iterations/neb0_image05_iter5_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 20:41:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.230 0.483- 6 1.61 5 1.65
2 0.562 0.463 0.381- 8 1.62 6 1.70
3 0.332 0.360 0.665- 5 1.58 7 1.72
4 0.324 0.629 0.578- 7 1.78
5 0.331 0.233 0.572- 9 1.47 10 1.48 3 1.58 1 1.65
6 0.603 0.309 0.440- 11 1.48 12 1.48 1 1.61 2 1.70
7 0.275 0.517 0.707- 14 1.45 13 1.46 3 1.72 4 1.78
8 0.516 0.616 0.413- 17 1.44 16 1.53 2 1.62
9 0.330 0.116 0.662- 5 1.47
10 0.216 0.235 0.480- 5 1.48
11 0.667 0.237 0.328- 6 1.48
12 0.695 0.328 0.555- 6 1.48
13 0.129 0.509 0.707- 7 1.46
14 0.344 0.551 0.830- 7 1.45
15 0.354 0.792 0.376-
16 0.555 0.693 0.287- 8 1.53
17 0.585 0.678 0.523- 8 1.44
18 0.322 0.776 0.544-
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)
0.470298870 0.230350150 0.483446770
0.562099370 0.463365670 0.381048300
0.332053840 0.360305220 0.665217540
0.323802870 0.628528200 0.577864640
0.331314040 0.232925750 0.572355970
0.603263560 0.309364750 0.439869670
0.274928360 0.516667900 0.707449210
0.515821050 0.615637430 0.412942820
0.330208030 0.116104170 0.662305040
0.215928990 0.235100860 0.479717170
0.666919650 0.237348050 0.327664500
0.694634380 0.327958820 0.554954770
0.129398570 0.508706940 0.706532300
0.343981540 0.551276770 0.830054990
0.353526210 0.791516660 0.375984950
0.554539520 0.693222800 0.286796420
0.584921610 0.678174810 0.522739760
0.322445680 0.775963000 0.544113160
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)
0.47029887 0.23035015 0.48344677
0.56209937 0.46336567 0.38104830
0.33205384 0.36030522 0.66521754
0.32380287 0.62852820 0.57786464
0.33131404 0.23292575 0.57235597
0.60326356 0.30936475 0.43986967
0.27492836 0.51666790 0.70744921
0.51582105 0.61563743 0.41294282
0.33020803 0.11610417 0.66230504
0.21592899 0.23510086 0.47971717
0.66691965 0.23734805 0.32766450
0.69463438 0.32795882 0.55495477
0.12939857 0.50870694 0.70653230
0.34398154 0.55127677 0.83005499
0.35352621 0.79151666 0.37598495
0.55453952 0.69322280 0.28679642
0.58492161 0.67817481 0.52273976
0.32244568 0.77596300 0.54411316
position of ions in cartesian coordinates (Angst):
4.70298870 2.30350150 4.83446770
5.62099370 4.63365670 3.81048300
3.32053840 3.60305220 6.65217540
3.23802870 6.28528200 5.77864640
3.31314040 2.32925750 5.72355970
6.03263560 3.09364750 4.39869670
2.74928360 5.16667900 7.07449210
5.15821050 6.15637430 4.12942820
3.30208030 1.16104170 6.62305040
2.15928990 2.35100860 4.79717170
6.66919650 2.37348050 3.27664500
6.94634380 3.27958820 5.54954770
1.29398570 5.08706940 7.06532300
3.43981540 5.51276770 8.30054990
3.53526210 7.91516660 3.75984950
5.54539520 6.93222800 2.86796420
5.84921610 6.78174810 5.22739760
3.22445680 7.75963000 5.44113160
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3610348E+03 (-0.1418042E+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 = 895.12140648
-Hartree energ DENC = -2707.86595602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82921867
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02279982
eigenvalues EBANDS = -257.75185679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.03483051 eV
energy without entropy = 361.05763033 energy(sigma->0) = 361.04243045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3534203E+03 (-0.3401888E+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 = 895.12140648
-Hartree energ DENC = -2707.86595602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82921867
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00316249
eigenvalues EBANDS = -611.19808148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.61456813 eV
energy without entropy = 7.61140564 energy(sigma->0) = 7.61351397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9769014E+02 (-0.9696108E+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 = 895.12140648
-Hartree energ DENC = -2707.86595602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82921867
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01309698
