./iterations/neb0_image03_iter203_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:57:53
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 0.458 0.264 0.492- 6 1.64 5 1.64
2 0.531 0.494 0.371- 6 1.64 8 1.65
3 0.307 0.350 0.700- 5 1.64 7 1.65
4 0.321 0.612 0.625- 18 0.97 7 1.65
5 0.324 0.237 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.431- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.260 0.504 0.734- 14 1.48 13 1.50 3 1.65 4 1.65
8 0.561 0.656 0.363- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.240 0.491- 5 1.49
11 0.641 0.270 0.320- 6 1.49
12 0.683 0.375 0.538- 6 1.49
13 0.111 0.513 0.733- 7 1.50
14 0.318 0.537 0.867- 7 1.48
15 0.434 0.725 0.326- 8 1.49
16 0.663 0.682 0.256- 8 1.49
17 0.611 0.708 0.494- 8 1.49
18 0.259 0.649 0.560- 4 0.97
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)
0.458316150 0.263998870 0.492234390
0.530907520 0.493905530 0.370784240
0.306799450 0.350332290 0.699677210
0.320847400 0.611638860 0.624704000
0.324342400 0.236916680 0.582156920
0.582752350 0.350622590 0.430831910
0.259882590 0.504245520 0.733971200
0.561401920 0.656127710 0.362893920
0.339432200 0.105360070 0.649162810
0.206350320 0.239673630 0.491168170
0.640661560 0.270251220 0.319909920
0.683278170 0.375485200 0.538334670
0.110517040 0.513104000 0.732729150
0.317943000 0.536823010 0.866682680
0.434361230 0.724913990 0.326068910
0.662564650 0.682010020 0.256299860
0.610689470 0.708319130 0.493639100
0.259038800 0.648789740 0.559808700
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)
0.45831615 0.26399887 0.49223439
0.53090752 0.49390553 0.37078424
0.30679945 0.35033229 0.69967721
0.32084740 0.61163886 0.62470400
0.32434240 0.23691668 0.58215692
0.58275235 0.35062259 0.43083191
0.25988259 0.50424552 0.73397120
0.56140192 0.65612771 0.36289392
0.33943220 0.10536007 0.64916281
0.20635032 0.23967363 0.49116817
0.64066156 0.27025122 0.31990992
0.68327817 0.37548520 0.53833467
0.11051704 0.51310400 0.73272915
0.31794300 0.53682301 0.86668268
0.43436123 0.72491399 0.32606891
0.66256465 0.68201002 0.25629986
0.61068947 0.70831913 0.49363910
0.25903880 0.64878974 0.55980870
position of ions in cartesian coordinates (Angst):
4.58316150 2.63998870 4.92234390
5.30907520 4.93905530 3.70784240
3.06799450 3.50332290 6.99677210
3.20847400 6.11638860 6.24704000
3.24342400 2.36916680 5.82156920
5.82752350 3.50622590 4.30831910
2.59882590 5.04245520 7.33971200
5.61401920 6.56127710 3.62893920
3.39432200 1.05360070 6.49162810
2.06350320 2.39673630 4.91168170
6.40661560 2.70251220 3.19909920
6.83278170 3.75485200 5.38334670
1.10517040 5.13104000 7.32729150
3.17943000 5.36823010 8.66682680
4.34361230 7.24913990 3.26068910
6.62564650 6.82010020 2.56299860
6.10689470 7.08319130 4.93639100
2.59038800 6.48789740 5.59808700
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3642120E+03 (-0.1432591E+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 = 869.75203311
-Hartree energ DENC = -2663.94164613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82226401
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00113115
eigenvalues EBANDS = -274.14660083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.21199930 eV
energy without entropy = 364.21086815 energy(sigma->0) = 364.21162225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3642272E+03 (-0.3542185E+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 = 869.75203311
-Hartree energ DENC = -2663.94164613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82226401
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00192103
eigenvalues EBANDS = -638.37459881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.01520880 eV
energy without entropy = -0.01712983 energy(sigma->0) = -0.01584914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9606367E+02 (-0.9575416E+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 = 869.75203311
