iterations/neb0_image06_iter33_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:00:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.226 0.482- 5 1.64 6 1.64
2 0.541 0.469 0.399- 6 1.64 8 1.66
3 0.333 0.366 0.666- 7 1.62 5 1.63
4 0.363 0.600 0.557- 7 1.65 8 1.75
5 0.332 0.233 0.572- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.596 0.320 0.439- 12 1.49 11 1.49 2 1.64 1 1.64
7 0.292 0.522 0.684- 14 1.48 13 1.50 3 1.62 4 1.65
8 0.495 0.622 0.445- 17 1.49 16 1.53 2 1.66 4 1.75
9 0.329 0.113 0.659- 5 1.48
10 0.216 0.235 0.479- 5 1.49
11 0.664 0.248 0.328- 6 1.49
12 0.692 0.332 0.552- 6 1.49
13 0.143 0.523 0.700- 7 1.50
14 0.340 0.560 0.819- 7 1.48
15 0.355 0.793 0.421-
16 0.521 0.683 0.306- 8 1.53
17 0.594 0.684 0.537- 8 1.49
18 0.334 0.746 0.486-
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)
0.468862910 0.226248200 0.481862900
0.541371410 0.469053230 0.399163190
0.332547870 0.365897030 0.665587680
0.363028230 0.599842370 0.557157000
0.332313580 0.232625170 0.571988000
0.596373240 0.320203280 0.439040680
0.291578770 0.521889950 0.683925050
0.495395010 0.622128620 0.444572290
0.329283310 0.112625550 0.658804900
0.216097400 0.235417180 0.479281170
0.664379410 0.247509360 0.328288610
0.692068070 0.331862960 0.552496370
0.142916520 0.522986190 0.699838130
0.340279060 0.559736250 0.818908950
0.354648340 0.792710540 0.420596610
0.520631250 0.682695540 0.305969180
0.593922770 0.683563470 0.537365170
0.334388990 0.745523060 0.486212110
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)
0.46886291 0.22624820 0.48186290
0.54137141 0.46905323 0.39916319
0.33254787 0.36589703 0.66558768
0.36302823 0.59984237 0.55715700
0.33231358 0.23262517 0.57198800
0.59637324 0.32020328 0.43904068
0.29157877 0.52188995 0.68392505
0.49539501 0.62212862 0.44457229
0.32928331 0.11262555 0.65880490
0.21609740 0.23541718 0.47928117
0.66437941 0.24750936 0.32828861
0.69206807 0.33186296 0.55249637
0.14291652 0.52298619 0.69983813
0.34027906 0.55973625 0.81890895
0.35464834 0.79271054 0.42059661
0.52063125 0.68269554 0.30596918
0.59392277 0.68356347 0.53736517
0.33438899 0.74552306 0.48621211
position of ions in cartesian coordinates (Angst):
4.68862910 2.26248200 4.81862900
5.41371410 4.69053230 3.99163190
3.32547870 3.65897030 6.65587680
3.63028230 5.99842370 5.57157000
3.32313580 2.32625170 5.71988000
5.96373240 3.20203280 4.39040680
2.91578770 5.21889950 6.83925050
4.95395010 6.22128620 4.44572290
3.29283310 1.12625550 6.58804900
2.16097400 2.35417180 4.79281170
6.64379410 2.47509360 3.28288610
6.92068070 3.31862960 5.52496370
1.42916520 5.22986190 6.99838130
3.40279060 5.59736250 8.18908950
3.54648340 7.92710540 4.20596610
5.20631250 6.82695540 3.05969180
5.93922770 6.83563470 5.37365170
3.34388990 7.45523060 4.86212110
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3734835E+03 (-0.1430561E+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 = 1135.12272762
-Hartree energ DENC = -2927.33471110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50538090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00235609
eigenvalues EBANDS = -267.53231171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.48354762 eV
energy without entropy = 373.48590371 energy(sigma->0) = 373.48433298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3691171E+03 (-0.3560941E+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 = 1135.12272762
-Hartree energ DENC = -2927.33471110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50538090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00945675
eigenvalues EBANDS = -636.66121201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.36646016 eV
energy without entropy = 4.35700341 energy(sigma->0) = 4.36330791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9963199E+02 (-0.9929858E+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 = 1135.12272762