eigenvalues EBANDS = -708.89815850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07557440 eV
energy without entropy = -90.08867138 energy(sigma->0) = -90.07994006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4642069E+01 (-0.4621016E+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 = 895.12140648
-Hartree energ DENC = -2707.86595602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82921867
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160624
eigenvalues EBANDS = -713.53873705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.71764369 eV
energy without entropy = -94.72924993 energy(sigma->0) = -94.72151244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1015216E+00 (-0.1014806E+00)
number of electron 50.0000022 magnetization
augmentation part 2.6301770 magnetization
Broyden mixing:
rms(total) = 0.21809E+01 rms(broyden)= 0.21800E+01
rms(prec ) = 0.27082E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2707.86595602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82921867
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160677
eigenvalues EBANDS = -713.64025914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.81916525 eV
energy without entropy = -94.83077202 energy(sigma->0) = -94.82303417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8387202E+01 (-0.3188310E+01)
number of electron 50.0000014 magnetization
augmentation part 1.9766610 magnetization
Broyden mixing:
rms(total) = 0.11533E+01 rms(broyden)= 0.11527E+01
rms(prec ) = 0.12918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
1.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2808.33210057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.33358309
PAW double counting = 3003.30007595 -2941.57353474
entropy T*S EENTRO = 0.01167152
eigenvalues EBANDS = -609.92821628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.43196335 eV
energy without entropy = -86.44363487 energy(sigma->0) = -86.43585386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7805391E+00 (-0.2384915E+00)
number of electron 50.0000012 magnetization
augmentation part 1.9636475 magnetization
Broyden mixing:
rms(total) = 0.50179E+00 rms(broyden)= 0.50171E+00
rms(prec ) = 0.61473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
0.9479 1.5044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2821.13531972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59331373
PAW double counting = 4292.02304494 -4230.24420094
entropy T*S EENTRO = 0.01169709
eigenvalues EBANDS = -597.65651705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.65142428 eV
energy without entropy = -85.66312136 energy(sigma->0) = -85.65532331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3966724E+00 (-0.6986548E-01)
number of electron 50.0000013 magnetization
augmentation part 1.9549781 magnetization
Broyden mixing:
rms(total) = 0.18198E+00 rms(broyden)= 0.18196E+00
rms(prec ) = 0.24053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
1.9788 0.9337 1.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2839.33656062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.97010865
PAW double counting = 5072.44926910 -5010.70170671
entropy T*S EENTRO = 0.01170253
eigenvalues EBANDS = -580.40412252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.25475190 eV
energy without entropy = -85.26645443 energy(sigma->0) = -85.25865274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7153641E-01 (-0.1690476E-01)
number of electron 50.0000014 magnetization
augmentation part 1.9641801 magnetization
Broyden mixing:
rms(total) = 0.63090E-01 rms(broyden)= 0.63066E-01
rms(prec ) = 0.10649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
2.3005 0.9088 1.2535 1.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2851.35202840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73490651
PAW double counting = 5319.90420734 -5258.17425677
entropy T*S EENTRO = 0.01171097
eigenvalues EBANDS = -569.06431282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.18321549 eV
