iterations/neb0_image04_iter134_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:44:00
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 0.466 0.240 0.488- 5 1.64 6 1.65
2 0.526 0.491 0.408- 6 1.64 8 1.64
3 0.315 0.354 0.681- 7 1.64 5 1.64
4 0.333 0.601 0.576- 18 0.96 7 1.65
5 0.328 0.228 0.575- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.342 0.441- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.275 0.512 0.701- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.535 0.655 0.402- 16 1.48 17 1.48 15 1.50 2 1.64
9 0.331 0.103 0.656- 5 1.49
10 0.210 0.229 0.483- 5 1.49
11 0.645 0.280 0.319- 6 1.49
12 0.686 0.354 0.551- 6 1.49
13 0.127 0.527 0.704- 7 1.49
14 0.341 0.557 0.826- 7 1.48
15 0.409 0.735 0.398- 8 1.50
16 0.595 0.686 0.270- 8 1.48
17 0.620 0.704 0.514- 8 1.48
18 0.282 0.675 0.540- 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)
0.466236390 0.239948080 0.488122310
0.525559660 0.490863370 0.407847670
0.314807120 0.353723810 0.680753260
0.332760770 0.601185210 0.575538970
0.327538050 0.228393730 0.575019890
0.586631250 0.341774280 0.440759670
0.274846040 0.511692390 0.701191850
0.535471040 0.654929740 0.402268500
0.331398880 0.102756900 0.655709690
0.210060760 0.229281890 0.482633600
0.645170900 0.280347250 0.318725070
0.686255570 0.353842650 0.550538070
0.127160980 0.527359930 0.703981050
0.340529590 0.557336450 0.826091220
0.408775980 0.735125830 0.397901840
0.595350220 0.685651820 0.270397980
0.620015390 0.703612480 0.513821280
0.281517470 0.674692100 0.539756070
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)
0.46623639 0.23994808 0.48812231
0.52555966 0.49086337 0.40784767
0.31480712 0.35372381 0.68075326
0.33276077 0.60118521 0.57553897
0.32753805 0.22839373 0.57501989
0.58663125 0.34177428 0.44075967
0.27484604 0.51169239 0.70119185
0.53547104 0.65492974 0.40226850
0.33139888 0.10275690 0.65570969
0.21006076 0.22928189 0.48263360
0.64517090 0.28034725 0.31872507
0.68625557 0.35384265 0.55053807
0.12716098 0.52735993 0.70398105
0.34052959 0.55733645 0.82609122
0.40877598 0.73512583 0.39790184
0.59535022 0.68565182 0.27039798
0.62001539 0.70361248 0.51382128
0.28151747 0.67469210 0.53975607
position of ions in cartesian coordinates (Angst):
4.66236390 2.39948080 4.88122310
5.25559660 4.90863370 4.07847670
3.14807120 3.53723810 6.80753260
3.32760770 6.01185210 5.75538970
3.27538050 2.28393730 5.75019890
5.86631250 3.41774280 4.40759670
2.74846040 5.11692390 7.01191850
5.35471040 6.54929740 4.02268500
3.31398880 1.02756900 6.55709690
2.10060760 2.29281890 4.82633600
6.45170900 2.80347250 3.18725070
6.86255570 3.53842650 5.50538070
1.27160980 5.27359930 7.03981050
3.40529590 5.57336450 8.26091220
4.08775980 7.35125830 3.97901840
5.95350220 6.85651820 2.70397980
6.20015390 7.03612480 5.13821280
2.81517470 6.74692100 5.39756070
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
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) : 0.3697212E+03 (-0.1431612E+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 = 1024.38125369
-Hartree energ DENC = -2817.12566079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15346213
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00329654
eigenvalues EBANDS = -270.40938985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.72118663 eV
energy without entropy = 369.72448318 energy(sigma->0) = 369.72228548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3651988E+03 (-0.3519400E+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 = 1024.38125369
-Hartree energ DENC = -2817.12566079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15346213
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00230761
eigenvalues EBANDS = -635.61379896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.52238168 eV
energy without entropy = 4.52007407 energy(sigma->0) = 4.52161248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1000300E+03 (-0.9970312E+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 = 1024.38125369
-Hartree energ DENC = -2817.12566079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15346213