-Hartree energ DENC = -2663.94164613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82226401
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02423455
eigenvalues EBANDS = -734.46058322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07887969 eV
energy without entropy = -96.10311424 energy(sigma->0) = -96.08695788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4212454E+01 (-0.4200801E+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 = 869.75203311
-Hartree energ DENC = -2663.94164613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82226401
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02830640
eigenvalues EBANDS = -738.67710952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29133414 eV
energy without entropy = -100.31964054 energy(sigma->0) = -100.30076961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8336844E-01 (-0.8333126E-01)
number of electron 50.0000096 magnetization
augmentation part 2.6730201 magnetization
Broyden mixing:
rms(total) = 0.22260E+01 rms(broyden)= 0.22250E+01
rms(prec ) = 0.27376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2663.94164613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82226401
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02802854
eigenvalues EBANDS = -738.76020011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37470259 eV
energy without entropy = -100.40273113 energy(sigma->0) = -100.38404543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8643851E+01 (-0.3101283E+01)
number of electron 50.0000084 magnetization
augmentation part 2.1115504 magnetization
Broyden mixing:
rms(total) = 0.11718E+01 rms(broyden)= 0.11714E+01
rms(prec ) = 0.13070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2767.48709374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58235912
PAW double counting = 3110.52729331 -3048.94442895
entropy T*S EENTRO = 0.02865282
eigenvalues EBANDS = -631.82481893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73085206 eV
energy without entropy = -91.75950488 energy(sigma->0) = -91.74040300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8451657E+00 (-0.1822012E+00)
number of electron 50.0000083 magnetization
augmentation part 2.0244643 magnetization
Broyden mixing:
rms(total) = 0.48357E+00 rms(broyden)= 0.48350E+00
rms(prec ) = 0.59223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1359 1.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2794.30979058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69636799
PAW double counting = 4746.74430314 -4685.27483694
entropy T*S EENTRO = 0.02777297
eigenvalues EBANDS = -606.15668723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88568634 eV
energy without entropy = -90.91345931 energy(sigma->0) = -90.89494399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3948510E+00 (-0.5597425E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0466446 magnetization
Broyden mixing:
rms(total) = 0.16941E+00 rms(broyden)= 0.16939E+00
rms(prec ) = 0.23406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.1844 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2809.75528319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94712537
PAW double counting = 5463.50631811 -5402.04180701
entropy T*S EENTRO = 0.02554172
eigenvalues EBANDS = -591.55991469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49083538 eV
energy without entropy = -90.51637711 energy(sigma->0) = -90.49934929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9574230E-01 (-0.1293644E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0503077 magnetization
Broyden mixing:
rms(total) = 0.44123E-01 rms(broyden)= 0.44101E-01