energy without entropy = -85.19492646 energy(sigma->0) = -85.18711915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1495404E-01 (-0.5777965E-02)
number of electron 50.0000013 magnetization
augmentation part 1.9574209 magnetization
Broyden mixing:
rms(total) = 0.37119E-01 rms(broyden)= 0.37094E-01
rms(prec ) = 0.67167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
2.2618 1.5365 0.8652 0.9746 0.9746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2859.65017021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12605381
PAW double counting = 5373.69412353 -5311.99013734
entropy T*S EENTRO = 0.01172171
eigenvalues EBANDS = -561.11641063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.16826145 eV
energy without entropy = -85.17998316 energy(sigma->0) = -85.17216869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1916469E-04 (-0.1269229E-02)
number of electron 50.0000014 magnetization
augmentation part 1.9534601 magnetization
Broyden mixing:
rms(total) = 0.20823E-01 rms(broyden)= 0.20811E-01
rms(prec ) = 0.46599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
2.4847 2.2674 0.8727 0.8727 1.0568 1.0568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2861.21009060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14013176
PAW double counting = 5347.95741906 -5286.24083461
entropy T*S EENTRO = 0.01171933
eigenvalues EBANDS = -559.58318323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.16828062 eV
energy without entropy = -85.17999994 energy(sigma->0) = -85.17218706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.2732446E-02 (-0.9541447E-03)
number of electron 50.0000014 magnetization
augmentation part 1.9593939 magnetization
Broyden mixing:
rms(total) = 0.15152E-01 rms(broyden)= 0.15144E-01
rms(prec ) = 0.29325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
2.4446 2.4446 0.9773 0.9824 0.9824 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2864.51899632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21482219
PAW double counting = 5315.29688092 -5253.55930989
entropy T*S EENTRO = 0.01171956
eigenvalues EBANDS = -556.37268720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.17101306 eV
energy without entropy = -85.18273262 energy(sigma->0) = -85.17491958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 767
total energy-change (2. order) :-0.2960184E-02 (-0.1404905E-03)
number of electron 50.0000014 magnetization
augmentation part 1.9569350 magnetization
Broyden mixing:
rms(total) = 0.81988E-02 rms(broyden)= 0.81972E-02
rms(prec ) = 0.19212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
3.1530 2.5036 1.8625 0.9844 0.9844 1.0688 0.8807 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2866.00502905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24900472
PAW double counting = 5312.09058249 -5250.35208257
entropy T*S EENTRO = 0.01172037
eigenvalues EBANDS = -554.92472688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.17397325 eV
energy without entropy = -85.18569361 energy(sigma->0) = -85.17788003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.4166656E-02 (-0.2363157E-03)
number of electron 50.0000014 magnetization
augmentation part 1.9562412 magnetization
Broyden mixing:
rms(total) = 0.69526E-02 rms(broyden)= 0.69481E-02
rms(prec ) = 0.11383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
3.5348 2.5699 1.9054 1.0464 1.0464 0.8864 0.8864 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2867.94890665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28356896
PAW double counting = 5311.62460094 -5249.87822087
entropy T*S EENTRO = 0.01172079
eigenvalues EBANDS = -553.02746077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.17813990 eV
energy without entropy = -85.18986070 energy(sigma->0) = -85.18204683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1417821E-02 (-0.3495350E-04)
number of electron 50.0000014 magnetization
augmentation part 1.9566052 magnetization
