./iterations/neb0_image04_iter52_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 22:53:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.227 0.482- 6 1.65 5 1.65
2 0.522 0.477 0.400- 6 1.65 8 1.67
3 0.332 0.371 0.665- 7 1.63 5 1.65
4 0.336 0.612 0.578- 18 0.96 7 1.64
5 0.331 0.235 0.572- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.588 0.331 0.439- 11 1.49 12 1.50 1 1.65 2 1.65
7 0.277 0.520 0.701- 14 1.48 13 1.49 3 1.63 4 1.64
8 0.521 0.644 0.405- 15 1.49 17 1.50 16 1.50 2 1.67
9 0.332 0.119 0.665- 5 1.48
10 0.213 0.233 0.481- 5 1.49
11 0.654 0.268 0.321- 6 1.49
12 0.687 0.345 0.550- 6 1.50
13 0.129 0.527 0.703- 7 1.49
14 0.339 0.564 0.828- 7 1.48
15 0.396 0.724 0.399- 8 1.49
16 0.577 0.686 0.273- 8 1.50
17 0.598 0.691 0.525- 8 1.50
18 0.310 0.699 0.545- 4 0.96
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)
0.468532460 0.226862750 0.481642820
0.521563070 0.477046590 0.399637640
0.331661020 0.370761050 0.665174920
0.335994960 0.611572320 0.577802340
0.330986470 0.234824000 0.571889050
0.588105960 0.331472240 0.438734780
0.277494860 0.520025670 0.700686550
0.520954060 0.643528240 0.405402100
0.331537640 0.119162180 0.664986260
0.212939650 0.233075010 0.480610700
0.654454400 0.268098890 0.321422300
0.687266870 0.345339700 0.550259330
0.128754240 0.526861180 0.703112910
0.339169190 0.563982240 0.828050070
0.395857150 0.723924930 0.398781860
0.576825240 0.685977080 0.273051750
0.597839930 0.691388980 0.524514350
0.310148950 0.698614920 0.545298270
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)
0.46853246 0.22686275 0.48164282
0.52156307 0.47704659 0.39963764
0.33166102 0.37076105 0.66517492
0.33599496 0.61157232 0.57780234
0.33098647 0.23482400 0.57188905
0.58810596 0.33147224 0.43873478
0.27749486 0.52002567 0.70068655
0.52095406 0.64352824 0.40540210
0.33153764 0.11916218 0.66498626
0.21293965 0.23307501 0.48061070
0.65445440 0.26809889 0.32142230
0.68726687 0.34533970 0.55025933
0.12875424 0.52686118 0.70311291
0.33916919 0.56398224 0.82805007
0.39585715 0.72392493 0.39878186
0.57682524 0.68597708 0.27305175
0.59783993 0.69138898 0.52451435
0.31014895 0.69861492 0.54529827
position of ions in cartesian coordinates (Angst):
4.68532460 2.26862750 4.81642820
5.21563070 4.77046590 3.99637640
3.31661020 3.70761050 6.65174920
3.35994960 6.11572320 5.77802340
3.30986470 2.34824000 5.71889050
5.88105960 3.31472240 4.38734780
2.77494860 5.20025670 7.00686550
5.20954060 6.43528240 4.05402100
3.31537640 1.19162180 6.64986260
2.12939650 2.33075010 4.80610700
6.54454400 2.68098890 3.21422300
6.87266870 3.45339700 5.50259330
1.28754240 5.26861180 7.03112910
3.39169190 5.63982240 8.28050070
3.95857150 7.23924930 3.98781860
5.76825240 6.85977080 2.73051750
5.97839930 6.91388980 5.24514350
3.10148950 6.98614920 5.45298270
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4061 (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) : 0.3711110E+03 (-0.1431565E+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 = 1060.27500920
-Hartree energ DENC = -2852.72092000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29358182
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00963634
eigenvalues EBANDS = -269.45189757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.11095510 eV
energy without entropy = 371.12059144 energy(sigma->0) = 371.11416721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3665033E+03 (-0.3538514E+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 = 1060.27500920
-Hartree energ DENC = -2852.72092000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29358182
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00199700
eigenvalues EBANDS = -635.96685261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.60763340 eV
energy without entropy = 4.60563640 energy(sigma->0) = 4.60696773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9973747E+02 (-0.9940065E+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 = 1060.27500920