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02492362
eigenvalues EBANDS = -735.66644196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50764531 eV
energy without entropy = -95.53256893 energy(sigma->0) = -95.51595319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4462240E+01 (-0.4451147E+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 = 1024.38125369
-Hartree energ DENC = -2817.12566079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15346213
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03676959
eigenvalues EBANDS = -740.14052802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96988540 eV
energy without entropy = -100.00665499 energy(sigma->0) = -99.98214193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8668762E-01 (-0.8664267E-01)
number of electron 49.9999939 magnetization
augmentation part 2.6743876 magnetization
Broyden mixing:
rms(total) = 0.22240E+01 rms(broyden)= 0.22230E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2817.12566079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15346213
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03602692
eigenvalues EBANDS = -740.22647296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05657302 eV
energy without entropy = -100.09259994 energy(sigma->0) = -100.06858199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8581789E+01 (-0.3023408E+01)
number of electron 49.9999948 magnetization
augmentation part 2.1192922 magnetization
Broyden mixing:
rms(total) = 0.11625E+01 rms(broyden)= 0.11621E+01
rms(prec ) = 0.12990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
1.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2920.00844442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82838575
PAW double counting = 3106.69431417 -3045.10803341
entropy T*S EENTRO = 0.02888088
eigenvalues EBANDS = -633.92629147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47478360 eV
energy without entropy = -91.50366448 energy(sigma->0) = -91.48441056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8569022E+00 (-0.1776022E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0315105 magnetization
Broyden mixing:
rms(total) = 0.48051E+00 rms(broyden)= 0.48044E+00
rms(prec ) = 0.58954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
1.1323 1.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2947.27694214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95243469
PAW double counting = 4737.48862379 -4676.02977000
entropy T*S EENTRO = 0.02997635
eigenvalues EBANDS = -607.79860902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61788144 eV
energy without entropy = -90.64785779 energy(sigma->0) = -90.62787356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3998425E+00 (-0.5569871E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0527087 magnetization
Broyden mixing:
rms(total) = 0.16483E+00 rms(broyden)= 0.16481E+00
rms(prec ) = 0.23021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.1740 1.1084 1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2963.09956250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21064445
PAW double counting = 5460.44554102 -5398.99457121
entropy T*S EENTRO = 0.03024527
eigenvalues EBANDS = -592.82674086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21803894 eV
energy without entropy = -90.24828421 energy(sigma->0) = -90.22812069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9417829E-01 (-0.1314695E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0564058 magnetization
Broyden mixing:
rms(total) = 0.43938E-01 rms(broyden)= 0.43916E-01
rms(prec ) = 0.90902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
2.3617 1.1165 1.1165 1.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2979.23695608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20720486
PAW double counting = 5742.10045277 -5680.70095976
entropy T*S EENTRO = 0.02668143
eigenvalues EBANDS = -577.53668875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12386065 eV
energy without entropy = -90.15054208 energy(sigma->0) = -90.13275446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8429398E-02 (-0.4517788E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0467464 magnetization