Broyden mixing:
rms(total) = 0.33287E-02 rms(broyden)= 0.33278E-02
rms(prec ) = 0.65254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
4.5977 2.5776 2.2586 1.1887 1.1887 1.0228 1.0228 0.9158 0.8590 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2868.29101858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28297627
PAW double counting = 5308.52536431 -5246.77909117
entropy T*S EENTRO = 0.01172076
eigenvalues EBANDS = -552.68606699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.17955772 eV
energy without entropy = -85.19127848 energy(sigma->0) = -85.18346464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2052691E-02 (-0.4803565E-04)
number of electron 50.0000014 magnetization
augmentation part 1.9568476 magnetization
Broyden mixing:
rms(total) = 0.28132E-02 rms(broyden)= 0.28106E-02
rms(prec ) = 0.44912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
5.6126 2.7062 2.2943 1.6317 1.0295 1.0295 0.9206 0.8831 0.8831 0.9935
0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2868.60525885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28392415
PAW double counting = 5311.30836910 -5249.56320389
entropy T*S EENTRO = 0.01172076
eigenvalues EBANDS = -552.37371935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.18161041 eV
energy without entropy = -85.19333117 energy(sigma->0) = -85.18551733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9260105E-03 (-0.7567948E-05)
number of electron 50.0000014 magnetization
augmentation part 1.9570204 magnetization
Broyden mixing:
rms(total) = 0.14323E-02 rms(broyden)= 0.14321E-02
rms(prec ) = 0.24924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
6.4093 2.6358 2.6358 1.9962 1.1170 1.1170 1.0296 1.0296 1.1573 0.8706
0.8706 0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2868.61784779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27889893
PAW double counting = 5310.49018012 -5248.74457883
entropy T*S EENTRO = 0.01172064
eigenvalues EBANDS = -552.35746718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.18253643 eV
energy without entropy = -85.19425707 energy(sigma->0) = -85.18644331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.8112230E-03 (-0.1643051E-04)
number of electron 50.0000014 magnetization
augmentation part 1.9569426 magnetization
Broyden mixing:
rms(total) = 0.14680E-02 rms(broyden)= 0.14664E-02
rms(prec ) = 0.20337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8029
6.8413 3.0881 2.3744 2.1541 1.3087 1.0664 1.0664 0.9833 0.9833 0.9292
0.9292 0.8564 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2868.63870028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27728149
PAW double counting = 5311.59599778 -5249.85052617
entropy T*S EENTRO = 0.01172067
eigenvalues EBANDS = -552.33567881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.18334765 eV
energy without entropy = -85.19506831 energy(sigma->0) = -85.18725454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1783722E-03 (-0.1480827E-05)
number of electron 50.0000014 magnetization
augmentation part 1.9568721 magnetization
Broyden mixing:
rms(total) = 0.85650E-03 rms(broyden)= 0.85644E-03
rms(prec ) = 0.11993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8707
7.2202 3.3982 2.4064 2.4064 1.6569 1.1607 1.1607 1.0117 1.0117 0.8730
0.8730 1.0614 1.0614 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2868.62403168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27636940
PAW double counting = 5311.72482521 -5249.97957602
entropy T*S EENTRO = 0.01172068
eigenvalues EBANDS = -552.34939130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.18352602 eV
energy without entropy = -85.19524670 energy(sigma->0) = -85.18743291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.1643093E-03 (-0.6832411E-05)
number of electron 50.0000014 magnetization
augmentation part 1.9567874 magnetization
Broyden mixing:
rms(total) = 0.95704E-03 rms(broyden)= 0.95583E-03
rms(prec ) = 0.12419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8279