-Hartree energ DENC = -2927.33471110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50538090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01678345
eigenvalues EBANDS = -736.30052576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26552689 eV
energy without entropy = -95.28231034 energy(sigma->0) = -95.27112137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4300992E+01 (-0.4288933E+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 = 1135.12272762
-Hartree energ DENC = -2927.33471110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50538090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01907017
eigenvalues EBANDS = -740.60380403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.56651844 eV
energy without entropy = -99.58558861 energy(sigma->0) = -99.57287516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8438973E-01 (-0.8436634E-01)
number of electron 50.0000074 magnetization
augmentation part 2.7011427 magnetization
Broyden mixing:
rms(total) = 0.22479E+01 rms(broyden)= 0.22470E+01
rms(prec ) = 0.27534E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -2927.33471110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50538090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01868064
eigenvalues EBANDS = -740.68780423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65090817 eV
energy without entropy = -99.66958881 energy(sigma->0) = -99.65713505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8624998E+01 (-0.3072871E+01)
number of electron 50.0000062 magnetization
augmentation part 2.1306476 magnetization
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.12992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
1.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3029.42636431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18425577
PAW double counting = 3124.95053539 -3063.31681300
entropy T*S EENTRO = 0.02630294
eigenvalues EBANDS = -635.20170565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02591004 eV
energy without entropy = -91.05221297 energy(sigma->0) = -91.03467768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8405433E+00 (-0.1669912E+00)
number of electron 50.0000062 magnetization
augmentation part 2.0447609 magnetization
Broyden mixing:
rms(total) = 0.47587E+00 rms(broyden)= 0.47579E+00
rms(prec ) = 0.58049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
1.1074 1.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3055.51609049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24925211
PAW double counting = 4771.03764511 -4709.51594395
entropy T*S EENTRO = 0.03167540
eigenvalues EBANDS = -610.22978375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18536675 eV
energy without entropy = -90.21704215 energy(sigma->0) = -90.19592521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3727559E+00 (-0.5252196E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0609031 magnetization
Broyden mixing:
rms(total) = 0.16934E+00 rms(broyden)= 0.16933E+00
rms(prec ) = 0.22982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
2.1532 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3071.70999715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50621771
PAW double counting = 5508.31749634 -5446.80036146
entropy T*S EENTRO = 0.02750747
eigenvalues EBANDS = -594.91135257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81261084 eV
energy without entropy = -89.84011831 energy(sigma->0) = -89.82178000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8802429E-01 (-0.1344009E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0646055 magnetization
Broyden mixing:
rms(total) = 0.46106E-01 rms(broyden)= 0.46081E-01
rms(prec ) = 0.89303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
2.3033 1.1010 1.1010 1.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3087.47616004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46485053