rms(prec ) = 0.90768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
2.3644 1.1139 1.1139 1.3689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2825.92395606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97332424
PAW double counting = 5763.78313464 -5702.37265347
entropy T*S EENTRO = 0.02391937
eigenvalues EBANDS = -576.26604612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39509309 eV
energy without entropy = -90.41901245 energy(sigma->0) = -90.40306621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7783285E-02 (-0.4540912E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0410020 magnetization
Broyden mixing:
rms(total) = 0.33778E-01 rms(broyden)= 0.33764E-01
rms(prec ) = 0.61196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.0863 2.0863 0.9380 1.1380 1.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2833.81284823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31076410
PAW double counting = 5801.08681315 -5739.69007930
entropy T*S EENTRO = 0.02319979
eigenvalues EBANDS = -568.69234362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38730980 eV
energy without entropy = -90.41050959 energy(sigma->0) = -90.39504307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3938046E-02 (-0.1021206E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0453547 magnetization
Broyden mixing:
rms(total) = 0.13072E-01 rms(broyden)= 0.13061E-01
rms(prec ) = 0.36405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
2.6100 2.1420 1.0440 1.0440 1.0956 1.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2835.38532624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27576209
PAW double counting = 5751.30026689 -5689.87009609
entropy T*S EENTRO = 0.02359669
eigenvalues EBANDS = -567.12263550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39124785 eV
energy without entropy = -90.41484454 energy(sigma->0) = -90.39911341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2328439E-02 (-0.4621135E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0443727 magnetization
Broyden mixing:
rms(total) = 0.11644E-01 rms(broyden)= 0.11642E-01
rms(prec ) = 0.24743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
2.8099 2.6897 0.9449 1.1931 1.1931 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2838.70063467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38888475
PAW double counting = 5757.63966555 -5696.20568016
entropy T*S EENTRO = 0.02292206
eigenvalues EBANDS = -563.92591811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39357629 eV
energy without entropy = -90.41649835 energy(sigma->0) = -90.40121697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4538479E-02 (-0.3109574E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0447538 magnetization
Broyden mixing:
rms(total) = 0.86036E-02 rms(broyden)= 0.85980E-02
rms(prec ) = 0.15196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6067
3.2342 2.4578 1.9514 0.9221 1.1131 1.1131 1.0309 1.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2840.15707157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38212345
PAW double counting = 5737.04360049 -5675.59671857
entropy T*S EENTRO = 0.02188208
eigenvalues EBANDS = -562.47911496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39811477 eV
energy without entropy = -90.41999685 energy(sigma->0) = -90.40540880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3268977E-02 (-0.9540243E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0435290 magnetization
Broyden mixing:
rms(total) = 0.53963E-02 rms(broyden)= 0.53948E-02
rms(prec ) = 0.93043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7449
4.4056 2.6021 2.1945 0.9268 1.1084 1.1636 1.1636 1.0696 1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2841.24063549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41494081