7.2706 3.7287 2.4056 2.4056 1.6720 1.0862 1.0862 1.0233 1.0233 1.0287
1.0287 0.8714 0.8714 1.0053 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2868.61722475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27624818
PAW double counting = 5311.72349769 -5249.97826319
entropy T*S EENTRO = 0.01172070
eigenvalues EBANDS = -552.35622663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.18369033 eV
energy without entropy = -85.19541103 energy(sigma->0) = -85.18759723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1367712E-04 (-0.8684051E-06)
number of electron 50.0000014 magnetization
augmentation part 1.9568525 magnetization
Broyden mixing:
rms(total) = 0.33312E-03 rms(broyden)= 0.33300E-03
rms(prec ) = 0.45491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8555
7.6082 4.1281 2.6362 2.2089 1.9469 1.0986 1.0986 1.2190 1.0772 1.0772
1.0509 1.0509 0.8713 0.8713 0.8727 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2868.61181959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27595241
PAW double counting = 5311.77827585 -5250.03291718
entropy T*S EENTRO = 0.01172069
eigenvalues EBANDS = -552.36147387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.18370401 eV
energy without entropy = -85.19542470 energy(sigma->0) = -85.18761090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.2795059E-04 (-0.9478876E-06)
number of electron 50.0000014 magnetization
augmentation part 1.9568696 magnetization
Broyden mixing:
rms(total) = 0.17328E-03 rms(broyden)= 0.17271E-03
rms(prec ) = 0.23265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
7.6769 4.5605 2.7301 2.4184 1.8389 1.5829 1.0427 1.0427 1.0549 1.0549
1.0226 1.0226 0.8704 0.8704 0.9239 0.9239 0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2868.60975289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27603742
PAW double counting = 5311.80342335 -5250.05809390
entropy T*S EENTRO = 0.01172070
eigenvalues EBANDS = -552.36362430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.18373196 eV
energy without entropy = -85.19545265 energy(sigma->0) = -85.18763886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1287745E-04 (-0.2880723E-06)
number of electron 50.0000014 magnetization
augmentation part 1.9568744 magnetization
Broyden mixing:
rms(total) = 0.24412E-03 rms(broyden)= 0.24404E-03
rms(prec ) = 0.31617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8790
7.7852 4.9745 2.8001 2.5259 1.9396 1.9396 1.0604 1.0604 1.1132 1.1132
1.0367 1.0367 1.1130 0.8740 0.8740 0.9023 0.9023 0.7715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2868.60921657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27600641
PAW double counting = 5311.57304105 -5249.82769483
entropy T*S EENTRO = 0.01172069
eigenvalues EBANDS = -552.36415926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.18374483 eV
energy without entropy = -85.19546552 energy(sigma->0) = -85.18765173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.3915688E-05 (-0.6481730E-07)
number of electron 50.0000014 magnetization
augmentation part 1.9568744 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.12140648
-Hartree energ DENC = -2868.61042459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27606418
PAW double counting = 5311.46331742 -5249.71800583
entropy T*S EENTRO = 0.01172068
eigenvalues EBANDS = -552.36297830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.18374875 eV
energy without entropy = -85.19546943 energy(sigma->0) = -85.18765564
--------------------------------------------------------------------------------------------------------
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 -79.8275 2 -80.2779 3 -79.6897 4 -78.8200 5 -92.9552
6 -93.4196 7 -93.2563 8 -93.9415 9 -39.5746 10 -39.6205
11 -39.9757 12 -39.9652 13 -40.0790 14 -40.1320 15 -38.4122
16 -39.7568 17 -40.2928 18 -40.8558
E-fermi : -4.4599 XC(G=0): -2.6892 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4158 2.00000
2 -24.0042 2.00000
3 -23.5231 2.00000