Broyden mixing:
rms(total) = 0.33640E-01 rms(broyden)= 0.33626E-01
rms(prec ) = 0.60919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
2.2277 2.2277 0.9630 1.1848 1.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2987.56938459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55496593
PAW double counting = 5776.60416823 -5715.21792255
entropy T*S EENTRO = 0.02489050
eigenvalues EBANDS = -569.52855367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11543125 eV
energy without entropy = -90.14032175 energy(sigma->0) = -90.12372808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5026594E-02 (-0.1613404E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0538605 magnetization
Broyden mixing:
rms(total) = 0.18103E-01 rms(broyden)= 0.18091E-01
rms(prec ) = 0.37193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
2.5225 2.3420 0.9879 0.9879 1.1175 1.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2989.49344305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50485534
PAW double counting = 5712.38125627 -5650.95057891
entropy T*S EENTRO = 0.02652954
eigenvalues EBANDS = -567.60548193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12045785 eV
energy without entropy = -90.14698739 energy(sigma->0) = -90.12930103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7902109E-03 (-0.4664639E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0514854 magnetization
Broyden mixing:
rms(total) = 0.14204E-01 rms(broyden)= 0.14202E-01
rms(prec ) = 0.26740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
2.6367 2.6367 0.9170 1.1626 1.1626 1.0864 1.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2992.44715183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61671726
PAW double counting = 5727.74992606 -5666.32214017
entropy T*S EENTRO = 0.02527111
eigenvalues EBANDS = -564.76027538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12124806 eV
energy without entropy = -90.14651916 energy(sigma->0) = -90.12967176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4196913E-02 (-0.7844891E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0481696 magnetization
Broyden mixing:
rms(total) = 0.11651E-01 rms(broyden)= 0.11636E-01
rms(prec ) = 0.19643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
2.9689 2.3487 1.6089 1.1982 1.1982 0.9644 0.9482 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2994.12228990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63951939
PAW double counting = 5721.85417873 -5660.42052466
entropy T*S EENTRO = 0.02203538
eigenvalues EBANDS = -563.11476880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12544497 eV
energy without entropy = -90.14748035 energy(sigma->0) = -90.13279010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2436481E-02 (-0.1537098E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0488505 magnetization
Broyden mixing:
rms(total) = 0.87782E-02 rms(broyden)= 0.87758E-02
rms(prec ) = 0.14174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
4.0381 2.3738 2.3738 1.1842 1.1842 0.9817 0.8877 0.9479 0.9479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.02455326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65754760
PAW double counting = 5722.74245533 -5661.30437290
entropy T*S EENTRO = 0.02102369
eigenvalues EBANDS = -562.23638680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12788145 eV
energy without entropy = -90.14890514 energy(sigma->0) = -90.13488935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.2134935E-02 (-0.6145937E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0488488 magnetization
Broyden mixing:
rms(total) = 0.43002E-02 rms(broyden)= 0.42959E-02
rms(prec ) = 0.84878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7811
5.1116 2.6603 2.2471 1.6356 1.1456 1.1456 0.9415 0.9415 0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.69432325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66571456
PAW double counting = 5719.61606272 -5658.17808386
entropy T*S EENTRO = 0.01998351