-Hartree energ DENC = -2852.72092000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29358182
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02756303
eigenvalues EBANDS = -735.72989307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.12984102 eV
energy without entropy = -95.15740406 energy(sigma->0) = -95.13902870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4501826E+01 (-0.4490491E+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 = 1060.27500920
-Hartree energ DENC = -2852.72092000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29358182
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03344994
eigenvalues EBANDS = -740.23760610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63166715 eV
energy without entropy = -99.66511709 energy(sigma->0) = -99.64281713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8835715E-01 (-0.8831450E-01)
number of electron 50.0000047 magnetization
augmentation part 2.6779696 magnetization
Broyden mixing:
rms(total) = 0.22193E+01 rms(broyden)= 0.22183E+01
rms(prec ) = 0.27272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -2852.72092000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29358182
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03320010
eigenvalues EBANDS = -740.32571342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.72002431 eV
energy without entropy = -99.75322441 energy(sigma->0) = -99.73109101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8505642E+01 (-0.3015338E+01)
number of electron 50.0000039 magnetization
augmentation part 2.1221615 magnetization
Broyden mixing:
rms(total) = 0.11593E+01 rms(broyden)= 0.11589E+01
rms(prec ) = 0.12948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
1.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -2955.22619270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92922709
PAW double counting = 3098.12114239 -3036.53033673
entropy T*S EENTRO = 0.02330949
eigenvalues EBANDS = -634.44169175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21438183 eV
energy without entropy = -91.23769131 energy(sigma->0) = -91.22215165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8407204E+00 (-0.1771861E+00)
number of electron 50.0000038 magnetization
augmentation part 2.0324526 magnetization
Broyden mixing:
rms(total) = 0.48062E+00 rms(broyden)= 0.48055E+00
rms(prec ) = 0.58973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
1.1313 1.4020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -2982.03592401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01839069
PAW double counting = 4717.01048785 -4655.54704924
entropy T*S EENTRO = 0.02434351
eigenvalues EBANDS = -608.75407060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37366141 eV
energy without entropy = -90.39800492 energy(sigma->0) = -90.38177591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3983877E+00 (-0.5656899E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0549493 magnetization
Broyden mixing:
rms(total) = 0.16679E+00 rms(broyden)= 0.16678E+00
rms(prec ) = 0.23176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.1822 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -2997.37517956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24657743
PAW double counting = 5422.53668453 -5361.07627220
entropy T*S EENTRO = 0.02458925
eigenvalues EBANDS = -594.24183352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97527367 eV
energy without entropy = -89.99986292 energy(sigma->0) = -89.98347009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9521512E-01 (-0.1363529E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0581578 magnetization
Broyden mixing:
rms(total) = 0.44227E-01 rms(broyden)= 0.44205E-01
rms(prec ) = 0.91932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