PAW double counting = 5748.19779103 -5686.75091517
entropy T*S EENTRO = 0.02158938
eigenvalues EBANDS = -561.43133860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40138374 eV
energy without entropy = -90.42297312 energy(sigma->0) = -90.40858020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2323652E-02 (-0.6203498E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0436372 magnetization
Broyden mixing:
rms(total) = 0.22913E-02 rms(broyden)= 0.22876E-02
rms(prec ) = 0.47845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8395
5.4616 2.7344 2.3326 1.4023 0.9258 1.1250 1.1477 1.1477 1.0590 1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2841.61494997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41257067
PAW double counting = 5743.43355984 -5681.98577720
entropy T*S EENTRO = 0.02156878
eigenvalues EBANDS = -561.05786382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40370740 eV
energy without entropy = -90.42527617 energy(sigma->0) = -90.41089699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1638427E-02 (-0.1734213E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0437387 magnetization
Broyden mixing:
rms(total) = 0.20959E-02 rms(broyden)= 0.20954E-02
rms(prec ) = 0.33792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8037
5.7685 2.7596 2.4158 1.0827 1.0827 1.3969 1.1659 1.1659 1.2036 0.9522
0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2841.65546354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40744968
PAW double counting = 5744.77808504 -5683.33074226
entropy T*S EENTRO = 0.02147459
eigenvalues EBANDS = -561.01333364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40534582 eV
energy without entropy = -90.42682042 energy(sigma->0) = -90.41250402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5304788E-03 (-0.7362279E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0436810 magnetization
Broyden mixing:
rms(total) = 0.12635E-02 rms(broyden)= 0.12628E-02
rms(prec ) = 0.21891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8482
6.2900 2.8562 2.3191 1.6624 1.0983 1.0983 1.2761 1.2761 1.1528 1.1528
0.9244 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2841.68949912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40646274
PAW double counting = 5745.06381494 -5683.61679802
entropy T*S EENTRO = 0.02132108
eigenvalues EBANDS = -560.97836221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40587630 eV
energy without entropy = -90.42719738 energy(sigma->0) = -90.41298333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.5928390E-03 (-0.1175432E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0436638 magnetization
Broyden mixing:
rms(total) = 0.12488E-02 rms(broyden)= 0.12477E-02
rms(prec ) = 0.17461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9085
6.9060 3.5949 2.5963 2.0727 1.1543 1.1543 0.9059 1.0632 1.0632 1.1074
1.1074 1.0424 1.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2841.66211266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40295088
PAW double counting = 5744.32636951 -5682.87935336
entropy T*S EENTRO = 0.02116004
eigenvalues EBANDS = -561.00266786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40646914 eV
energy without entropy = -90.42762918 energy(sigma->0) = -90.41352249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9201693E-04 (-0.1210502E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0436858 magnetization
Broyden mixing:
rms(total) = 0.80433E-03 rms(broyden)= 0.80428E-03
rms(prec ) = 0.11272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9102
7.1570 3.8850 2.6046 2.1075 1.1970 1.1970 1.0738 1.0738 1.2946 1.1648
1.1648 0.9649 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2841.66044056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40259364