PAW double counting = 5792.21524219 -5730.74681374
entropy T*S EENTRO = 0.02532738
eigenvalues EBANDS = -579.96491170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72458655 eV
energy without entropy = -89.74991393 energy(sigma->0) = -89.73302901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.9140778E-02 (-0.2466880E-02)
number of electron 50.0000061 magnetization
augmentation part 2.0577904 magnetization
Broyden mixing:
rms(total) = 0.28753E-01 rms(broyden)= 0.28745E-01
rms(prec ) = 0.59293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
2.2786 2.2786 0.9507 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3094.34455236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74250077
PAW double counting = 5809.43158925 -5747.97586335
entropy T*S EENTRO = 0.02661283
eigenvalues EBANDS = -573.35361172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71544578 eV
energy without entropy = -89.74205860 energy(sigma->0) = -89.72431672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2872361E-02 (-0.1679841E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0610623 magnetization
Broyden mixing:
rms(total) = 0.20101E-01 rms(broyden)= 0.20083E-01
rms(prec ) = 0.38586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
2.2634 2.2634 1.0106 1.0106 1.0531 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3098.53776432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80836714
PAW double counting = 5759.58473351 -5698.09834233
entropy T*S EENTRO = 0.02806885
eigenvalues EBANDS = -569.26125981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71831814 eV
energy without entropy = -89.74638699 energy(sigma->0) = -89.72767442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.8335674E-03 (-0.3314732E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0577132 magnetization
Broyden mixing:
rms(total) = 0.11665E-01 rms(broyden)= 0.11660E-01
rms(prec ) = 0.27805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
2.6203 2.5860 0.9264 1.1424 1.1424 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3100.14301919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86517177
PAW double counting = 5766.74873422 -5705.26591851
entropy T*S EENTRO = 0.02741798
eigenvalues EBANDS = -567.70941679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71915170 eV
energy without entropy = -89.74656968 energy(sigma->0) = -89.72829103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3786966E-02 (-0.4153896E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0609660 magnetization
Broyden mixing:
rms(total) = 0.10882E-01 rms(broyden)= 0.10877E-01
rms(prec ) = 0.18679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
3.1379 2.5849 1.8033 1.0970 1.0970 0.8878 0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3102.00613193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87030254
PAW double counting = 5739.50898466 -5678.00599927
entropy T*S EENTRO = 0.02712856
eigenvalues EBANDS = -565.87510204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72293867 eV
energy without entropy = -89.75006723 energy(sigma->0) = -89.73198152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3004751E-02 (-0.7195587E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0601094 magnetization
Broyden mixing:
rms(total) = 0.61848E-02 rms(broyden)= 0.61843E-02
rms(prec ) = 0.10765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6883
4.2093 2.5066 2.2050 1.0467 1.0467 1.1249 1.1249 1.0395 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3103.53169181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90113626
PAW double counting = 5745.17498803 -5683.67194818
entropy T*S EENTRO = 0.02721481
eigenvalues EBANDS = -564.38352133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72594342 eV
energy without entropy = -89.75315823 energy(sigma->0) = -89.73501502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3250105E-02 (-0.1207954E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0579212 magnetization