2.3668 1.1079 1.1079 1.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3013.75037311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25805808
PAW double counting = 5708.41331992 -5647.00631361
entropy T*S EENTRO = 0.02100239
eigenvalues EBANDS = -578.72591261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88005855 eV
energy without entropy = -89.90106094 energy(sigma->0) = -89.88705935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9942306E-02 (-0.5015237E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0470741 magnetization
Broyden mixing:
rms(total) = 0.33704E-01 rms(broyden)= 0.33689E-01
rms(prec ) = 0.59688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5985
2.3649 2.3649 0.9476 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3022.98671388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63353537
PAW double counting = 5741.16832440 -5679.77533009
entropy T*S EENTRO = 0.01795281
eigenvalues EBANDS = -569.83804524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87011625 eV
energy without entropy = -89.88806906 energy(sigma->0) = -89.87610052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3824242E-02 (-0.1301034E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0537024 magnetization
Broyden mixing:
rms(total) = 0.14351E-01 rms(broyden)= 0.14345E-01
rms(prec ) = 0.33242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5668
2.6382 2.2176 0.9514 1.2799 1.1568 1.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3024.50447338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56100658
PAW double counting = 5669.46870242 -5608.02825490
entropy T*S EENTRO = 0.01782228
eigenvalues EBANDS = -568.29890389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87394049 eV
energy without entropy = -89.89176277 energy(sigma->0) = -89.87988125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1597918E-02 (-0.3333707E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0534044 magnetization
Broyden mixing:
rms(total) = 0.12097E-01 rms(broyden)= 0.12095E-01
rms(prec ) = 0.23439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
2.9399 2.6145 0.9299 1.2736 1.2736 1.1905 1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3027.38138974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66410066
PAW double counting = 5683.45968144 -5622.01749408
entropy T*S EENTRO = 0.01736527
eigenvalues EBANDS = -565.52796235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87553841 eV
energy without entropy = -89.89290368 energy(sigma->0) = -89.88132683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.4818997E-02 (-0.3338867E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0501851 magnetization
Broyden mixing:
rms(total) = 0.76068E-02 rms(broyden)= 0.76026E-02
rms(prec ) = 0.13497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7631
4.0681 2.4677 2.3243 0.9476 1.1062 1.1062 1.0422 1.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3029.24068217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68461350
PAW double counting = 5678.46636692 -5617.02130642
entropy T*S EENTRO = 0.01649850
eigenvalues EBANDS = -563.69600813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88035740 eV
energy without entropy = -89.89685590 energy(sigma->0) = -89.88585690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2698096E-02 (-0.9900558E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0502758 magnetization
Broyden mixing:
rms(total) = 0.61247E-02 rms(broyden)= 0.61236E-02
rms(prec ) = 0.93251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
4.5299 2.5398 2.2854 1.1473 1.1473 1.0387 0.9038 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.14507884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70413806
PAW double counting = 5683.85027422 -5622.40249798
entropy T*S EENTRO = 0.01652090
eigenvalues EBANDS = -562.81657226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88305550 eV
