iterations/neb0_image05_iter134_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:43:59
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 0.471 0.228 0.487- 5 1.64 6 1.65
2 0.536 0.487 0.440- 6 1.64 8 1.66
3 0.319 0.359 0.664- 7 1.63 5 1.65
4 0.313 0.592 0.532- 18 0.98 7 1.68
5 0.330 0.224 0.570- 10 1.47 9 1.48 1 1.64 3 1.65
6 0.593 0.334 0.450- 12 1.49 11 1.49 2 1.64 1 1.65
7 0.280 0.516 0.678- 13 1.48 14 1.49 3 1.63 4 1.68
8 0.515 0.651 0.430- 17 1.47 16 1.49 15 1.56 2 1.66
9 0.330 0.107 0.661- 5 1.48
10 0.216 0.221 0.477- 5 1.47
11 0.651 0.282 0.322- 6 1.49
12 0.697 0.328 0.557- 6 1.49
13 0.134 0.533 0.698- 7 1.48
14 0.364 0.581 0.782- 7 1.49
15 0.422 0.773 0.455- 8 1.56
16 0.522 0.670 0.283- 8 1.49
17 0.624 0.698 0.519- 8 1.47
18 0.293 0.688 0.524- 4 0.98
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)
0.471250540 0.228282230 0.486649280
0.536153010 0.487001910 0.440423900
0.319070910 0.358749240 0.664171770
0.312557910 0.592317770 0.531918900
0.330331080 0.223655540 0.570240120
0.593070900 0.333661510 0.450100770
0.279890230 0.515886480 0.677614160
0.515225680 0.651399480 0.430269740
0.330243530 0.106980500 0.660958860
0.216329030 0.221241180 0.476690700
0.651100660 0.282062200 0.322398680
0.696887460 0.327969700 0.557428550
0.134237180 0.532966030 0.698465360
0.363546780 0.581065010 0.782363600
0.421650150 0.773410970 0.455223820
0.522026100 0.669826930 0.282891230
0.623673030 0.697627520 0.518798340
0.292841870 0.688413720 0.524450220
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)
0.47125054 0.22828223 0.48664928
0.53615301 0.48700191 0.44042390
0.31907091 0.35874924 0.66417177
0.31255791 0.59231777 0.53191890
0.33033108 0.22365554 0.57024012
0.59307090 0.33366151 0.45010077
0.27989023 0.51588648 0.67761416
0.51522568 0.65139948 0.43026974
0.33024353 0.10698050 0.66095886
0.21632903 0.22124118 0.47669070
0.65110066 0.28206220 0.32239868
0.69688746 0.32796970 0.55742855
0.13423718 0.53296603 0.69846536
0.36354678 0.58106501 0.78236360
0.42165015 0.77341097 0.45522382
0.52202610 0.66982693 0.28289123
0.62367303 0.69762752 0.51879834
0.29284187 0.68841372 0.52445022
position of ions in cartesian coordinates (Angst):
4.71250540 2.28282230 4.86649280
5.36153010 4.87001910 4.40423900
3.19070910 3.58749240 6.64171770
3.12557910 5.92317770 5.31918900
3.30331080 2.23655540 5.70240120
5.93070900 3.33661510 4.50100770
2.79890230 5.15886480 6.77614160
5.15225680 6.51399480 4.30269740
3.30243530 1.06980500 6.60958860
2.16329030 2.21241180 4.76690700
6.51100660 2.82062200 3.22398680
6.96887460 3.27969700 5.57428550
1.34237180 5.32966030 6.98465360
3.63546780 5.81065010 7.82363600
4.21650150 7.73410970 4.55223820
5.22026100 6.69826930 2.82891230
6.23673030 6.97627520 5.18798340
2.92841870 6.88413720 5.24450220
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1348
Maximum index for augmentation-charges 4067 (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 : 640
total energy-change (2. order) : 0.3694041E+03 (-0.1434106E+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 = 1109.88356687
-Hartree energ DENC = -2902.67113855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41446674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01089280
eigenvalues EBANDS = -270.93674788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.40407236 eV
energy without entropy = 369.41496517 energy(sigma->0) = 369.40770330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3653605E+03 (-0.3524613E+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 = 1109.88356687
-Hartree energ DENC = -2902.67113855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41446674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00227545
eigenvalues EBANDS = -636.31037561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.04361289 eV
energy without entropy = 4.04133744 energy(sigma->0) = 4.04285441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9828038E+02 (-0.9788426E+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 = 1109.88356687
-Hartree energ DENC = -2902.67113855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41446674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01205673
eigenvalues EBANDS = -734.60053321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.23676344 eV
energy without entropy = -94.24882017 energy(sigma->0) = -94.24078235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4821164E+01 (-0.4807478E+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 = 1109.88356687
-Hartree energ DENC = -2902.67113855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41446674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160373