Broyden mixing:
rms(total) = 0.44003E-02 rms(broyden)= 0.43956E-02
rms(prec ) = 0.67772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8435
5.6075 2.7349 2.1933 1.7874 1.0297 1.0297 0.9348 0.9348 1.0913 1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3104.42759636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91833639
PAW double counting = 5755.62199680 -5694.12464872
entropy T*S EENTRO = 0.02750680
eigenvalues EBANDS = -563.50266726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72919353 eV
energy without entropy = -89.75670033 energy(sigma->0) = -89.73836246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2041114E-02 (-0.3889578E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0590962 magnetization
Broyden mixing:
rms(total) = 0.22741E-02 rms(broyden)= 0.22727E-02
rms(prec ) = 0.34469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
5.8566 2.6978 2.4473 1.6009 1.0342 1.0342 1.0334 1.0334 0.9928 0.9928
0.8137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3104.33811518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89897120
PAW double counting = 5751.25057594 -5689.75107804
entropy T*S EENTRO = 0.02743363
eigenvalues EBANDS = -563.57690100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73123464 eV
energy without entropy = -89.75866826 energy(sigma->0) = -89.74037918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4809668E-03 (-0.6594339E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0589582 magnetization
Broyden mixing:
rms(total) = 0.13350E-02 rms(broyden)= 0.13346E-02
rms(prec ) = 0.22983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8334
6.4402 2.8602 2.0535 2.0535 1.0556 1.0556 1.2054 1.2054 0.9233 0.9611
1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3104.43065497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90344518
PAW double counting = 5753.05604813 -5691.55743515
entropy T*S EENTRO = 0.02737684
eigenvalues EBANDS = -563.48837445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73171561 eV
energy without entropy = -89.75909245 energy(sigma->0) = -89.74084122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.7577882E-03 (-0.1273573E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0591980 magnetization
Broyden mixing:
rms(total) = 0.13098E-02 rms(broyden)= 0.13087E-02
rms(prec ) = 0.18459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8598
7.0522 3.2674 2.5413 2.0575 1.3349 1.0449 1.0449 1.0941 1.0941 0.8823
0.8823 0.9405 0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3104.33330985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89684269
PAW double counting = 5750.73305169 -5689.23344085
entropy T*S EENTRO = 0.02735028
eigenvalues EBANDS = -563.58084616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73247339 eV
energy without entropy = -89.75982367 energy(sigma->0) = -89.74159015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1744140E-03 (-0.1301345E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0591777 magnetization
Broyden mixing:
rms(total) = 0.10273E-02 rms(broyden)= 0.10272E-02
rms(prec ) = 0.13654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
7.2591 3.4732 2.4066 2.4066 1.6134 1.1193 1.1193 1.0435 1.0435 1.0841
1.0841 0.8900 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3104.37072605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89861933
PAW double counting = 5751.88640093 -5690.38733458
entropy T*S EENTRO = 0.02737865
eigenvalues EBANDS = -563.54486491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73264781 eV
energy without entropy = -89.76002646 energy(sigma->0) = -89.74177403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.1213322E-03 (-0.4274778E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0591134 magnetization
Broyden mixing:
rms(total) = 0.72158E-03 rms(broyden)= 0.72053E-03