energy without entropy = -89.89957640 energy(sigma->0) = -89.88856247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1997153E-02 (-0.5525546E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0510132 magnetization
Broyden mixing:
rms(total) = 0.24565E-02 rms(broyden)= 0.24541E-02
rms(prec ) = 0.48807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8165
5.4313 2.7141 2.1182 1.5651 1.1596 1.1596 0.9107 0.9951 1.0556 1.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.23776273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69847628
PAW double counting = 5680.09277516 -5618.64534155
entropy T*S EENTRO = 0.01670851
eigenvalues EBANDS = -562.72006871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88505265 eV
energy without entropy = -89.90176116 energy(sigma->0) = -89.89062216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1853215E-02 (-0.3074875E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0518250 magnetization
Broyden mixing:
rms(total) = 0.29920E-02 rms(broyden)= 0.29908E-02
rms(prec ) = 0.42506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
6.1185 2.9312 2.4845 1.8828 1.1358 1.1358 1.1097 0.9609 0.9609 0.9929
0.9929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.18818477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68593713
PAW double counting = 5678.11871483 -5616.67025086
entropy T*S EENTRO = 0.01676358
eigenvalues EBANDS = -562.76004618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88690587 eV
energy without entropy = -89.90366945 energy(sigma->0) = -89.89249373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.7618693E-03 (-0.5447747E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0516822 magnetization
Broyden mixing:
rms(total) = 0.22608E-02 rms(broyden)= 0.22607E-02
rms(prec ) = 0.29708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9727
6.8459 3.3138 2.3921 2.3921 1.0798 1.0798 1.3199 1.1319 1.1319 1.0829
0.9305 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.28073109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68821563
PAW double counting = 5680.05842156 -5618.61104304
entropy T*S EENTRO = 0.01673942
eigenvalues EBANDS = -562.66943061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88766774 eV
energy without entropy = -89.90440716 energy(sigma->0) = -89.89324755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4644164E-03 (-0.1687392E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0512841 magnetization
Broyden mixing:
rms(total) = 0.12565E-02 rms(broyden)= 0.12546E-02
rms(prec ) = 0.16402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8883
6.9178 3.5782 2.5333 2.1881 1.0972 1.0972 1.2782 1.1265 1.1265 0.8972
0.8972 0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.26225571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68632837
PAW double counting = 5681.38688053 -5619.93963132
entropy T*S EENTRO = 0.01665288
eigenvalues EBANDS = -562.68626730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88813216 eV
energy without entropy = -89.90478503 energy(sigma->0) = -89.89368311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2604152E-04 (-0.1319707E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0513134 magnetization
Broyden mixing:
rms(total) = 0.81370E-03 rms(broyden)= 0.81360E-03
rms(prec ) = 0.10828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
7.3133 3.7615 2.5931 2.1773 1.2980 1.2980 1.5585 1.0713 1.0713 1.1032
1.1032 1.0005 0.9097 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.25472228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68589035
PAW double counting = 5681.29690075 -5619.84961317
entropy T*S EENTRO = 0.01667859
eigenvalues EBANDS = -562.69345283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88815820 eV
energy without entropy = -89.90483679 energy(sigma->0) = -89.89371773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1256384E-03 (-0.5443623E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0513229 magnetization