4 -21.5262 2.00000
5 -14.2451 2.00000
6 -13.3624 2.00000
7 -12.4161 2.00000
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10 -9.6533 2.00000
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13 -9.0826 2.00000
14 -8.6266 2.00000
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16 -8.2016 2.00000
17 -7.9802 2.00000
18 -7.4027 2.00000
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20 -6.9603 2.00000
21 -6.6477 2.00000
22 -6.4596 2.00000
23 -6.0861 2.00000
24 -5.4556 2.00000
25 -4.6178 1.97474
26 -2.2326 -0.00000
27 -0.9995 -0.00000
28 0.0600 -0.00000
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31 0.6011 -0.00000
32 0.9645 0.00000
33 1.2774 0.00000
34 1.4578 0.00000
35 1.6293 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4162 2.00000
2 -24.0047 2.00000
3 -23.5236 2.00000
4 -21.5267 2.00000
5 -14.2454 2.00000
6 -13.3626 2.00000
7 -12.4166 2.00000
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17 -7.9818 2.00000
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20 -6.9616 2.00000
21 -6.6485 2.00000
22 -6.4562 2.00000
23 -6.0896 2.00000
24 -5.4576 2.00000
25 -4.6186 1.97689
26 -2.2304 -0.00000
27 -1.0022 -0.00000
28 0.2015 -0.00000
29 0.4721 -0.00000
30 0.5918 -0.00000
31 0.6184 -0.00000
32 0.8733 0.00000
33 1.0099 0.00000
34 1.4234 0.00000
35 1.5537 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4163 2.00000
2 -24.0046 2.00000
3 -23.5236 2.00000
4 -21.5267 2.00000
5 -14.2449 2.00000
6 -13.3623 2.00000
7 -12.4181 2.00000
8 -10.6559 2.00000
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10 -9.6445 2.00000
11 -9.5339 2.00000
12 -9.2340 2.00000
13 -9.0723 2.00000
14 -8.6408 2.00000
15 -8.5673 2.00000
16 -8.2094 2.00000
17 -7.9799 2.00000
18 -7.4010 2.00000
19 -7.1085 2.00000
20 -6.9399 2.00000
21 -6.6489 2.00000
22 -6.4612 2.00000
23 -6.0714 2.00000
24 -5.4571 2.00000
25 -4.6398 2.02271
26 -2.2313 -0.00000
27 -1.0527 -0.00000
28 0.1079 -0.00000
29 0.3998 -0.00000
30 0.5105 -0.00000
31 0.9100 0.00000
32 1.0001 0.00000
33 1.1456 0.00000
34 1.2442 0.00000
35 1.5192 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4163 2.00000
2 -24.0047 2.00000
3 -23.5235 2.00000
4 -21.5267 2.00000
5 -14.2454 2.00000
6 -13.3626 2.00000
7 -12.4165 2.00000
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9 -10.4169 2.00000
10 -9.6540 2.00000
11 -9.5321 2.00000
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14 -8.6266 2.00000
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22 -6.4599 2.00000
23 -6.0871 2.00000
24 -5.4576 2.00000
25 -4.6187 1.97701
26 -2.2332 -0.00000
27 -1.0038 -0.00000
28 0.2153 -0.00000
29 0.4045 -0.00000
30 0.5262 -0.00000
31 0.7665 -0.00000
32 0.8272 -0.00000
33 1.1335 0.00000
34 1.3413 0.00000
35 1.5418 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4163 2.00000
2 -24.0047 2.00000
3 -23.5235 2.00000
4 -21.5267 2.00000
5 -14.2449 2.00000
6 -13.3623 2.00000
7 -12.4183 2.00000
8 -10.6543 2.00000
9 -10.4208 2.00000
10 -9.6454 2.00000
11 -9.5354 2.00000
12 -9.2335 2.00000
13 -9.0722 2.00000
14 -8.6395 2.00000
15 -8.5670 2.00000
16 -8.2093 2.00000
17 -7.9808 2.00000
18 -7.4009 2.00000
19 -7.1105 2.00000
20 -6.9404 2.00000
21 -6.6489 2.00000
22 -6.4569 2.00000
23 -6.0744 2.00000
24 -5.4581 2.00000
25 -4.6401 2.02329
26 -2.2293 -0.00000
27 -1.0528 -0.00000
28 0.2307 -0.00000
29 0.4522 -0.00000
30 0.6123 -0.00000
31 0.8257 -0.00000
32 0.9122 0.00000
33 1.0630 0.00000
34 1.3394 0.00000
35 1.3801 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4162 2.00000
2 -24.0046 2.00000
3 -23.5236 2.00000
4 -21.5267 2.00000
5 -14.2449 2.00000
6 -13.3621 2.00000
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14 -8.6405 2.00000
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16 -8.2117 2.00000
17 -7.9794 2.00000
18 -7.4018 2.00000
19 -7.1068 2.00000
20 -6.9406 2.00000
21 -6.6483 2.00000
22 -6.4608 2.00000
23 -6.0714 2.00000
24 -5.4583 2.00000
25 -4.6403 2.02348
26 -2.2317 -0.00000
27 -1.0572 -0.00000
28 0.2278 -0.00000