rms(prec ) = 0.93335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9260
7.5309 4.2889 2.6953 2.3389 1.7455 1.0555 1.0555 1.0419 1.0419 1.0716
1.0716 1.0395 1.0395 0.9909 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3104.36226414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89807072
PAW double counting = 5751.30296030 -5689.80384182
entropy T*S EENTRO = 0.02740382
eigenvalues EBANDS = -563.55297684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73276914 eV
energy without entropy = -89.76017296 energy(sigma->0) = -89.74190375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4614117E-04 (-0.5967806E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0591087 magnetization
Broyden mixing:
rms(total) = 0.53440E-03 rms(broyden)= 0.53436E-03
rms(prec ) = 0.67727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
7.7538 4.3998 2.6152 2.4292 1.6683 1.6683 1.0298 1.0298 1.0492 1.0492
1.0848 1.0848 0.9816 0.9816 0.9313 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3104.35310991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89797842
PAW double counting = 5751.61891910 -5690.11983910
entropy T*S EENTRO = 0.02740800
eigenvalues EBANDS = -563.56205061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73281528 eV
energy without entropy = -89.76022328 energy(sigma->0) = -89.74195128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2108045E-04 (-0.8412527E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0590780 magnetization
Broyden mixing:
rms(total) = 0.26307E-03 rms(broyden)= 0.26245E-03
rms(prec ) = 0.34470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
7.7467 4.6461 2.7247 2.4785 1.7258 1.0484 1.0484 1.4147 1.0572 1.0572
1.1415 1.1415 0.9711 0.9711 0.9592 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3104.35515073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89809290
PAW double counting = 5751.79869464 -5690.29964759
entropy T*S EENTRO = 0.02742101
eigenvalues EBANDS = -563.56012541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73283636 eV
energy without entropy = -89.76025737 energy(sigma->0) = -89.74197670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.1125043E-04 (-0.2334858E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0590857 magnetization
Broyden mixing:
rms(total) = 0.21614E-03 rms(broyden)= 0.21607E-03
rms(prec ) = 0.27742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8784
7.8312 4.9046 2.7764 2.6149 1.9733 1.0244 1.0244 1.3549 1.0744 1.0744
1.1320 1.1320 1.1253 1.1253 0.9449 0.9449 0.9392 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3104.35319040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89803461
PAW double counting = 5751.66835640 -5690.16920241
entropy T*S EENTRO = 0.02740514
eigenvalues EBANDS = -563.56212978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73284761 eV
energy without entropy = -89.76025275 energy(sigma->0) = -89.74198266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.4908205E-05 (-0.1187381E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0590857 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.12272762
-Hartree energ DENC = -3104.35465958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89815623
PAW double counting = 5751.65863901 -5690.15948716
entropy T*S EENTRO = 0.02739800
eigenvalues EBANDS = -563.56077784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73285252 eV
energy without entropy = -89.76025052 energy(sigma->0) = -89.74198519
--------------------------------------------------------------------------------------------------------
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 -79.5528 2 -79.6384 3 -79.5579 4 -79.7408 5 -92.9474
6 -93.0407 7 -93.1516 8 -93.6845 9 -39.5447 10 -39.5300
11 -39.6682 12 -39.5717 13 -39.7049 14 -39.5961 15 -40.1997
16 -39.7795 17 -39.6497 18 -40.9751