Broyden mixing:
rms(total) = 0.10303E-02 rms(broyden)= 0.10293E-02
rms(prec ) = 0.13220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
7.5936 4.2090 2.6078 2.3760 1.8493 1.0788 1.0788 1.1378 1.1378 1.1543
0.9103 0.9356 0.9356 0.8448 0.8448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.25429291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68630819
PAW double counting = 5681.76912045 -5620.32197577
entropy T*S EENTRO = 0.01670833
eigenvalues EBANDS = -562.69431252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88828384 eV
energy without entropy = -89.90499216 energy(sigma->0) = -89.89385328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2281943E-04 (-0.6471759E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0513002 magnetization
Broyden mixing:
rms(total) = 0.57191E-03 rms(broyden)= 0.57188E-03
rms(prec ) = 0.72612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9001
7.6759 4.4837 2.6722 2.4642 1.9366 0.9221 0.9221 1.0673 1.0673 1.1476
1.1476 1.2194 0.9797 0.9797 0.8975 0.8186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.25054311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68621411
PAW double counting = 5681.86058676 -5620.41346589
entropy T*S EENTRO = 0.01668891
eigenvalues EBANDS = -562.69794783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88830665 eV
energy without entropy = -89.90499556 energy(sigma->0) = -89.89386962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1869090E-04 (-0.1236137E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0512552 magnetization
Broyden mixing:
rms(total) = 0.34436E-03 rms(broyden)= 0.34378E-03
rms(prec ) = 0.42334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8809
7.7519 4.6296 2.7655 2.4569 2.0795 0.9977 0.9977 1.4062 1.0575 1.0575
1.1205 1.1205 1.0144 1.0144 0.9197 0.7925 0.7925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.25154013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68634080
PAW double counting = 5681.72430343 -5620.27719288
entropy T*S EENTRO = 0.01668086
eigenvalues EBANDS = -562.69707782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88832535 eV
energy without entropy = -89.90500620 energy(sigma->0) = -89.89388563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1366287E-04 (-0.3057156E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0512685 magnetization
Broyden mixing:
rms(total) = 0.38289E-03 rms(broyden)= 0.38283E-03
rms(prec ) = 0.47991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
7.8291 4.8011 2.9130 2.6132 2.1147 1.6668 0.9231 0.9231 1.0622 1.0622
1.1742 1.1742 1.1256 1.1256 0.9230 0.9230 0.7862 0.7862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.25075121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68633490
PAW double counting = 5681.46956694 -5620.02240606
entropy T*S EENTRO = 0.01668062
eigenvalues EBANDS = -562.69792459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88833901 eV
energy without entropy = -89.90501962 energy(sigma->0) = -89.89389921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.4872006E-05 (-0.1278976E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0512685 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.27500920
-Hartree energ DENC = -3030.24516639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68604873
PAW double counting = 5681.24687836 -5619.79964786
entropy T*S EENTRO = 0.01668744
eigenvalues EBANDS = -562.70330456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88834388 eV
energy without entropy = -89.90503132 energy(sigma->0) = -89.89390636
--------------------------------------------------------------------------------------------------------
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 -79.5800 2 -79.4774 3 -79.7610 4 -79.9260 5 -93.1550
6 -93.0220 7 -93.1337 8 -92.6252 9 -39.6634 10 -39.7173
11 -39.4978 12 -39.5254 13 -39.7988 14 -39.7090 15 -39.5924