PAW double counting = 5744.84182627 -5683.39479861
entropy T*S EENTRO = 0.02117683
eigenvalues EBANDS = -561.00410304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40656116 eV
energy without entropy = -90.42773799 energy(sigma->0) = -90.41362010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.8397159E-04 (-0.4553423E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0437550 magnetization
Broyden mixing:
rms(total) = 0.81618E-03 rms(broyden)= 0.81513E-03
rms(prec ) = 0.10955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9302
7.5645 4.2506 2.6525 2.3532 1.6557 1.0340 1.0340 1.0657 1.0657 1.1717
1.1717 1.0165 1.0165 0.9250 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2841.64467491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40188394
PAW double counting = 5744.67821936 -5683.23106123
entropy T*S EENTRO = 0.02119520
eigenvalues EBANDS = -561.01939180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40664513 eV
energy without entropy = -90.42784033 energy(sigma->0) = -90.41371020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.5612183E-04 (-0.8007837E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0437278 magnetization
Broyden mixing:
rms(total) = 0.38592E-03 rms(broyden)= 0.38581E-03
rms(prec ) = 0.53336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9595
7.7888 4.5618 2.7055 2.3698 2.1959 0.9855 0.9855 1.0815 1.0815 1.2035
1.2035 1.1743 1.1743 0.9526 0.9526 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2841.63803081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40171143
PAW double counting = 5744.49140538 -5683.04424550
entropy T*S EENTRO = 0.02113931
eigenvalues EBANDS = -561.02586537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40670125 eV
energy without entropy = -90.42784057 energy(sigma->0) = -90.41374769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2527711E-04 (-0.7766848E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0437343 magnetization
Broyden mixing:
rms(total) = 0.12467E-03 rms(broyden)= 0.12419E-03
rms(prec ) = 0.22155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9686
7.9590 4.9642 2.8646 2.3859 2.3859 1.0092 1.0092 1.0779 1.0779 1.3657
1.1698 1.1698 1.1941 0.9760 0.9760 0.9982 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2841.63615066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40187485
PAW double counting = 5744.62439895 -5683.17714701
entropy T*S EENTRO = 0.02110663
eigenvalues EBANDS = -561.02799360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40672653 eV
energy without entropy = -90.42783316 energy(sigma->0) = -90.41376207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.8478193E-05 (-0.3296973E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0437343 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.75203311
-Hartree energ DENC = -2841.63918034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40210342
PAW double counting = 5744.63979350 -5683.19262840
entropy T*S EENTRO = 0.02107396
eigenvalues EBANDS = -561.02508144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40673501 eV
energy without entropy = -90.42780896 energy(sigma->0) = -90.41375966
--------------------------------------------------------------------------------------------------------
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 -79.6668 2 -79.5980 3 -79.5766 4 -79.7044 5 -93.0651
6 -93.0542 7 -92.9594 8 -92.6816 9 -39.6212 10 -39.6037
11 -39.5670 12 -39.5993 13 -39.5782 14 -39.5479 15 -39.6659
16 -39.6121 17 -39.6163 18 -44.0638
E-fermi : -5.7549 XC(G=0): -2.6647 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2507 2.00000
2 -23.9868 2.00000
3 -23.6145 2.00000
4 -23.2967 2.00000
5 -14.0700 2.00000
6 -13.3126 2.00000
7 -12.5354 2.00000
8 -11.5409 2.00000
9 -10.4547 2.00000
10 -9.8826 2.00000