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31 0.8696 0.00000
32 0.9180 0.00000
33 1.1588 0.00000
34 1.2151 0.00000
35 1.3863 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4162 2.00000
2 -24.0046 2.00000
3 -23.5236 2.00000
4 -21.5267 2.00000
5 -14.2454 2.00000
6 -13.3626 2.00000
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9 -10.4170 2.00000
10 -9.6547 2.00000
11 -9.5336 2.00000
12 -9.2316 2.00000
13 -9.0831 2.00000
14 -8.6256 2.00000
15 -8.5537 2.00000
16 -8.2045 2.00000
17 -7.9814 2.00000
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20 -6.9621 2.00000
21 -6.6480 2.00000
22 -6.4557 2.00000
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24 -5.4587 2.00000
25 -4.6191 1.97814
26 -2.2307 -0.00000
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28 0.2868 -0.00000
29 0.4457 -0.00000
30 0.5981 -0.00000
31 0.7763 -0.00000
32 0.9639 0.00000
33 1.0939 0.00000
34 1.1796 0.00000
35 1.3801 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4158 2.00000
2 -24.0043 2.00000
3 -23.5232 2.00000
4 -21.5263 2.00000
5 -14.2448 2.00000
6 -13.3620 2.00000
7 -12.4182 2.00000
8 -10.6538 2.00000
9 -10.4205 2.00000
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11 -9.5350 2.00000
12 -9.2326 2.00000
13 -9.0719 2.00000
14 -8.6389 2.00000
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16 -8.2114 2.00000
17 -7.9800 2.00000
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20 -6.9406 2.00000
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25 -4.6404 2.02374
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31 0.8828 0.00000
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33 1.1231 0.00000
34 1.2503 0.00000
35 1.3668 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
13.701 -16.789 -0.042 -0.019 -0.005 0.053 0.023 0.006
-16.789 20.603 0.053 0.024 0.006 -0.067 -0.030 -0.008
-0.042 0.053 -10.272 0.014 -0.039 12.692 -0.018 0.052
-0.019 0.024 0.014 -10.275 0.062 -0.018 12.697 -0.083
-0.005 0.006 -0.039 0.062 -10.378 0.052 -0.083 12.833
0.053 -0.067 12.692 -0.018 0.052 -15.601 0.025 -0.070
0.023 -0.030 -0.018 12.697 -0.083 0.025 -15.608 0.112
0.006 -0.008 0.052 -0.083 12.833 -0.070 0.112 -15.792
total augmentation occupancy for first ion, spin component: 1
3.038 0.588 0.152 0.062 0.021 0.061 0.026 0.008
0.588 0.144 0.134 0.059 0.014 0.027 0.012 0.003
0.152 0.134 2.275 -0.023 0.079 0.280 -0.017 0.052
0.062 0.059 -0.023 2.307 -0.129 -0.017 0.291 -0.085
0.021 0.014 0.079 -0.129 2.492 0.052 -0.086 0.424
0.061 0.027 0.280 -0.017 0.052 0.039 -0.005 0.015
0.026 0.012 -0.017 0.291 -0.086 -0.005 0.043 -0.024
0.008 0.003 0.052 -0.085 0.424 0.015 -0.024 0.080
------------------------ 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 -41.80930 1131.62887 -194.70027 -90.00931 -27.60063 -642.36408
Hartree 708.83130 1554.89888 604.88539 -58.24004 -36.43672 -450.22820
E(xc) -201.89175 -200.92858 -202.01630 -0.26315 -0.28982 -0.65889
Local -1248.15116 -3237.47121 -1002.89287 143.46842 67.30162 1076.11941
n-local 16.49729 19.97043 21.18414 1.09743 3.07149 2.22917
augment 7.30300 5.37294 7.04452 0.37085 -0.29498 0.64445
Kinetic 747.04808 708.28738 752.13302 6.58986 -1.25107 17.64187
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6394794 -10.7082459 -6.8293194 3.0140493 4.4998949 3.3837243
in kB -7.4332686 -17.1565089 -10.9417808 4.8290414 7.2096295 5.4213264
external PRESSURE = -11.8438528 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
-----------------------------------------------------------------------------------------------
-.276E+02 0.180E+03 0.633E+02 0.256E+02 -.197E+03 -.708E+02 0.155E+01 0.167E+02 0.763E+01 0.123E-03 0.398E-03 0.373E-03
-.877E+02 -.389E+02 0.147E+03 0.923E+02 0.344E+02 -.165E+03 -.496E+01 0.382E+01 0.189E+02 0.139E-03 0.858E-04 -.171E-03
0.422E+02 0.345E+02 -.158E+03 -.326E+02 -.320E+02 0.173E+03 -.102E+02 0.739E+00 -.130E+02 -.143E-03 0.175E-04 0.580E-04
0.632E+02 -.137E+03 0.715E+01 -.594E+02 0.144E+03 -.245E+02 -.353E+01 -.697E+01 0.177E+02 0.187E-03 0.256E-03 0.217E-03