eigenvalues EBANDS = -561.57577495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13001638 eV
energy without entropy = -90.14999989 energy(sigma->0) = -90.13667755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2322180E-02 (-0.6269504E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0494324 magnetization
Broyden mixing:
rms(total) = 0.42878E-02 rms(broyden)= 0.42811E-02
rms(prec ) = 0.70274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8088
5.4857 2.6854 2.6854 1.7419 0.9966 0.9966 1.1337 1.1337 1.0747 1.0747
0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.67976089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64999974
PAW double counting = 5715.99773453 -5654.55919679
entropy T*S EENTRO = 0.01866949
eigenvalues EBANDS = -561.57618954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13233856 eV
energy without entropy = -90.15100806 energy(sigma->0) = -90.13856173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.8424343E-03 (-0.3930143E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0497247 magnetization
Broyden mixing:
rms(total) = 0.31230E-02 rms(broyden)= 0.31174E-02
rms(prec ) = 0.52684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9391
6.4914 3.9105 2.6679 1.9257 1.0248 1.0248 1.3701 1.1765 1.1765 0.9597
0.8406 0.7011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.71697528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64935025
PAW double counting = 5717.64338467 -5656.20438269
entropy T*S EENTRO = 0.01717825
eigenvalues EBANDS = -561.53814109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13318100 eV
energy without entropy = -90.15035925 energy(sigma->0) = -90.13890708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 751
total energy-change (2. order) :-0.3625201E-03 (-0.6832640E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0497280 magnetization
Broyden mixing:
rms(total) = 0.35208E-02 rms(broyden)= 0.35169E-02
rms(prec ) = 0.50661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
6.8593 4.0040 2.6451 2.1010 1.4796 1.0059 1.0059 1.1510 1.1510 0.9196
0.9196 0.7726 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.69339317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64656973
PAW double counting = 5718.68049239 -5657.24131161
entropy T*S EENTRO = 0.01614942
eigenvalues EBANDS = -561.55845517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13354352 eV
energy without entropy = -90.14969294 energy(sigma->0) = -90.13892666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6873473E-04 (-0.1345634E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0495446 magnetization
Broyden mixing:
rms(total) = 0.26916E-02 rms(broyden)= 0.26912E-02
rms(prec ) = 0.37786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
6.8569 4.0312 2.6390 1.8495 1.8495 1.0863 1.0863 1.1517 1.1517 1.0165
1.0165 0.9435 0.7209 0.7209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.66224516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64431673
PAW double counting = 5718.23728582 -5656.79801339
entropy T*S EENTRO = 0.01601748
eigenvalues EBANDS = -561.58737862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13361225 eV
energy without entropy = -90.14962974 energy(sigma->0) = -90.13895141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.5001704E-04 (-0.9854134E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0494027 magnetization
Broyden mixing:
rms(total) = 0.17771E-02 rms(broyden)= 0.17759E-02
rms(prec ) = 0.28101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0046
6.9788 5.4052 3.0769 2.4754 2.1495 1.0099 1.0099 0.9470 0.9470 1.1684
1.1684 0.9945 0.9570 0.9570 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.66358665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64517540
PAW double counting = 5719.50853672 -5658.06959493
entropy T*S EENTRO = 0.01595954
eigenvalues EBANDS = -561.58655725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13366227 eV
energy without entropy = -90.14962181 energy(sigma->0) = -90.13898212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.4143083E-04 (-0.4063161E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0493039 magnetization