11 -9.4176 2.00000
12 -9.1651 2.00000
13 -8.9930 2.00000
14 -8.7537 2.00000
15 -8.2265 2.00000
16 -8.0667 2.00000
17 -7.8386 2.00000
18 -7.5668 2.00000
19 -7.2369 2.00000
20 -6.8512 2.00000
21 -6.6911 2.00000
22 -6.4086 2.00004
23 -6.3388 2.00029
24 -6.0926 2.03810
25 -5.9064 1.95662
26 -0.1020 0.00000
27 0.1887 0.00000
28 0.6064 0.00000
29 0.6527 0.00000
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31 1.1274 0.00000
32 1.4664 0.00000
33 1.5381 0.00000
34 1.6557 0.00000
35 1.6716 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2511 2.00000
2 -23.9873 2.00000
3 -23.6149 2.00000
4 -23.2972 2.00000
5 -14.0702 2.00000
6 -13.3129 2.00000
7 -12.5358 2.00000
8 -11.5415 2.00000
9 -10.4535 2.00000
10 -9.8838 2.00000
11 -9.4195 2.00000
12 -9.1648 2.00000
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14 -8.7546 2.00000
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19 -7.2386 2.00000
20 -6.8526 2.00000
21 -6.6917 2.00000
22 -6.4101 2.00004
23 -6.3406 2.00028
24 -6.0877 2.04030
25 -5.9124 1.97365
26 0.0281 0.00000
27 0.2687 0.00000
28 0.5192 0.00000
29 0.6211 0.00000
30 0.7458 0.00000
31 0.9688 0.00000
32 1.2574 0.00000
33 1.4606 0.00000
34 1.6789 0.00000
35 1.7588 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2512 2.00000
2 -23.9874 2.00000
3 -23.6149 2.00000
4 -23.2972 2.00000
5 -14.0699 2.00000
6 -13.3128 2.00000
7 -12.5367 2.00000
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9 -10.4521 2.00000
10 -9.8840 2.00000
11 -9.4206 2.00000
12 -9.1666 2.00000
13 -8.9917 2.00000
14 -8.7511 2.00000
15 -8.2272 2.00000
16 -8.0710 2.00000
17 -7.8405 2.00000
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19 -7.2364 2.00000
20 -6.8545 2.00000
21 -6.6897 2.00000
22 -6.4104 2.00004
23 -6.3341 2.00033
24 -6.0952 2.03695
25 -5.9040 1.94950
26 -0.0712 0.00000
27 0.2576 0.00000
28 0.5197 0.00000
29 0.6634 0.00000
30 0.9174 0.00000
31 1.0452 0.00000
32 1.1189 0.00000
33 1.5752 0.00000
34 1.6107 0.00000
35 1.6840 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2512 2.00000
2 -23.9873 2.00000
3 -23.6149 2.00000
4 -23.2971 2.00000
5 -14.0703 2.00000
6 -13.3127 2.00000
7 -12.5360 2.00000
8 -11.5415 2.00000
9 -10.4547 2.00000
10 -9.8831 2.00000
11 -9.4184 2.00000
12 -9.1665 2.00000
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21 -6.6902 2.00000
22 -6.4094 2.00004
23 -6.3398 2.00028
24 -6.0939 2.03753
25 -5.9070 1.95843
26 -0.0676 0.00000
27 0.2139 0.00000
28 0.5396 0.00000
29 0.6898 0.00000
30 0.7866 0.00000
31 1.0906 0.00000
32 1.2863 0.00000
33 1.5094 0.00000
34 1.5135 0.00000
35 1.7568 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2512 2.00000
2 -23.9873 2.00000
3 -23.6148 2.00000
4 -23.2972 2.00000
5 -14.0699 2.00000
6 -13.3128 2.00000
7 -12.5368 2.00000
8 -11.5418 2.00000
9 -10.4507 2.00000
10 -9.8847 2.00000
11 -9.4221 2.00000
12 -9.1657 2.00000
13 -8.9906 2.00000
14 -8.7516 2.00000
15 -8.2274 2.00000
16 -8.0708 2.00000
17 -7.8407 2.00000
18 -7.5686 2.00000
19 -7.2373 2.00000
20 -6.8551 2.00000
21 -6.6894 2.00000
22 -6.4108 2.00004
23 -6.3355 2.00032
24 -6.0894 2.03951
25 -5.9093 1.96497
26 0.0483 0.00000
27 0.3045 0.00000
28 0.5285 0.00000
29 0.6657 0.00000
30 0.8176 0.00000
31 1.0103 0.00000
32 1.1931 0.00000
33 1.3460 0.00000
34 1.4491 0.00000
35 1.6891 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2512 2.00000
2 -23.9872 2.00000
3 -23.6150 2.00000
4 -23.2972 2.00000
5 -14.0700 2.00000
6 -13.3125 2.00000
7 -12.5369 2.00000
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12 -9.1676 2.00000
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15 -8.2252 2.00000
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17 -7.8400 2.00000
18 -7.5701 2.00000
19 -7.2381 2.00000
20 -6.8539 2.00000
21 -6.6882 2.00000
22 -6.4105 2.00004
23 -6.3346 2.00033
24 -6.0957 2.03673
