-.177E+03 0.714E+02 0.398E+02 0.180E+03 -.715E+02 -.401E+02 -.298E+01 -.699E-01 0.310E+00 -.148E-04 0.826E-03 -.425E-03
0.114E+03 -.820E+02 -.145E+03 -.115E+03 0.824E+02 0.148E+03 0.149E+01 -.470E+00 -.249E+01 -.230E-04 -.623E-03 0.378E-03
-.730E+02 -.159E+03 0.599E+02 0.802E+02 0.159E+03 -.615E+02 -.721E+01 -.745E+00 0.203E+01 0.844E-03 -.649E-03 -.715E-03
0.109E+02 0.422E+02 -.298E+02 -.110E+02 -.449E+02 0.317E+02 0.223E-01 0.252E+01 -.202E+01 0.138E-04 -.137E-04 -.144E-05
0.463E+02 0.147E+02 0.267E+02 -.486E+02 -.146E+02 -.285E+02 0.244E+01 -.113E+00 0.191E+01 -.373E-04 0.487E-05 -.129E-04
-.330E+02 0.227E+02 0.398E+02 0.345E+02 -.241E+02 -.425E+02 -.139E+01 0.130E+01 0.264E+01 0.457E-04 0.229E-04 -.682E-04
-.469E+02 0.521E+01 -.285E+02 0.490E+02 -.498E+01 0.309E+02 -.205E+01 -.333E+00 -.235E+01 0.582E-04 0.406E-04 -.621E-05
0.509E+02 -.128E+02 -.127E+02 -.537E+02 0.132E+02 0.125E+02 0.307E+01 -.395E+00 0.191E-01 -.924E-04 -.333E-04 0.302E-04
-.479E+01 -.216E+02 -.491E+02 0.592E+01 0.227E+02 0.516E+02 -.111E+01 -.112E+01 -.270E+01 0.514E-04 -.869E-05 0.806E-04
0.413E+01 -.398E+02 0.275E+02 -.279E+01 0.430E+02 -.304E+02 -.204E+01 -.276E+01 0.305E+01 0.625E-04 0.697E-04 -.382E-04
-.880E+01 -.297E+02 0.452E+02 0.861E+01 0.309E+02 -.477E+02 -.277E+00 -.121E+01 0.282E+01 0.106E-03 -.322E-04 -.543E-04
-.403E+02 -.326E+02 -.190E+02 0.424E+02 0.340E+02 0.208E+02 -.212E+01 -.146E+01 -.179E+01 0.857E-04 0.121E-04 -.474E-04
0.334E+02 -.323E+02 0.378E+01 -.359E+02 0.311E+02 -.137E+01 0.260E+01 0.248E+01 -.312E+01 0.295E-04 0.159E-03 -.886E-04
-----------------------------------------------------------------------------------------------
0.584E+01 -.175E+02 -.134E+02 0.711E-14 0.110E-12 -.133E-12 -.583E+01 0.175E+02 0.134E+02 0.250E-02 -.248E-03 -.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69732 2.20127 4.82600 0.020170 0.052382 0.082993
5.38357 4.67903 4.05227 0.305954 -0.041553 -0.054193
3.32519 3.58629 6.71354 -0.167311 -0.030774 0.182294
3.65999 5.92842 5.55246 0.285223 -0.294708 -0.093390
3.31475 2.27428 5.71926 -0.079921 -0.049209 0.180053
5.94498 3.19707 4.42671 -0.020838 -0.227920 0.048010
2.94508 5.17840 6.83705 0.234028 -0.060829 -0.177042
4.97809 6.20087 4.51485 -0.008801 -0.514913 0.427660
3.29547 1.10467 6.62748 -0.056588 -0.159129 -0.097156
2.13451 2.33278 4.79650 0.151208 -0.016232 0.090403
6.58312 2.60917 3.23242 0.100440 -0.055058 -0.127467
6.91346 3.34778 5.55005 -0.009153 -0.106343 0.077914
1.45491 5.37595 6.80690 0.265694 -0.005591 -0.168372
3.48440 5.71466 8.12827 0.016228 -0.095593 -0.205420
3.67266 7.85765 4.24434 -0.693234 0.397436 0.227981
5.04409 6.82929 3.14810 -0.463892 -0.003126 0.338818
5.99077 6.89088 5.37004 -0.035219 -0.063448 -0.031938
3.27852 7.41672 4.76434 0.156013 1.274608 -0.701148
-----------------------------------------------------------------------------------
total drift: 0.012684 0.005497 -0.023249
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2159385420 eV
energy without entropy= -90.2431975820 energy(sigma->0) = -90.22502489
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.967 0.005 4.211
2 1.237 2.982 0.005 4.224
3 1.236 2.976 0.005 4.217
4 1.235 2.969 0.004 4.209
5 0.673 0.954 0.303 1.930
6 0.674 0.968 0.313 1.955
7 0.669 0.945 0.302 1.916
8 0.666 0.917 0.290 1.872
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.158 0.001 0.000 0.159
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.69 1.23 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.470
User time (sec): 162.598
System time (sec): 0.872
Elapsed time (sec): 163.616
Maximum memory used (kb): 887016.
Average memory used (kb): N/A
Minor page faults: 169464
Major page faults: 0
Voluntary context switches: 2609