Broyden mixing:
rms(total) = 0.14404E-02 rms(broyden)= 0.14390E-02
rms(prec ) = 0.19655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0662
9.1962 5.2008 2.9238 2.4980 2.0248 1.0576 1.0576 0.9960 0.9960 1.3339
1.1577 1.1577 0.9554 0.9554 0.7745 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.62611282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64403982
PAW double counting = 5719.34357369 -5657.90483463
entropy T*S EENTRO = 0.01535222
eigenvalues EBANDS = -561.62212688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13370370 eV
energy without entropy = -90.14905593 energy(sigma->0) = -90.13882111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1302972E-04 (-0.1138590E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0492518 magnetization
Broyden mixing:
rms(total) = 0.14070E-02 rms(broyden)= 0.14060E-02
rms(prec ) = 0.18404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9800
8.9175 5.3894 3.0955 2.5243 1.9751 1.4881 1.0155 1.0155 0.9992 0.9992
1.1518 1.1518 0.9093 0.8807 0.8807 0.7430 0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.60503936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64295457
PAW double counting = 5718.92631050 -5657.48738215
entropy T*S EENTRO = 0.01517678
eigenvalues EBANDS = -561.64214197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13371673 eV
energy without entropy = -90.14889351 energy(sigma->0) = -90.13877566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.2516160E-04 (-0.1977591E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0494632 magnetization
Broyden mixing:
rms(total) = 0.44819E-03 rms(broyden)= 0.44772E-03
rms(prec ) = 0.73851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0173
9.1405 5.9258 3.2719 2.4465 2.2535 0.9677 0.9677 1.3362 1.3362 0.9974
0.9974 1.1615 1.1615 0.9407 0.9407 0.9135 0.7767 0.7767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.58084193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64142844
PAW double counting = 5717.88739932 -5656.44804397
entropy T*S EENTRO = 0.01526278
eigenvalues EBANDS = -561.66535142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13374189 eV
energy without entropy = -90.14900468 energy(sigma->0) = -90.13882949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3781456E-04 (-0.4056518E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0497323 magnetization
Broyden mixing:
rms(total) = 0.12013E-02 rms(broyden)= 0.12006E-02
rms(prec ) = 0.15010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0540
9.1995 6.3558 3.6365 2.7943 2.3615 1.7290 1.7290 0.9864 0.9864 1.1543
1.1543 0.9933 0.9933 0.8656 0.8656 0.8482 0.8482 0.7629 0.7629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.57121650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64106454
PAW double counting = 5717.72084862 -5656.28120232
entropy T*S EENTRO = 0.01525004
eigenvalues EBANDS = -561.67492899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13377971 eV
energy without entropy = -90.14902975 energy(sigma->0) = -90.13886305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.1635867E-04 (-0.2538523E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0497151 magnetization
Broyden mixing:
rms(total) = 0.95238E-03 rms(broyden)= 0.95236E-03
rms(prec ) = 0.11924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0783
9.0494 7.0684 4.0898 2.6656 2.5583 1.8672 1.8672 0.9790 0.9790 0.9865
0.9865 1.1163 1.1163 1.0777 1.0777 0.9284 0.7995 0.7995 0.7773 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.57362883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64111709
PAW double counting = 5717.69828800 -5656.25865224
entropy T*S EENTRO = 0.01522604
eigenvalues EBANDS = -561.67255101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13379607 eV
energy without entropy = -90.14902211 energy(sigma->0) = -90.13887141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6385229E-05 (-0.1390018E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0497151 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38125369