25 -5.9037 1.94875
26 -0.0661 0.00000
27 0.2640 0.00000
28 0.6068 0.00000
29 0.6861 0.00000
30 0.8453 0.00000
31 1.0477 0.00000
32 1.2717 0.00000
33 1.3754 0.00000
34 1.5457 0.00000
35 1.6543 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2512 2.00000
2 -23.9873 2.00000
3 -23.6148 2.00000
4 -23.2972 2.00000
5 -14.0703 2.00000
6 -13.3126 2.00000
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8 -11.5415 2.00000
9 -10.4533 2.00000
10 -9.8837 2.00000
11 -9.4197 2.00000
12 -9.1657 2.00000
13 -8.9906 2.00000
14 -8.7560 2.00000
15 -8.2253 2.00000
16 -8.0680 2.00000
17 -7.8389 2.00000
18 -7.5674 2.00000
19 -7.2403 2.00000
20 -6.8518 2.00000
21 -6.6903 2.00000
22 -6.4102 2.00004
23 -6.3411 2.00027
24 -6.0880 2.04016
25 -5.9124 1.97358
26 0.0269 0.00000
27 0.2761 0.00000
28 0.5868 0.00000
29 0.6544 0.00000
30 0.8014 0.00000
31 1.0437 0.00000
32 1.2409 0.00000
33 1.3712 0.00000
34 1.4815 0.00000
35 1.7009 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2507 2.00000
2 -23.9869 2.00000
3 -23.6145 2.00000
4 -23.2967 2.00000
5 -14.0699 2.00000
6 -13.3123 2.00000
7 -12.5367 2.00000
8 -11.5412 2.00000
9 -10.4501 2.00000
10 -9.8845 2.00000
11 -9.4220 2.00000
12 -9.1664 2.00000
13 -8.9884 2.00000
14 -8.7525 2.00000
15 -8.2249 2.00000
16 -8.0713 2.00000
17 -7.8399 2.00000
18 -7.5687 2.00000
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20 -6.8538 2.00000
21 -6.6875 2.00000
22 -6.4105 2.00004
23 -6.3354 2.00032
24 -6.0893 2.03955
25 -5.9085 1.96293
26 0.0408 0.00000
27 0.3010 0.00000
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30 0.9090 0.00000
31 1.0903 0.00000
32 1.2109 0.00000
33 1.3486 0.00000
34 1.4032 0.00000
35 1.6751 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
13.679 -16.761 -0.029 -0.014 0.005 0.037 0.018 -0.006
-16.761 20.566 0.038 0.018 -0.006 -0.047 -0.022 0.008
-0.029 0.038 -10.243 0.027 -0.050 12.652 -0.036 0.066
-0.014 0.018 0.027 -10.254 0.068 -0.036 12.666 -0.090
0.005 -0.006 -0.050 0.068 -10.329 0.066 -0.090 12.766
0.037 -0.047 12.652 -0.036 0.066 -15.545 0.048 -0.089
0.018 -0.022 -0.036 12.666 -0.090 0.048 -15.564 0.121
-0.006 0.008 0.066 -0.090 12.766 -0.089 0.121 -15.699
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.102 0.048 -0.016 0.041 0.020 -0.007
0.583 0.140 0.095 0.045 -0.015 0.018 0.009 -0.003
0.102 0.095 2.282 -0.053 0.099 0.284 -0.036 0.068
0.048 0.045 -0.053 2.310 -0.139 -0.036 0.299 -0.093
-0.016 -0.015 0.099 -0.139 2.455 0.067 -0.093 0.400
0.041 0.018 0.284 -0.036 0.067 0.040 -0.010 0.019
0.020 0.009 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.068 -0.093 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -88.05394 905.28888 52.51502 41.16890 -149.40383 -606.69184
Hartree 672.60855 1357.79747 811.22697 20.59549 -72.47596 -453.64686
E(xc) -204.24611 -203.62237 -204.30772 0.03108 -0.24007 -0.21805
Local -1167.64480 -2822.05316 -1447.45316 -62.84174 209.00186 1056.46293
n-local 15.58922 16.66256 17.16406 -0.32183 -0.43287 0.53360
augment 7.59098 6.80887 7.39359 0.20122 0.69240 -0.17891
Kinetic 753.61222 728.77661 753.03037 1.21466 12.57398 3.53622
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0108167 -2.8080819 -2.8978255 0.0477768 -0.2844945 -0.2029198
in kB -4.8238623 -4.4990452 -4.6428304 0.0765470 -0.4558106 -0.3251135
external PRESSURE = -4.6552460 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
-----------------------------------------------------------------------------------------------
-.394E+02 0.156E+03 0.537E+02 0.413E+02 -.168E+03 -.594E+02 -.189E+01 0.121E+02 0.569E+01 -.400E-03 0.163E-03 0.323E-03
-.142E+02 -.418E+02 0.129E+03 -.203E+01 0.385E+02 -.140E+03 0.163E+02 0.330E+01 0.105E+02 -.589E-03 0.619E-03 0.188E-04
0.479E+02 0.836E+02 -.159E+03 -.418E+02 -.912E+02 0.175E+03 -.615E+01 0.765E+01 -.166E+02 -.783E-03 0.163E-02 0.657E-03