E-fermi : -5.6557 XC(G=0): -2.5815 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2666 2.00000
2 -23.7417 2.00000
3 -23.6625 2.00000
4 -23.1234 2.00000
5 -14.3613 2.00000
6 -13.1059 2.00000
7 -13.0644 2.00000
8 -11.2399 2.00000
9 -10.6044 2.00000
10 -10.0874 2.00000
11 -9.5459 2.00000
12 -9.2374 2.00000
13 -9.1762 2.00000
14 -8.9293 2.00000
15 -8.3962 2.00000
16 -8.3572 2.00000
17 -8.0117 2.00000
18 -7.3903 2.00000
19 -7.3755 2.00000
20 -7.0806 2.00000
21 -6.8126 2.00000
22 -6.3660 2.00001
23 -6.0858 2.00954
24 -5.9402 2.06184
25 -5.7976 1.92648
26 -0.3788 -0.00000
27 0.1300 0.00000
28 0.4239 0.00000
29 0.6463 0.00000
30 0.6951 0.00000
31 1.0973 0.00000
32 1.4001 0.00000
33 1.5473 0.00000
34 1.5740 0.00000
35 1.6953 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2670 2.00000
2 -23.7422 2.00000
3 -23.6630 2.00000
4 -23.1240 2.00000
5 -14.3615 2.00000
6 -13.1062 2.00000
7 -13.0647 2.00000
8 -11.2404 2.00000
9 -10.6044 2.00000
10 -10.0868 2.00000
11 -9.5473 2.00000
12 -9.2378 2.00000
13 -9.1771 2.00000
14 -8.9293 2.00000
15 -8.3963 2.00000
16 -8.3584 2.00000
17 -8.0121 2.00000
18 -7.3909 2.00000
19 -7.3766 2.00000
20 -7.0821 2.00000
21 -6.8140 2.00000
22 -6.3668 2.00001
23 -6.0834 2.00995
24 -5.9397 2.06203
25 -5.8041 1.94731
26 -0.3456 -0.00000
27 0.2390 0.00000
28 0.4613 0.00000
29 0.6108 0.00000
30 0.6496 0.00000
31 1.0312 0.00000
32 1.1673 0.00000
33 1.5274 0.00000
34 1.5652 0.00000
35 1.7322 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2669 2.00000
2 -23.7422 2.00000
3 -23.6632 2.00000
4 -23.1239 2.00000
5 -14.3603 2.00000
6 -13.1097 2.00000
7 -13.0647 2.00000
8 -11.2339 2.00000
9 -10.5989 2.00000
10 -10.0971 2.00000
11 -9.5529 2.00000
12 -9.2357 2.00000
13 -9.1857 2.00000
14 -8.9313 2.00000
15 -8.3945 2.00000
16 -8.3385 2.00000
17 -8.0217 2.00000
18 -7.3825 2.00000
19 -7.3675 2.00000
20 -7.0816 2.00000
21 -6.8131 2.00000
22 -6.3757 2.00000
23 -6.0857 2.00955
24 -5.9582 2.05419
25 -5.7934 1.91158
26 -0.3077 0.00000
27 0.1748 0.00000
28 0.3741 0.00000
29 0.6019 0.00000
30 0.9961 0.00000
31 1.0747 0.00000
32 1.2025 0.00000
33 1.3390 0.00000
34 1.5250 0.00000
35 1.6801 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2670 2.00000
2 -23.7423 2.00000
3 -23.6631 2.00000
4 -23.1238 2.00000
5 -14.3615 2.00000
6 -13.1061 2.00000
7 -13.0646 2.00000
8 -11.2404 2.00000
9 -10.6046 2.00000
10 -10.0877 2.00000
11 -9.5462 2.00000
12 -9.2389 2.00000
13 -9.1768 2.00000
14 -8.9297 2.00000
15 -8.3959 2.00000
16 -8.3573 2.00000
17 -8.0131 2.00000
18 -7.3911 2.00000
19 -7.3765 2.00000
20 -7.0815 2.00000
21 -6.8117 2.00000
22 -6.3670 2.00001
23 -6.0878 2.00919
24 -5.9402 2.06185
25 -5.7999 1.93399
26 -0.3460 -0.00000
27 0.1914 0.00000
28 0.4365 0.00000
29 0.6135 0.00000
30 0.7830 0.00000
31 0.8748 0.00000
32 1.2708 0.00000
33 1.4396 0.00000
34 1.6587 0.00000
35 1.7985 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2670 2.00000
2 -23.7421 2.00000
3 -23.6631 2.00000
4 -23.1238 2.00000
5 -14.3602 2.00000
6 -13.1099 2.00000
7 -13.0647 2.00000
8 -11.2340 2.00000
9 -10.5982 2.00000
10 -10.0962 2.00000
11 -9.5540 2.00000
12 -9.2356 2.00000
13 -9.1860 2.00000
14 -8.9309 2.00000
15 -8.3941 2.00000
16 -8.3390 2.00000
17 -8.0215 2.00000
18 -7.3825 2.00000
19 -7.3674 2.00000
20 -7.0824 2.00000
21 -6.8138 2.00000
22 -6.3753 2.00000
23 -6.0831 2.01002
24 -5.9563 2.05501
25 -5.7992 1.93186
26 -0.2821 0.00000
27 0.2889 0.00000
28 0.4504 0.00000
29 0.6255 0.00000
30 0.8585 0.00000
31 0.9334 0.00000
32 1.1942 0.00000
33 1.3407 0.00000
34 1.4588 0.00000
35 1.5993 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2668 2.00000
2 -23.7423 2.00000
3 -23.6632 2.00000
4 -23.1238 2.00000
5 -14.3603 2.00000
6 -13.1097 2.00000
7 -13.0646 2.00000
8 -11.2339 2.00000
9 -10.5986 2.00000
10 -10.0971 2.00000
11 -9.5528 2.00000
12 -9.2368 2.00000
13 -9.1856 2.00000
14 -8.9313 2.00000
15 -8.3933 2.00000
16 -8.3382 2.00000
17 -8.0225 2.00000
18 -7.3823 2.00000
19 -7.3676 2.00000