-Hartree energ DENC = -2995.57751604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64140518
PAW double counting = 5718.08940175 -5656.64983237
entropy T*S EENTRO = 0.01516239
eigenvalues EBANDS = -561.66882825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13380245 eV
energy without entropy = -90.14896484 energy(sigma->0) = -90.13885658
--------------------------------------------------------------------------------------------------------
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 -79.6023 2 -79.4493 3 -79.7087 4 -79.8759 5 -93.1153
6 -93.0353 7 -93.0861 8 -92.5356 9 -39.6245 10 -39.6118
11 -39.5780 12 -39.5782 13 -39.7271 14 -39.6379 15 -39.5273
16 -39.2249 17 -39.5529 18 -44.2635
E-fermi : -5.6332 XC(G=0): -2.6266 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4443 2.00000
2 -23.9765 2.00000
3 -23.6152 2.00000
4 -23.2381 2.00000
5 -14.0842 2.00000
6 -13.3580 2.00000
7 -12.6895 2.00000
8 -11.5584 2.00000
9 -10.4542 2.00000
10 -10.0213 2.00000
11 -9.3734 2.00000
12 -9.2630 2.00000
13 -8.9127 2.00000
14 -8.8797 2.00000
15 -8.3086 2.00000
16 -8.1183 2.00000
17 -7.9115 2.00000
18 -7.3548 2.00000
19 -7.2385 2.00000
20 -6.9674 2.00000
21 -6.7672 2.00000
22 -6.3027 2.00002
23 -6.1078 2.00400
24 -6.0806 2.00691
25 -5.7970 1.98949
26 -0.0572 0.00000
27 0.2655 0.00000
28 0.4703 0.00000
29 0.6454 0.00000
30 0.8709 0.00000
31 1.2192 0.00000
32 1.3294 0.00000
33 1.5358 0.00000
34 1.6194 0.00000
35 1.7310 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4448 2.00000
2 -23.9771 2.00000
3 -23.6156 2.00000
4 -23.2385 2.00000
5 -14.0845 2.00000
6 -13.3584 2.00000
7 -12.6898 2.00000
8 -11.5592 2.00000
9 -10.4529 2.00000
10 -10.0226 2.00000
11 -9.3757 2.00000
12 -9.2630 2.00000
13 -8.9125 2.00000
14 -8.8791 2.00000
15 -8.3092 2.00000
16 -8.1192 2.00000
17 -7.9123 2.00000
18 -7.3551 2.00000
19 -7.2391 2.00000
20 -6.9696 2.00000
21 -6.7680 2.00000
22 -6.3048 2.00002
23 -6.1109 2.00376
24 -6.0764 2.00748
25 -5.8001 1.99684
26 0.1207 0.00000
27 0.2919 0.00000
28 0.4659 0.00000
29 0.6335 0.00000
30 0.7788 0.00000
31 0.9862 0.00000
32 1.2947 0.00000
33 1.3981 0.00000
34 1.6183 0.00000
35 1.6911 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4447 2.00000
2 -23.9770 2.00000
3 -23.6156 2.00000
4 -23.2387 2.00000
5 -14.0838 2.00000
6 -13.3582 2.00000
7 -12.6918 2.00000
8 -11.5591 2.00000
9 -10.4489 2.00000
10 -10.0228 2.00000
11 -9.3743 2.00000
12 -9.2721 2.00000
13 -8.9087 2.00000
14 -8.8791 2.00000
15 -8.3096 2.00000
16 -8.1208 2.00000
17 -7.9138 2.00000
18 -7.3558 2.00000
19 -7.2361 2.00000
20 -6.9677 2.00000
21 -6.7647 2.00000
22 -6.2958 2.00003
23 -6.1172 2.00328
24 -6.0837 2.00650
25 -5.7935 1.98104
26 -0.0192 0.00000
27 0.3211 0.00000
28 0.4219 0.00000
29 0.6812 0.00000
30 0.9657 0.00000
31 1.0526 0.00000
32 1.1845 0.00000
33 1.5675 0.00000
34 1.5998 0.00000
35 1.6945 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4449 2.00000
2 -23.9769 2.00000
3 -23.6156 2.00000
4 -23.2386 2.00000
5 -14.0845 2.00000
6 -13.3582 2.00000
7 -12.6899 2.00000
8 -11.5592 2.00000
9 -10.4540 2.00000
10 -10.0220 2.00000
11 -9.3742 2.00000
12 -9.2632 2.00000
13 -8.9129 2.00000
14 -8.8805 2.00000
15 -8.3080 2.00000
16 -8.1200 2.00000
17 -7.9122 2.00000
18 -7.3550 2.00000
19 -7.2399 2.00000
20 -6.9683 2.00000
21 -6.7670 2.00000
22 -6.3035 2.00002
23 -6.1072 2.00405
24 -6.0825 2.00665
25 -5.7984 1.99291
26 0.0221 0.00000
27 0.2679 0.00000
28 0.4813 0.00000
29 0.6460 0.00000
30 0.7761 0.00000
31 1.2120 0.00000
32 1.2830 0.00000
33 1.4794 0.00000
34 1.5705 0.00000
35 1.7432 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4447 2.00000
2 -23.9770 2.00000
3 -23.6157 2.00000
4 -23.2385 2.00000
5 -14.0837 2.00000
6 -13.3582 2.00000
7 -12.6918 2.00000
8 -11.5593 2.00000
9 -10.4472 2.00000
10 -10.0236 2.00000
11 -9.3761 2.00000
12 -9.2716 2.00000
13 -8.9079 2.00000
14 -8.8782 2.00000
15 -8.3094 2.00000
16 -8.1211 2.00000
17 -7.9142 2.00000
18 -7.3554 2.00000
19 -7.2357 2.00000
20 -6.9694 2.00000
21 -6.7646 2.00000
22 -6.2975 2.00003
23 -6.1194 2.00313
24 -6.0787 2.00716
25 -5.7960 1.98717
26 0.1316 0.00000
27 0.3311 0.00000
28 0.5311 0.00000