-.125E+02 -.165E+03 -.115E+02 0.499E+02 0.172E+03 0.174E+02 -.373E+02 -.600E+01 -.603E+01 0.404E-03 0.835E-03 0.129E-02
0.975E+02 0.146E+03 0.551E+01 -.100E+03 -.148E+03 -.589E+01 0.243E+01 0.256E+01 0.426E+00 -.151E-03 0.272E-04 0.347E-04
-.156E+03 0.644E+02 0.325E+02 0.160E+03 -.651E+02 -.326E+02 -.392E+01 0.674E+00 0.200E+00 -.184E-03 0.939E-04 0.216E-03
0.982E+02 -.520E+02 -.136E+03 -.100E+03 0.540E+02 0.138E+03 0.190E+01 -.208E+01 -.169E+01 -.185E-03 0.175E-02 0.112E-03
-.505E+02 -.141E+03 0.464E+02 0.514E+02 0.145E+03 -.465E+02 -.934E+00 -.342E+01 0.126E+00 -.373E-03 0.308E-03 0.118E-03
0.390E+01 0.458E+02 -.206E+02 -.357E+01 -.486E+02 0.221E+02 -.334E+00 0.284E+01 -.146E+01 -.723E-04 -.128E-03 0.905E-04
0.440E+02 0.157E+02 0.274E+02 -.465E+02 -.156E+02 -.294E+02 0.248E+01 -.493E-01 0.193E+01 -.716E-04 0.764E-04 0.412E-04
-.295E+02 0.285E+02 0.356E+02 0.307E+02 -.303E+02 -.379E+02 -.123E+01 0.172E+01 0.238E+01 -.528E-05 0.222E-04 -.401E-04
-.448E+02 0.129E+01 -.268E+02 0.468E+02 -.775E+00 0.291E+02 -.210E+01 -.508E+00 -.226E+01 0.689E-04 0.898E-04 0.147E-03
0.494E+02 -.769E+01 -.129E+02 -.525E+02 0.783E+01 0.129E+02 0.309E+01 -.177E+00 0.155E-03 0.787E-04 0.150E-03 0.912E-04
-.667E+01 -.146E+02 -.472E+02 0.793E+01 0.153E+02 0.501E+02 -.126E+01 -.704E+00 -.287E+01 -.995E-04 0.141E-03 -.817E-04
0.240E+02 -.301E+02 0.205E+02 -.266E+02 0.315E+02 -.212E+02 0.263E+01 -.144E+01 0.782E+00 -.972E-04 -.194E-04 0.215E-04
-.292E+02 -.184E+02 0.301E+02 0.314E+02 0.190E+02 -.324E+02 -.209E+01 -.540E+00 0.222E+01 -.386E-04 -.107E-05 -.719E-04
-.238E+02 -.281E+02 -.240E+02 0.249E+02 0.291E+02 0.267E+02 -.992E+00 -.109E+01 -.275E+01 -.104E-03 -.354E-05 0.111E-03
0.659E+02 -.533E+02 0.612E+02 -.709E+02 0.566E+02 -.668E+02 0.511E+01 -.333E+01 0.564E+01 0.467E-03 -.268E-03 0.697E-03
-----------------------------------------------------------------------------------------------
0.243E+02 -.115E+02 0.383E+01 -.284E-13 0.213E-13 0.426E-13 -.243E+02 0.115E+02 -.383E+01 -.214E-02 0.548E-02 0.378E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58316 2.63999 4.92234 0.037179 0.006744 -0.045403
5.30908 4.93906 3.70784 0.027529 0.029120 -0.011261
3.06799 3.50332 6.99677 -0.017683 -0.004531 -0.035540
3.20847 6.11639 6.24704 0.057809 0.216158 -0.179183
3.24342 2.36917 5.82157 -0.012723 0.075833 0.048592
5.82752 3.50623 4.30832 0.043323 -0.081085 0.007047
2.59883 5.04246 7.33971 -0.140292 -0.175932 0.238126
5.61402 6.56128 3.62894 -0.097424 -0.019557 -0.000352
3.39432 1.05360 6.49163 -0.000301 -0.020480 0.003590
2.06350 2.39674 4.91168 -0.017416 -0.002517 -0.005555
6.40662 2.70251 3.19910 -0.001549 0.011344 -0.001407
6.83278 3.75485 5.38335 -0.014828 0.006502 0.010776
1.10517 5.13104 7.32729 0.053013 -0.032171 0.007115
3.17943 5.36823 8.66683 -0.008994 -0.000811 -0.028486
4.34361 7.24914 3.26069 -0.019330 0.004115 0.015047
6.62565 6.82010 2.56300 0.031417 0.015652 0.005517
6.10689 7.08319 4.93639 0.037814 -0.016490 -0.012090
2.59039 6.48790 5.59809 0.042456 -0.011894 -0.016532
-----------------------------------------------------------------------------------
total drift: 0.014864 -0.017396 -0.005927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4067350074 eV
energy without entropy= -90.4278089638 energy(sigma->0) = -90.41375966
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.237 2.973 0.005 4.215
4 1.245 2.949 0.011 4.204
5 0.670 0.958 0.310 1.938
6 0.669 0.959 0.312 1.941
7 0.675 0.964 0.302 1.940
8 0.687 0.977 0.201 1.865
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.975
User time (sec): 161.028
System time (sec): 0.948
Elapsed time (sec): 162.140
Maximum memory used (kb): 888964.
Average memory used (kb): N/A
Minor page faults: 175270
Major page faults: 0
Voluntary context switches: 3064