16 -39.0811 17 -39.5155 18 -44.2686
E-fermi : -5.6058 XC(G=0): -2.6167 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5026 2.00000
2 -23.9923 2.00000
3 -23.6150 2.00000
4 -23.2187 2.00000
5 -14.2491 2.00000
6 -13.3904 2.00000
7 -12.8366 2.00000
8 -11.5156 2.00000
9 -10.4910 2.00000
10 -10.1155 2.00000
11 -9.4280 2.00000
12 -9.3332 2.00000
13 -8.8610 2.00000
14 -8.8291 2.00000
15 -8.3099 2.00000
16 -8.1941 2.00000
17 -7.9170 2.00000
18 -7.2902 2.00000
19 -7.2057 2.00000
20 -6.9829 2.00000
21 -6.8572 2.00000
22 -6.2445 2.00006
23 -6.1976 2.00023
24 -5.9959 2.01869
25 -5.7672 1.98356
26 -0.0068 0.00000
27 0.2129 0.00000
28 0.3635 0.00000
29 0.6420 0.00000
30 0.8995 0.00000
31 1.1971 0.00000
32 1.3124 0.00000
33 1.5024 0.00000
34 1.5987 0.00000
35 1.7114 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5030 2.00000
2 -23.9929 2.00000
3 -23.6155 2.00000
4 -23.2192 2.00000
5 -14.2493 2.00000
6 -13.3908 2.00000
7 -12.8369 2.00000
8 -11.5163 2.00000
9 -10.4897 2.00000
10 -10.1165 2.00000
11 -9.4298 2.00000
12 -9.3336 2.00000
13 -8.8602 2.00000
14 -8.8294 2.00000
15 -8.3102 2.00000
16 -8.1949 2.00000
17 -7.9181 2.00000
18 -7.2908 2.00000
19 -7.2070 2.00000
20 -6.9851 2.00000
21 -6.8582 2.00000
22 -6.2449 2.00006
23 -6.1955 2.00025
24 -5.9978 2.01815
25 -5.7699 1.99033
26 0.1653 0.00000
27 0.2249 0.00000
28 0.4043 0.00000
29 0.6384 0.00000
30 0.7329 0.00000
31 0.9886 0.00000
32 1.2428 0.00000
33 1.4213 0.00000
34 1.6068 0.00000
35 1.7150 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5031 2.00000
2 -23.9927 2.00000
3 -23.6155 2.00000
4 -23.2193 2.00000
5 -14.2486 2.00000
6 -13.3909 2.00000
7 -12.8387 2.00000
8 -11.5159 2.00000
9 -10.4867 2.00000
10 -10.1162 2.00000
11 -9.4281 2.00000
12 -9.3421 2.00000
13 -8.8595 2.00000
14 -8.8291 2.00000
15 -8.3109 2.00000
16 -8.1967 2.00000
17 -7.9177 2.00000
18 -7.2924 2.00000
19 -7.2012 2.00000
20 -6.9817 2.00000
21 -6.8543 2.00000
22 -6.2418 2.00007
23 -6.1986 2.00023
24 -6.0047 2.01627
25 -5.7631 1.97317
26 -0.0172 0.00000
27 0.2801 0.00000
28 0.3170 0.00000
29 0.6583 0.00000
30 0.9847 0.00000
31 1.0179 0.00000
32 1.1892 0.00000
33 1.5455 0.00000
34 1.5845 0.00000
35 1.6624 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5031 2.00000
2 -23.9928 2.00000
3 -23.6155 2.00000
4 -23.2192 2.00000
5 -14.2494 2.00000
6 -13.3906 2.00000
7 -12.8370 2.00000
8 -11.5164 2.00000
9 -10.4908 2.00000
10 -10.1160 2.00000
11 -9.4287 2.00000
12 -9.3333 2.00000
13 -8.8613 2.00000
14 -8.8304 2.00000
15 -8.3099 2.00000
16 -8.1948 2.00000
17 -7.9185 2.00000
18 -7.2904 2.00000
19 -7.2069 2.00000
20 -6.9837 2.00000
21 -6.8569 2.00000
22 -6.2455 2.00006
23 -6.1997 2.00022
24 -5.9948 2.01901
25 -5.7684 1.98654
26 0.0964 0.00000
27 0.2104 0.00000
28 0.3910 0.00000
29 0.6041 0.00000
30 0.8098 0.00000
31 1.1959 0.00000
32 1.2748 0.00000
33 1.4415 0.00000
34 1.5385 0.00000
35 1.7188 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5030 2.00000
2 -23.9929 2.00000
3 -23.6154 2.00000
4 -23.2191 2.00000
5 -14.2486 2.00000
6 -13.3909 2.00000
7 -12.8387 2.00000
8 -11.5161 2.00000
9 -10.4852 2.00000
10 -10.1167 2.00000
11 -9.4295 2.00000
12 -9.3420 2.00000
13 -8.8580 2.00000
14 -8.8287 2.00000
15 -8.3106 2.00000
16 -8.1970 2.00000
17 -7.9182 2.00000
18 -7.2918 2.00000
19 -7.2014 2.00000
20 -6.9833 2.00000
21 -6.8547 2.00000
22 -6.2415 2.00007
23 -6.1959 2.00025
24 -6.0062 2.01589
25 -5.7654 1.97912
26 0.0918 0.00000
27 0.3172 0.00000
28 0.4088 0.00000
29 0.5745 0.00000
30 0.8037 0.00000
31 1.1432 0.00000
32 1.1814 0.00000
33 1.3415 0.00000
34 1.4544 0.00000
35 1.6407 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5030 2.00000
2 -23.9928 2.00000
3 -23.6156 2.00000
4 -23.2192 2.00000
5 -14.2485 2.00000
6 -13.3908 2.00000
7 -12.8388 2.00000
8 -11.5160 2.00000
9 -10.4862 2.00000
10 -10.1163 2.00000
11 -9.4284 2.00000
12 -9.3417 2.00000
13 -8.8593 2.00000
14 -8.8298 2.00000
15 -8.3103 2.00000
16 -8.1969 2.00000
17 -7.9182 2.00000