29 0.5820 0.00000
30 0.8121 0.00000
31 1.1110 0.00000
32 1.1802 0.00000
33 1.3930 0.00000
34 1.4831 0.00000
35 1.6458 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4448 2.00000
2 -23.9770 2.00000
3 -23.6157 2.00000
4 -23.2386 2.00000
5 -14.0837 2.00000
6 -13.3582 2.00000
7 -12.6918 2.00000
8 -11.5591 2.00000
9 -10.4485 2.00000
10 -10.0228 2.00000
11 -9.3745 2.00000
12 -9.2718 2.00000
13 -8.9086 2.00000
14 -8.8797 2.00000
15 -8.3084 2.00000
16 -8.1220 2.00000
17 -7.9140 2.00000
18 -7.3554 2.00000
19 -7.2363 2.00000
20 -6.9680 2.00000
21 -6.7637 2.00000
22 -6.2959 2.00003
23 -6.1163 2.00335
24 -6.0847 2.00638
25 -5.7942 1.98269
26 0.0115 0.00000
27 0.3008 0.00000
28 0.5171 0.00000
29 0.6929 0.00000
30 0.9108 0.00000
31 1.0642 0.00000
32 1.2789 0.00000
33 1.4518 0.00000
34 1.5213 0.00000
35 1.5705 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4448 2.00000
2 -23.9768 2.00000
3 -23.6157 2.00000
4 -23.2386 2.00000
5 -14.0845 2.00000
6 -13.3583 2.00000
7 -12.6899 2.00000
8 -11.5593 2.00000
9 -10.4525 2.00000
10 -10.0227 2.00000
11 -9.3757 2.00000
12 -9.2628 2.00000
13 -8.9125 2.00000
14 -8.8796 2.00000
15 -8.3081 2.00000
16 -8.1204 2.00000
17 -7.9124 2.00000
18 -7.3548 2.00000
19 -7.2397 2.00000
20 -6.9695 2.00000
21 -6.7670 2.00000
22 -6.3044 2.00002
23 -6.1093 2.00388
24 -6.0777 2.00729
25 -5.8007 1.99821
26 0.1375 0.00000
27 0.3199 0.00000
28 0.5140 0.00000
29 0.6731 0.00000
30 0.8016 0.00000
31 1.0050 0.00000
32 1.2594 0.00000
33 1.3972 0.00000
34 1.5353 0.00000
35 1.5926 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4443 2.00000
2 -23.9765 2.00000
3 -23.6153 2.00000
4 -23.2382 2.00000
5 -14.0836 2.00000
6 -13.3580 2.00000
7 -12.6916 2.00000
8 -11.5589 2.00000
9 -10.4466 2.00000
10 -10.0233 2.00000
11 -9.3759 2.00000
12 -9.2711 2.00000
13 -8.9077 2.00000
14 -8.8784 2.00000
15 -8.3080 2.00000
16 -8.1219 2.00000
17 -7.9138 2.00000
18 -7.3545 2.00000
19 -7.2355 2.00000
20 -6.9686 2.00000
21 -6.7633 2.00000
22 -6.2967 2.00003
23 -6.1177 2.00325
24 -6.0795 2.00705
25 -5.7960 1.98730
26 0.1390 0.00000
27 0.3213 0.00000
28 0.5719 0.00000
29 0.6081 0.00000
30 0.9134 0.00000
31 1.1600 0.00000
32 1.2425 0.00000
33 1.3708 0.00000
34 1.4171 0.00000
35 1.6547 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
13.666 -16.744 -0.042 -0.020 0.010 0.053 0.025 -0.013
-16.744 20.544 0.054 0.025 -0.013 -0.068 -0.032 0.016
-0.042 0.054 -10.240 0.019 -0.047 12.648 -0.026 0.063
-0.020 0.025 0.019 -10.234 0.061 -0.026 12.639 -0.081
0.010 -0.013 -0.047 0.061 -10.318 0.063 -0.081 12.752
0.053 -0.068 12.648 -0.026 0.063 -15.540 0.035 -0.084
0.025 -0.032 -0.026 12.639 -0.081 0.035 -15.528 0.109
-0.013 0.016 0.063 -0.081 12.752 -0.084 0.109 -15.680
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.147 0.067 -0.034 0.059 0.027 -0.014
0.573 0.140 0.137 0.063 -0.032 0.027 0.012 -0.006
0.147 0.137 2.285 -0.039 0.091 0.293 -0.027 0.064
0.067 0.063 -0.039 2.291 -0.119 -0.027 0.287 -0.083
-0.034 -0.032 0.091 -0.119 2.442 0.064 -0.083 0.399
0.059 0.027 0.293 -0.027 0.064 0.042 -0.008 0.018
0.027 0.012 -0.027 0.287 -0.083 -0.008 0.042 -0.023
-0.014 -0.006 0.064 -0.083 0.399 0.018 -0.023 0.073
------------------------ 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 -2.45665 1185.80618 -158.97044 -32.94254 -133.87192 -673.25965
Hartree 759.22248 1575.29670 661.06431 -15.40928 -72.64449 -490.31770
E(xc) -204.43944 -203.57848 -204.60157 -0.08553 -0.25231 -0.44047
Local -1342.38694 -3306.47160 -1096.35744 40.24851 195.73353 1153.91023
n-local 15.08058 16.52906 16.33542 -0.81398 0.04792 1.37303
augment 7.79541 6.08387 8.07555 0.65888 0.59259 0.13554
Kinetic 757.62202 714.99523 765.74668 9.04394 10.13450 7.22856
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0294877 -3.8059983 -1.1744281 0.6999941 -0.2601941 -1.3704582
in kB -3.2515991 -6.0978843 -1.8816420 1.1215147 -0.4168770 -2.1957171
external PRESSURE = -3.7437085 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
-----------------------------------------------------------------------------------------------