eigenvalues EBANDS = -739.42124454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.05792776 eV
energy without entropy = -99.06953149 energy(sigma->0) = -99.06179567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1015471E+00 (-0.1014977E+00)
number of electron 50.0000033 magnetization
augmentation part 2.6692446 magnetization
Broyden mixing:
rms(total) = 0.22091E+01 rms(broyden)= 0.22081E+01
rms(prec ) = 0.27156E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -2902.67113855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41446674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160251
eigenvalues EBANDS = -739.52279040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.15947484 eV
energy without entropy = -99.17107735 energy(sigma->0) = -99.16334234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8485699E+01 (-0.2934055E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1195103 magnetization
Broyden mixing:
rms(total) = 0.11425E+01 rms(broyden)= 0.11421E+01
rms(prec ) = 0.12814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3003.24848743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00177473
PAW double counting = 3081.93369274 -3020.30088923
entropy T*S EENTRO = 0.02335311
eigenvalues EBANDS = -635.60193811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67377611 eV
energy without entropy = -90.69712923 energy(sigma->0) = -90.68156048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8750096E+00 (-0.1797924E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0308973 magnetization
Broyden mixing:
rms(total) = 0.47178E+00 rms(broyden)= 0.47171E+00
rms(prec ) = 0.58099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
1.1321 1.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3029.89963619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11482690
PAW double counting = 4676.80947476 -4615.29825042
entropy T*S EENTRO = 0.02577772
eigenvalues EBANDS = -610.06967740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79876656 eV
energy without entropy = -89.82454428 energy(sigma->0) = -89.80735913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3898673E+00 (-0.5863910E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0517726 magnetization
Broyden mixing:
rms(total) = 0.16245E+00 rms(broyden)= 0.16243E+00
rms(prec ) = 0.22696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.1652 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3045.07159700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33879316
PAW double counting = 5359.85882230 -5298.34692586
entropy T*S EENTRO = 0.02581086
eigenvalues EBANDS = -595.73252079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40889926 eV
energy without entropy = -89.43471013 energy(sigma->0) = -89.41750288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8844766E-01 (-0.1407195E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0544493 magnetization
Broyden mixing:
rms(total) = 0.44233E-01 rms(broyden)= 0.44205E-01
rms(prec ) = 0.91184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
2.3367 1.1222 1.1222 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3060.72339972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30695418
PAW double counting = 5632.76487500 -5571.30207436
entropy T*S EENTRO = 0.02492572
eigenvalues EBANDS = -580.91045048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32045161 eV
energy without entropy = -89.34537733 energy(sigma->0) = -89.32876018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) : 0.9975969E-02 (-0.3078693E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0461969 magnetization
Broyden mixing:
rms(total) = 0.28541E-01 rms(broyden)= 0.28532E-01
rms(prec ) = 0.58176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
2.3955 2.3955 0.9032 1.1233 1.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3068.47837910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62341473
PAW double counting = 5670.75465442 -5609.30190200
entropy T*S EENTRO = 0.02464396
eigenvalues EBANDS = -573.45162570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31047564 eV
energy without entropy = -89.33511960 energy(sigma->0) = -89.31869029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2088762E-02 (-0.7030498E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0487643 magnetization
Broyden mixing:
rms(total) = 0.13375E-01 rms(broyden)= 0.13368E-01
rms(prec ) = 0.33175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
2.5097 2.3309 1.0082 1.0841 1.1498 1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3072.06385697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66012293
PAW double counting = 5625.04670619 -5563.55937326
entropy T*S EENTRO = 0.02508757