18 -7.2917 2.00000
19 -7.2016 2.00000
20 -6.9820 2.00000
21 -6.8534 2.00000
22 -6.2421 2.00007
23 -6.2001 2.00022
24 -6.0031 2.01669
25 -5.7637 1.97468
26 0.0220 0.00000
27 0.2375 0.00000
28 0.4403 0.00000
29 0.6789 0.00000
30 0.9055 0.00000
31 1.0302 0.00000
32 1.2893 0.00000
33 1.4003 0.00000
34 1.5006 0.00000
35 1.5565 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5031 2.00000
2 -23.9928 2.00000
3 -23.6154 2.00000
4 -23.2192 2.00000
5 -14.2494 2.00000
6 -13.3907 2.00000
7 -12.8370 2.00000
8 -11.5165 2.00000
9 -10.4892 2.00000
10 -10.1165 2.00000
11 -9.4302 2.00000
12 -9.3332 2.00000
13 -8.8599 2.00000
14 -8.8302 2.00000
15 -8.3098 2.00000
16 -8.1953 2.00000
17 -7.9188 2.00000
18 -7.2901 2.00000
19 -7.2072 2.00000
20 -6.9850 2.00000
21 -6.8572 2.00000
22 -6.2452 2.00006
23 -6.1968 2.00024
24 -5.9963 2.01859
25 -5.7705 1.99178
26 0.1784 0.00000
27 0.2566 0.00000
28 0.4858 0.00000
29 0.6245 0.00000
30 0.8179 0.00000
31 0.9698 0.00000
32 1.2056 0.00000
33 1.3545 0.00000
34 1.5688 0.00000
35 1.6896 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5027 2.00000
2 -23.9924 2.00000
3 -23.6151 2.00000
4 -23.2188 2.00000
5 -14.2483 2.00000
6 -13.3906 2.00000
7 -12.8384 2.00000
8 -11.5159 2.00000
9 -10.4845 2.00000
10 -10.1164 2.00000
11 -9.4295 2.00000
12 -9.3414 2.00000
13 -8.8576 2.00000
14 -8.8293 2.00000
15 -8.3097 2.00000
16 -8.1970 2.00000
17 -7.9184 2.00000
18 -7.2908 2.00000
19 -7.2011 2.00000
20 -6.9826 2.00000
21 -6.8533 2.00000
22 -6.2411 2.00007
23 -6.1968 2.00024
24 -6.0042 2.01640
25 -5.7653 1.97874
26 0.1093 0.00000
27 0.2926 0.00000
28 0.4686 0.00000
29 0.5991 0.00000
30 0.9120 0.00000
31 1.1475 0.00000
32 1.2547 0.00000
33 1.3437 0.00000
34 1.3996 0.00000
35 1.6567 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
13.659 -16.735 -0.052 -0.023 0.009 0.066 0.029 -0.011
-16.735 20.533 0.067 0.029 -0.011 -0.084 -0.037 0.014
-0.052 0.067 -10.239 0.012 -0.039 12.646 -0.016 0.052
-0.023 0.029 0.012 -10.231 0.060 -0.016 12.636 -0.080
0.009 -0.011 -0.039 0.060 -10.314 0.052 -0.080 12.746
0.066 -0.084 12.646 -0.016 0.052 -15.538 0.021 -0.070
0.029 -0.037 -0.016 12.636 -0.080 0.021 -15.524 0.107
-0.011 0.014 0.052 -0.080 12.746 -0.070 0.107 -15.672
total augmentation occupancy for first ion, spin component: 1
3.000 0.566 0.184 0.077 -0.029 0.074 0.031 -0.012
0.566 0.140 0.171 0.075 -0.029 0.034 0.015 -0.006
0.184 0.171 2.284 -0.028 0.076 0.294 -0.017 0.053
0.077 0.075 -0.028 2.287 -0.116 -0.017 0.286 -0.082
-0.029 -0.029 0.076 -0.116 2.429 0.053 -0.082 0.396
0.074 0.034 0.294 -0.017 0.053 0.043 -0.005 0.015
0.031 0.015 -0.017 0.286 -0.082 -0.005 0.042 -0.023
-0.012 -0.006 0.053 -0.082 0.396 0.015 -0.023 0.072
------------------------ 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 -63.57583 1255.73644 -131.88774 -76.80790 -88.16033 -683.52509
Hartree 711.39454 1630.63740 688.21267 -45.14620 -47.77331 -487.44658
E(xc) -204.51242 -203.47906 -204.54352 -0.05289 -0.22124 -0.51493
Local -1237.18683 -3426.16725 -1152.00024 115.50269 127.69653 1158.45236
n-local 15.35195 15.56893 16.08504 -1.70099 0.53927 1.02188
augment 7.97668 5.90316 8.15088 0.60782 0.39303 0.36560
Kinetic 761.12310 710.58854 766.85778 8.87027 6.25523 9.72829
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8957623 -3.6787835 -1.5920726 1.2727985 -1.2708133 -1.9184750
in kB -3.0373475 -5.8940636 -2.5507826 2.0392489 -2.0360683 -3.0737371
external PRESSURE = -3.8273979 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
-----------------------------------------------------------------------------------------------
-.450E+02 0.204E+03 0.673E+02 0.486E+02 -.226E+03 -.767E+02 -.377E+01 0.215E+02 0.954E+01 0.345E-03 -.146E-02 -.759E-03
-.525E+02 -.372E+02 0.144E+03 0.403E+02 0.339E+02 -.153E+03 0.122E+02 0.345E+01 0.917E+01 0.173E-03 -.345E-03 -.398E-03
0.440E+02 0.696E+02 -.164E+03 -.324E+02 -.738E+02 0.175E+03 -.117E+02 0.380E+01 -.108E+02 -.146E-03 -.345E-03 0.457E-03