-.502E+02 0.187E+03 0.660E+02 0.543E+02 -.205E+03 -.740E+02 -.414E+01 0.173E+02 0.807E+01 -.469E-03 0.571E-03 0.442E-03
-.526E+02 -.384E+02 0.127E+03 0.391E+02 0.351E+02 -.132E+03 0.135E+02 0.287E+01 0.521E+01 -.787E-05 -.251E-03 -.480E-04
0.615E+02 0.768E+02 -.175E+03 -.559E+02 -.837E+02 0.192E+03 -.561E+01 0.707E+01 -.169E+02 0.233E-04 -.154E-02 -.642E-03
0.373E+02 -.136E+03 0.332E+00 -.550E+01 0.123E+03 -.984E+01 -.317E+02 0.127E+02 0.966E+01 -.967E-03 0.909E-03 -.146E-03
0.108E+03 0.148E+03 -.273E+01 -.110E+03 -.151E+03 0.240E+01 0.234E+01 0.209E+01 0.358E+00 -.522E-03 -.245E-03 0.640E-04
-.168E+03 0.611E+02 0.450E+02 0.172E+03 -.620E+02 -.450E+02 -.402E+01 0.111E+01 -.201E-01 0.253E-04 0.228E-03 0.120E-03
0.100E+03 -.659E+02 -.145E+03 -.102E+03 0.683E+02 0.147E+03 0.202E+01 -.264E+01 -.181E+01 -.336E-03 0.108E-03 0.459E-03
-.536E+02 -.148E+03 0.545E+02 0.565E+02 0.153E+03 -.565E+02 -.284E+01 -.429E+01 0.181E+01 -.926E-04 0.332E-04 -.126E-03
0.781E+01 0.434E+02 -.253E+02 -.770E+01 -.459E+02 0.269E+02 -.834E-01 0.264E+01 -.172E+01 -.613E-04 0.124E-03 -.444E-04
0.445E+02 0.165E+02 0.275E+02 -.469E+02 -.165E+02 -.294E+02 0.246E+01 -.137E-01 0.193E+01 0.149E-03 -.102E-04 0.112E-03
-.306E+02 0.228E+02 0.400E+02 0.319E+02 -.240E+02 -.427E+02 -.124E+01 0.134E+01 0.262E+01 -.814E-04 0.107E-03 0.481E-04
-.462E+02 0.466E+01 -.274E+02 0.484E+02 -.440E+01 0.298E+02 -.211E+01 -.255E+00 -.234E+01 -.412E-04 0.331E-04 0.214E-04
0.504E+02 -.105E+02 -.147E+02 -.537E+02 0.108E+02 0.149E+02 0.314E+01 -.319E+00 -.537E-01 0.446E-04 0.360E-04 0.232E-04
-.899E+01 -.195E+02 -.486E+02 0.104E+02 0.204E+02 0.514E+02 -.144E+01 -.100E+01 -.270E+01 -.710E-04 0.243E-04 0.672E-06
0.200E+02 -.373E+02 0.207E+02 -.223E+02 0.388E+02 -.210E+02 0.245E+01 -.167E+01 0.152E+00 -.128E-03 0.581E-05 -.525E-04
-.207E+02 -.211E+02 0.392E+02 0.223E+02 0.218E+02 -.422E+02 -.121E+01 -.645E+00 0.281E+01 -.477E-04 -.701E-04 -.345E-04
-.335E+02 -.280E+02 -.219E+02 0.354E+02 0.292E+02 0.244E+02 -.179E+01 -.103E+01 -.238E+01 0.731E-04 -.176E-04 0.684E-04
0.612E+02 -.846E+02 0.335E+02 -.657E+02 0.913E+02 -.369E+02 0.431E+01 -.652E+01 0.333E+01 -.208E-03 0.247E-03 -.122E-03
-----------------------------------------------------------------------------------------------
0.259E+02 -.287E+02 -.805E+01 -.426E-13 0.711E-13 -.639E-13 -.259E+02 0.287E+02 0.807E+01 -.272E-02 0.287E-03 0.144E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66236 2.39948 4.88122 -0.043166 0.016355 0.020303
5.25560 4.90863 4.07848 0.041449 -0.455582 -0.081449
3.14807 3.53724 6.80753 -0.009539 0.185841 0.013622
3.32761 6.01185 5.75539 0.101852 -0.091703 0.156063
3.27538 2.28394 5.75020 -0.033222 -0.069028 0.027655
5.86631 3.41774 4.40760 -0.269228 0.255585 -0.058032
2.74846 5.11692 7.01192 -0.119430 -0.198001 0.257433
5.35471 6.54930 4.02268 -0.025239 0.148630 -0.257881
3.31399 1.02757 6.55710 0.036573 0.098161 -0.093870
2.10061 2.29282 4.82634 0.086786 0.001274 0.004473
6.45171 2.80347 3.18725 0.030049 0.077228 -0.024902
6.86256 3.53843 5.50538 0.059782 0.001141 0.033032
1.27161 5.27360 7.03981 -0.135539 -0.015998 0.097406
3.40530 5.57336 8.26091 -0.026714 -0.062468 0.098321
4.08776 7.35126 3.97902 0.072621 -0.190016 -0.080915
5.95350 6.85652 2.70398 0.337111 0.089981 -0.168328
6.20015 7.03612 5.13821 0.078188 0.097593 0.108005
2.81517 6.74692 5.39756 -0.182334 0.111005 -0.050935
-----------------------------------------------------------------------------------
total drift: -0.005589 0.006430 0.015287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1338024510 eV
energy without entropy= -90.1489648408 energy(sigma->0) = -90.13885658
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.231 2.979 0.004 4.215
3 1.236 2.974 0.005 4.215
4 1.244 2.964 0.010 4.218
5 0.671 0.953 0.305 1.930
6 0.669 0.952 0.305 1.926
7 0.675 0.968 0.304 1.947
8 0.683 0.972 0.211 1.867
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.342
User time (sec): 162.474
System time (sec): 0.868
Elapsed time (sec): 163.462
Maximum memory used (kb): 891280.
Average memory used (kb): N/A
Minor page faults: 191507
Major page faults: 0
Voluntary context switches: 2262