0.116E+03 0.145E+03 0.540E+00 -.119E+03 -.146E+03 0.145E+01 0.335E+01 -.874E+00 -.290E+01 -.628E-03 -.192E-03 0.421E-03
-.168E+03 0.611E+02 0.308E+02 0.170E+03 -.644E+02 -.295E+02 -.256E+01 0.417E+01 -.172E+01 0.526E-03 0.666E-03 -.251E-03
0.893E+02 -.583E+02 -.130E+03 -.915E+02 0.604E+02 0.133E+03 0.371E+01 -.194E+01 -.587E+01 -.357E-05 0.105E-03 0.949E-04
0.414E+01 -.136E+03 0.407E+02 0.937E+01 0.141E+03 -.420E+02 -.141E+02 -.234E+01 0.591E+00 0.155E-03 -.253E-03 -.548E-04
0.100E+02 0.421E+02 -.293E+02 -.100E+02 -.450E+02 0.313E+02 0.266E-01 0.254E+01 -.203E+01 -.553E-04 -.593E-04 0.257E-04
0.453E+02 0.144E+02 0.275E+02 -.479E+02 -.145E+02 -.297E+02 0.251E+01 -.490E-01 0.200E+01 -.360E-04 -.460E-04 0.628E-04
-.316E+02 0.267E+02 0.358E+02 0.331E+02 -.283E+02 -.384E+02 -.140E+01 0.162E+01 0.249E+01 0.288E-04 0.119E-05 -.254E-04
-.436E+02 0.383E+01 -.302E+02 0.457E+02 -.338E+01 0.328E+02 -.198E+01 -.384E+00 -.251E+01 0.244E-04 0.373E-04 0.156E-04
0.497E+02 -.475E+01 -.138E+02 -.535E+02 0.461E+01 0.139E+02 0.334E+01 0.182E+00 0.125E+00 0.141E-05 -.374E-05 0.251E-04
-.990E+01 -.161E+02 -.473E+02 0.117E+02 0.171E+02 0.508E+02 -.171E+01 -.836E+00 -.284E+01 0.964E-05 0.349E-04 -.151E-05
0.107E+02 -.201E+02 0.223E+02 -.107E+02 0.198E+02 -.211E+02 0.185E+00 -.296E+00 0.515E+00 0.394E-04 0.372E-04 0.144E-04
-.134E+02 -.283E+02 0.356E+02 0.138E+02 0.293E+02 -.376E+02 -.725E+00 -.158E+01 0.235E+01 0.885E-05 0.887E-05 -.521E-05
-.319E+02 -.304E+02 -.224E+02 0.339E+02 0.321E+02 0.259E+02 -.161E+01 -.159E+01 -.262E+01 -.635E-05 0.474E-05 0.431E-06
0.112E+02 -.500E+02 0.176E+01 -.109E+02 0.480E+02 -.284E+01 0.906E-01 -.859E+00 -.920E-01 0.269E-04 0.509E-04 0.377E-04
-----------------------------------------------------------------------------------------------
0.279E+02 -.121E+02 -.187E+02 -.604E-13 -.568E-13 0.107E-13 -.279E+02 0.121E+02 0.187E+02 0.398E-03 0.115E-02 0.837E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70299 2.30350 4.83447 -0.512470 -0.462402 0.059172
5.62099 4.63366 3.81048 -0.456778 -0.727044 0.471988
3.32054 3.60305 6.65218 -0.523837 3.276609 1.651588
3.23803 6.28528 5.77865 0.236860 0.322709 0.363294
3.31314 2.32926 5.72356 0.090047 -1.355473 -0.907557
6.03264 3.09365 4.39870 0.093296 0.886919 -0.394695
2.74928 5.16668 7.07449 1.509814 0.129004 -3.012589
5.15821 6.15637 4.12943 -0.547290 2.039394 -0.695135
3.30208 1.16104 6.62305 0.019078 -0.326684 -0.025648
2.15929 2.35101 4.79717 -0.102344 -0.065151 -0.169695
6.66920 2.37348 3.27664 0.061320 0.028458 -0.088722
6.94634 3.27959 5.54955 0.090025 0.060351 0.087095
1.29399 5.08707 7.06532 -0.541816 0.046337 0.282856
3.43982 5.51277 8.30055 0.088553 0.129017 0.699261
3.53526 7.91517 3.75985 0.186763 -0.656978 1.729527
5.54540 6.93223 2.86796 -0.361501 -0.614462 0.317714
5.84922 6.78175 5.22740 0.350208 0.095393 0.803498
3.22446 7.75963 5.44113 0.320072 -2.805997 -1.171953
-----------------------------------------------------------------------------------
total drift: -0.003397 -0.003662 -0.013300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -85.1837487504 eV
energy without entropy= -85.1954694333 energy(sigma->0) = -85.18765564
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.989 0.005 4.229
2 1.240 2.947 0.005 4.192
3 1.236 2.979 0.005 4.219
4 1.274 2.753 0.003 4.030
5 0.678 0.993 0.339 2.010
6 0.675 0.955 0.300 1.930
7 0.680 0.902 0.231 1.813
8 0.690 0.853 0.197 1.740
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.155 0.001 0.000 0.156
15 0.111 0.000 0.000 0.111
16 0.144 0.001 0.000 0.145
17 0.155 0.001 0.000 0.156
18 0.082 0.001 0.000 0.083
--------------------------------------------------
tot 9.12 15.38 1.09 25.58
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 163.928
User time (sec): 163.096
System time (sec): 0.832
Elapsed time (sec): 164.061
Maximum memory used (kb): 896976.
Average memory used (kb): N/A
Minor page faults: 138630
Major page faults: 0
Voluntary context switches: 2707