20 -7.0817 2.00000
21 -6.8115 2.00000
22 -6.3756 2.00000
23 -6.0871 2.00931
24 -5.9573 2.05457
25 -5.7949 1.91713
26 -0.2939 0.00000
27 0.2069 0.00000
28 0.4969 0.00000
29 0.6322 0.00000
30 0.9255 0.00000
31 0.9811 0.00000
32 1.0931 0.00000
33 1.3767 0.00000
34 1.4748 0.00000
35 1.5616 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2670 2.00000
2 -23.7422 2.00000
3 -23.6630 2.00000
4 -23.1238 2.00000
5 -14.3615 2.00000
6 -13.1062 2.00000
7 -13.0647 2.00000
8 -11.2405 2.00000
9 -10.6040 2.00000
10 -10.0868 2.00000
11 -9.5472 2.00000
12 -9.2389 2.00000
13 -9.1772 2.00000
14 -8.9291 2.00000
15 -8.3953 2.00000
16 -8.3580 2.00000
17 -8.0131 2.00000
18 -7.3911 2.00000
19 -7.3766 2.00000
20 -7.0820 2.00000
21 -6.8125 2.00000
22 -6.3668 2.00001
23 -6.0848 2.00971
24 -5.9386 2.06243
25 -5.8058 1.95253
26 -0.3412 -0.00000
27 0.2717 0.00000
28 0.5201 0.00000
29 0.6074 0.00000
30 0.8049 0.00000
31 0.9413 0.00000
32 1.2412 0.00000
33 1.3958 0.00000
34 1.4151 0.00000
35 1.6226 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2665 2.00000
2 -23.7419 2.00000
3 -23.6628 2.00000
4 -23.1234 2.00000
5 -14.3601 2.00000
6 -13.1096 2.00000
7 -13.0645 2.00000
8 -11.2335 2.00000
9 -10.5977 2.00000
10 -10.0959 2.00000
11 -9.5536 2.00000
12 -9.2366 2.00000
13 -9.1856 2.00000
14 -8.9304 2.00000
15 -8.3926 2.00000
16 -8.3385 2.00000
17 -8.0220 2.00000
18 -7.3819 2.00000
19 -7.3670 2.00000
20 -7.0816 2.00000
21 -6.8118 2.00000
22 -6.3749 2.00000
23 -6.0841 2.00984
24 -5.9547 2.05572
25 -5.8000 1.93434
26 -0.2897 0.00000
27 0.3193 0.00000
28 0.5474 0.00000
29 0.6264 0.00000
30 0.8948 0.00000
31 1.0336 0.00000
32 1.2200 0.00000
33 1.2312 0.00000
34 1.4297 0.00000
35 1.6169 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
13.656 -16.731 -0.047 -0.023 0.005 0.059 0.029 -0.006
-16.731 20.528 0.060 0.029 -0.006 -0.076 -0.037 0.007
-0.047 0.060 -10.223 0.012 -0.038 12.624 -0.016 0.051
-0.023 0.029 0.012 -10.226 0.061 -0.016 12.627 -0.081
0.005 -0.006 -0.038 0.061 -10.313 0.051 -0.081 12.744
0.059 -0.076 12.624 -0.016 0.051 -15.506 0.021 -0.068
0.029 -0.037 -0.016 12.627 -0.081 0.021 -15.511 0.109
-0.006 0.007 0.051 -0.081 12.744 -0.068 0.109 -15.668
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.167 0.079 -0.017 0.067 0.032 -0.007
0.576 0.142 0.153 0.074 -0.014 0.031 0.015 -0.003
0.167 0.153 2.282 -0.023 0.075 0.286 -0.016 0.052
0.079 0.074 -0.023 2.292 -0.126 -0.016 0.290 -0.084
-0.017 -0.014 0.075 -0.126 2.456 0.052 -0.084 0.408
0.067 0.031 0.286 -0.016 0.052 0.041 -0.005 0.015
0.032 0.015 -0.016 0.290 -0.084 -0.005 0.043 -0.023
-0.007 -0.003 0.052 -0.084 0.408 0.015 -0.023 0.076
------------------------ 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 11.06946 1282.18174 -158.13063 -80.56449 -48.41938 -749.06748
Hartree 749.56973 1711.92865 642.85578 -53.86655 -36.37121 -490.08128
E(xc) -204.46698 -203.65238 -204.63285 -0.19549 -0.24435 -0.63856
Local -1340.79558 -3551.17269 -1072.74941 131.23965 82.85700 1218.43650
n-local 13.41119 13.24645 16.40829 1.04370 1.67365 -1.33563
augment 7.79178 7.13940 7.69749 0.00727 -0.22469 0.85565
Kinetic 751.83719 734.37729 754.78569 1.11685 0.62660 25.51022
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0501646 1.5815183 -6.2325794 -1.2190659 -0.1023928 3.6794353
in kB -6.4890819 2.5338728 -9.9856975 -1.9531597 -0.1640515 5.8951079
external PRESSURE = -4.6469689 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.203E+03 0.703E+02 0.397E+02 -.222E+03 -.797E+02 -.177E+01 0.191E+02 0.936E+01 -.809E-04 0.496E-04 0.326E-03
-.100E+03 -.398E+02 0.169E+03 0.983E+02 0.415E+02 -.186E+03 0.196E+01 -.155E+01 0.174E+02 0.182E-03 0.499E-04 -.328E-03
0.595E+02 0.701E+02 -.181E+03 -.511E+02 -.748E+02 0.196E+03 -.830E+01 0.400E+01 -.148E+02 -.737E-05 -.124E-03 0.469E-03
0.795E+02 -.148E+03 -.136E+02 -.841E+02 0.157E+03 0.834E+01 0.488E+01 -.978E+01 0.485E+01 0.366E-04 -.151E-03 0.382E-03