eigenvalues EBANDS = -569.93996891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31256440 eV
energy without entropy = -89.33765197 energy(sigma->0) = -89.32092692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2591276E-02 (-0.1476246E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0475399 magnetization
Broyden mixing:
rms(total) = 0.96706E-02 rms(broyden)= 0.96581E-02
rms(prec ) = 0.23235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
2.7839 2.4012 1.4468 1.1561 1.1561 0.9590 0.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3074.14832979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71624888
PAW double counting = 5623.72806603 -5562.23613259
entropy T*S EENTRO = 0.02453643
eigenvalues EBANDS = -567.91826270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31515567 eV
energy without entropy = -89.33969210 energy(sigma->0) = -89.32333448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3751461E-02 (-0.2111640E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0497446 magnetization
Broyden mixing:
rms(total) = 0.90163E-02 rms(broyden)= 0.90121E-02
rms(prec ) = 0.16056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
3.1465 2.4719 1.8041 1.1204 1.1204 0.8841 0.7877 0.7877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3075.54231848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72091241
PAW double counting = 5609.80151687 -5548.29873816
entropy T*S EENTRO = 0.02479437
eigenvalues EBANDS = -566.54379221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31890714 eV
energy without entropy = -89.34370150 energy(sigma->0) = -89.32717192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2355188E-02 (-0.3436582E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0490958 magnetization
Broyden mixing:
rms(total) = 0.52177E-02 rms(broyden)= 0.52173E-02
rms(prec ) = 0.10243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6776
4.3297 2.5649 2.0799 1.1930 1.1930 1.0722 1.0722 0.9191 0.6747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3076.28776145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72789904
PAW double counting = 5608.95324703 -5547.45008069
entropy T*S EENTRO = 0.02469663
eigenvalues EBANDS = -565.80798095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32126232 eV
energy without entropy = -89.34595896 energy(sigma->0) = -89.32949453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3339677E-02 (-0.1059907E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0478782 magnetization
Broyden mixing:
rms(total) = 0.39886E-02 rms(broyden)= 0.39845E-02
rms(prec ) = 0.65691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
5.2076 2.6141 2.3043 1.0462 1.0462 1.1249 1.1249 1.0655 0.8005 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3077.05485989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73745214
PAW double counting = 5614.07447150 -5552.57322031
entropy T*S EENTRO = 0.02467028
eigenvalues EBANDS = -565.05183378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32460200 eV
energy without entropy = -89.34927228 energy(sigma->0) = -89.33282542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.1460908E-02 (-0.1717299E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0480312 magnetization
Broyden mixing:
rms(total) = 0.20471E-02 rms(broyden)= 0.20466E-02
rms(prec ) = 0.37182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
5.9304 2.6763 2.4325 1.6712 1.1538 1.1538 1.0966 1.0966 0.8838 0.7727
0.7727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3077.14374375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73514244
PAW double counting = 5615.35946141 -5553.85882032
entropy T*S EENTRO = 0.02471363
eigenvalues EBANDS = -564.96153439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32606291 eV
energy without entropy = -89.35077654 energy(sigma->0) = -89.33430078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1518973E-02 (-0.3172077E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0485311 magnetization
Broyden mixing:
rms(total) = 0.21735E-02 rms(broyden)= 0.21715E-02
rms(prec ) = 0.30628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8922
6.7860 3.2620 2.3909 2.2187 1.0675 1.0675 1.1523 1.1523 1.0802 0.8990
0.8990 0.7311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3077.14927325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72843742
PAW double counting = 5615.14416999 -5553.64340620
entropy T*S EENTRO = 0.02472678
eigenvalues EBANDS = -564.95095468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32758188 eV
energy without entropy = -89.35230866 energy(sigma->0) = -89.33582414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.4835291E-03 (-0.4948800E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0484729 magnetization