0.501E+02 -.138E+03 -.612E+01 -.285E+02 0.119E+03 -.497E+01 -.214E+02 0.182E+02 0.112E+02 -.120E-02 0.983E-03 0.768E-03
0.119E+03 0.142E+03 -.141E+02 -.121E+03 -.144E+03 0.141E+02 0.220E+01 0.273E+01 0.958E-01 0.113E-02 -.158E-03 -.667E-03
-.174E+03 0.565E+02 0.403E+02 0.178E+03 -.580E+02 -.404E+02 -.356E+01 0.167E+01 -.633E-01 -.102E-02 -.937E-03 0.124E-03
0.113E+03 -.622E+02 -.155E+03 -.115E+03 0.639E+02 0.157E+03 0.137E+01 -.161E+01 -.172E+01 -.670E-03 -.896E-03 0.135E-02
-.545E+02 -.142E+03 0.577E+02 0.572E+02 0.148E+03 -.598E+02 -.227E+01 -.603E+01 0.171E+01 0.317E-03 0.121E-03 -.380E-03
0.959E+01 0.418E+02 -.301E+02 -.960E+01 -.444E+02 0.321E+02 -.384E-01 0.247E+01 -.202E+01 0.373E-04 -.425E-04 -.526E-04
0.457E+02 0.166E+02 0.261E+02 -.482E+02 -.166E+02 -.280E+02 0.248E+01 0.492E-01 0.194E+01 0.410E-04 -.413E-04 -.397E-04
-.330E+02 0.227E+02 0.383E+02 0.343E+02 -.239E+02 -.408E+02 -.141E+01 0.138E+01 0.248E+01 -.627E-04 -.872E-04 0.315E-04
-.462E+02 0.409E+01 -.274E+02 0.481E+02 -.373E+01 0.297E+02 -.206E+01 -.256E+00 -.229E+01 -.108E-04 -.607E-04 -.153E-04
0.507E+02 -.797E+01 -.147E+02 -.539E+02 0.806E+01 0.149E+02 0.315E+01 -.150E+00 -.380E-01 -.406E-04 -.171E-04 0.862E-04
-.724E+01 -.183E+02 -.492E+02 0.857E+01 0.192E+02 0.521E+02 -.137E+01 -.971E+00 -.275E+01 -.620E-04 0.768E-06 0.904E-04
0.204E+02 -.377E+02 0.254E+02 -.230E+02 0.394E+02 -.260E+02 0.242E+01 -.170E+01 0.299E+00 0.674E-04 0.170E-03 -.142E-03
-.193E+02 -.232E+02 0.389E+02 0.208E+02 0.240E+02 -.415E+02 -.103E+01 -.880E+00 0.271E+01 -.181E-05 0.528E-04 -.147E-04
-.346E+02 -.286E+02 -.229E+02 0.362E+02 0.296E+02 0.252E+02 -.154E+01 -.987E+00 -.248E+01 0.350E-04 0.623E-04 -.497E-04
0.383E+02 -.973E+02 0.258E+02 -.407E+02 0.105E+03 -.287E+02 0.209E+01 -.765E+01 0.307E+01 -.368E-03 0.120E-02 -.382E-03
-----------------------------------------------------------------------------------------------
0.244E+02 -.350E+02 -.201E+02 0.142E-13 -.142E-13 -.568E-13 -.244E+02 0.350E+02 0.201E+02 -.144E-02 -.179E-02 0.102E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68532 2.26863 4.81643 -0.187775 0.076012 0.177218
5.21563 4.77047 3.99638 -0.001895 0.154316 0.057418
3.31661 3.70761 6.65175 -0.108638 -0.450684 0.049018
3.35995 6.11572 5.77802 0.081530 -0.132600 0.135338
3.30986 2.34824 5.71889 0.136508 0.037601 0.099867
5.88106 3.31472 4.38735 0.004943 0.194988 -0.154160
2.77495 5.20026 7.00687 -0.067008 0.102279 0.078894
5.20954 6.43528 4.05402 0.405707 -0.059477 -0.411110
3.31538 1.19162 6.64986 -0.048669 -0.072623 -0.026309
2.12940 2.33075 4.80611 0.023770 0.043761 0.059852
6.54454 2.68099 3.21422 -0.036407 0.155825 -0.051411
6.87267 3.45340 5.50259 -0.153636 0.102614 -0.035371
1.28754 5.26861 7.03113 -0.047779 -0.054046 0.071591
3.39169 5.63982 8.28050 -0.051422 -0.073484 0.157851
3.95857 7.23925 3.98782 -0.145526 -0.051326 -0.301904
5.76825 6.85977 2.73052 0.431346 -0.082579 0.121442
5.97840 6.91389 5.24514 0.081273 -0.020788 -0.212343
3.10149 6.98615 5.45298 -0.316322 0.130211 0.184121
-----------------------------------------------------------------------------------
total drift: -0.013409 0.003146 -0.011225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8883438803 eV
energy without entropy= -89.9050313225 energy(sigma->0) = -89.89390636
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.965 0.006 4.210
2 1.231 2.967 0.004 4.203
3 1.233 2.983 0.005 4.221
4 1.242 2.977 0.009 4.229
5 0.672 0.953 0.302 1.926
6 0.669 0.950 0.303 1.922
7 0.675 0.973 0.312 1.959
8 0.679 0.953 0.205 1.837
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.156 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.846
User time (sec): 161.910
System time (sec): 0.936
Elapsed time (sec): 163.211
Maximum memory used (kb): 896364.
Average memory used (kb): N/A
Minor page faults: 172766
Major page faults: 0
Voluntary context switches: 4958