0.121E+03 0.146E+03 -.152E+02 -.124E+03 -.148E+03 0.150E+02 0.222E+01 0.160E+01 0.115E+00 -.244E-03 0.513E-03 0.699E-03
-.177E+03 0.692E+02 0.441E+02 0.180E+03 -.705E+02 -.427E+02 -.287E+01 0.109E+01 -.113E+01 0.912E-04 0.651E-03 -.213E-03
0.115E+03 -.901E+02 -.140E+03 -.117E+03 0.875E+02 0.145E+03 0.146E+01 0.227E+01 -.424E+01 -.141E-03 -.108E-02 0.614E-03
-.549E+02 -.152E+03 0.665E+02 0.657E+02 0.153E+03 -.672E+02 -.103E+02 -.147E+01 0.134E+01 0.691E-03 -.344E-03 -.543E-03
0.111E+02 0.423E+02 -.290E+02 -.112E+02 -.450E+02 0.309E+02 0.588E-01 0.261E+01 -.188E+01 -.322E-04 0.118E-04 0.351E-04
0.466E+02 0.156E+02 0.270E+02 -.491E+02 -.155E+02 -.290E+02 0.246E+01 -.446E-01 0.198E+01 -.399E-04 0.107E-04 0.535E-04
-.332E+02 0.251E+02 0.365E+02 0.346E+02 -.264E+02 -.390E+02 -.147E+01 0.162E+01 0.232E+01 0.667E-04 -.203E-04 -.630E-04
-.465E+02 0.580E+01 -.287E+02 0.485E+02 -.550E+01 0.311E+02 -.203E+01 -.224E+00 -.238E+01 0.552E-04 0.250E-04 0.406E-04
0.505E+02 -.925E+01 -.170E+02 -.536E+02 0.960E+01 0.169E+02 0.308E+01 0.865E-01 -.483E+00 -.227E-04 -.791E-04 0.699E-04
-.367E+01 -.187E+02 -.506E+02 0.500E+01 0.198E+02 0.534E+02 -.978E+00 -.715E+00 -.295E+01 -.118E-04 -.659E-04 0.294E-04
0.957E+01 -.367E+02 0.292E+02 -.928E+01 0.389E+02 -.314E+02 -.729E+00 -.243E+01 0.313E+01 0.248E-04 0.101E-03 -.130E-04
-.121E+02 -.290E+02 0.433E+02 0.119E+02 0.301E+02 -.453E+02 -.685E+00 -.105E+01 0.264E+01 0.545E-04 0.156E-04 -.327E-04
-.407E+02 -.320E+02 -.207E+02 0.429E+02 0.334E+02 0.226E+02 -.210E+01 -.129E+01 -.200E+01 0.613E-04 0.230E-04 -.120E-04
0.266E+02 -.367E+02 0.120E+01 -.278E+02 0.364E+02 0.532E+00 0.136E+01 0.207E+01 -.328E+01 -.291E-05 0.271E-03 -.105E-03
-----------------------------------------------------------------------------------------------
0.138E+02 -.159E+02 -.998E+01 0.142E-13 0.142E-13 -.112E-12 -.138E+02 0.159E+02 0.997E+01 0.680E-03 -.144E-03 0.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68863 2.26248 4.81863 0.146284 -0.160738 -0.050813
5.41371 4.69053 3.99163 -0.001376 0.097585 0.067104
3.32548 3.65897 6.65588 0.077536 -0.700546 0.262070
3.63028 5.99842 5.57157 0.309814 -0.354071 -0.446221
3.32314 2.32625 5.71988 -0.120104 -0.258002 -0.073818
5.96373 3.20203 4.39041 0.000289 -0.254565 0.213639
2.91579 5.21890 6.83925 0.199917 -0.331872 0.171529
4.95395 6.22129 4.44572 0.432696 -0.749583 0.636357
3.29283 1.12626 6.58805 -0.003709 -0.062591 0.063353
2.16097 2.35417 4.79281 -0.084722 0.008968 -0.031074
6.64379 2.47509 3.28289 -0.107102 0.272643 -0.163815
6.92068 3.31863 5.52496 0.009694 0.067437 0.106863
1.42917 5.22986 6.99838 -0.010384 0.432356 -0.625603
3.40279 5.59736 8.18909 0.351323 0.387222 -0.124893
3.54648 7.92711 4.20597 -0.440957 -0.244161 0.945893
5.20631 6.82696 3.05969 -0.938311 0.037162 0.654324
5.93923 6.83563 5.37365 0.052792 0.114383 -0.050109
3.34389 7.45523 4.86212 0.126318 1.698373 -1.554786
-----------------------------------------------------------------------------------
total drift: 0.003581 0.031982 -0.002581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7328525211 eV
energy without entropy= -89.7602505221 energy(sigma->0) = -89.74198519
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.975 0.005 4.219
2 1.236 2.971 0.005 4.212
3 1.235 2.994 0.005 4.234
4 1.237 2.951 0.004 4.192
5 0.673 0.970 0.317 1.961
6 0.672 0.963 0.310 1.944
7 0.670 0.959 0.312 1.941
8 0.663 0.879 0.262 1.804
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.145 0.001 0.000 0.145
17 0.152 0.001 0.000 0.153
18 0.139 0.002 0.000 0.140
--------------------------------------------------
tot 9.12 15.67 1.22 26.02
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.687
User time (sec): 163.739
System time (sec): 0.948
Elapsed time (sec): 165.262
Maximum memory used (kb): 891812.
Average memory used (kb): N/A
Minor page faults: 192853
Major page faults: 0
Voluntary context switches: 5349