Broyden mixing:
rms(total) = 0.92723E-03 rms(broyden)= 0.92688E-03
rms(prec ) = 0.13428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8910
7.0510 3.4711 2.6005 2.1242 1.1120 1.1120 1.2957 1.1599 1.1599 0.9583
0.9045 0.9045 0.7298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3077.13909955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72622700
PAW double counting = 5615.37607619 -5553.87523362
entropy T*S EENTRO = 0.02470260
eigenvalues EBANDS = -564.95945609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32806541 eV
energy without entropy = -89.35276801 energy(sigma->0) = -89.33629961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1994835E-03 (-0.5376628E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0483058 magnetization
Broyden mixing:
rms(total) = 0.66818E-03 rms(broyden)= 0.66690E-03
rms(prec ) = 0.92157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8829
7.2419 3.7659 2.6427 2.1468 1.6005 1.0945 1.0945 1.1645 1.1645 0.9681
0.9681 0.9545 0.8038 0.7503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3077.16476762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72795355
PAW double counting = 5615.86765643 -5554.36693262
entropy T*S EENTRO = 0.02470034
eigenvalues EBANDS = -564.93559304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32826489 eV
energy without entropy = -89.35296524 energy(sigma->0) = -89.33649834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.9514839E-04 (-0.5500505E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0483023 magnetization
Broyden mixing:
rms(total) = 0.40315E-03 rms(broyden)= 0.40311E-03
rms(prec ) = 0.55773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.6960 4.3887 2.6120 2.6120 1.9466 1.1203 1.1203 1.1883 1.1883 1.0228
1.0228 1.0084 1.0084 0.8995 0.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3077.14563322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72731727
PAW double counting = 5615.66774994 -5554.16697015
entropy T*S EENTRO = 0.02470376
eigenvalues EBANDS = -564.95424571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32836004 eV
energy without entropy = -89.35306381 energy(sigma->0) = -89.33659463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5803709E-04 (-0.1215328E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0483312 magnetization
Broyden mixing:
rms(total) = 0.15845E-03 rms(broyden)= 0.15788E-03
rms(prec ) = 0.22794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9464
7.7594 4.6535 2.7897 2.5593 2.0169 1.5096 1.0999 1.0999 1.1271 1.1271
1.0370 1.0370 0.7291 0.8426 0.8426 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3077.12932314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72669282
PAW double counting = 5615.33630978 -5553.83540099
entropy T*S EENTRO = 0.02470857
eigenvalues EBANDS = -564.97012318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32841808 eV
energy without entropy = -89.35312665 energy(sigma->0) = -89.33665427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1075612E-04 (-0.2084309E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0483348 magnetization
Broyden mixing:
rms(total) = 0.19694E-03 rms(broyden)= 0.19687E-03
rms(prec ) = 0.25895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
7.9039 4.8610 2.8932 2.6111 2.0638 1.7229 1.0960 1.0960 1.0999 1.0999
1.1145 1.1145 0.9365 0.9365 0.8878 0.8878 0.7358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3077.13327694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72691724
PAW double counting = 5615.38623738 -5553.88539878
entropy T*S EENTRO = 0.02470870
eigenvalues EBANDS = -564.96633449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32842883 eV
energy without entropy = -89.35313754 energy(sigma->0) = -89.33666507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3734799E-05 (-0.6860779E-07)
number of electron 50.0000028 magnetization
augmentation part 2.0483348 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.88356687
-Hartree energ DENC = -3077.13653812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72699568
PAW double counting = 5615.39624859 -5553.89542881
entropy T*S EENTRO = 0.02470674
eigenvalues EBANDS = -564.96313471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32843257 eV
energy without entropy = -89.35313931 energy(sigma->0) = -89.33666815
--------------------------------------------------------------------------------------------------------
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 -79.5036 2 -79.2190 3 -79.9363 4 -80.4167 5 -93.1560
6 -92.8736 7 -93.4375 8 -92.7929 9 -39.7854 10 -39.7702
11 -39.3149 12 -39.2316 13 -39.9706 14 -39.9741 15 -39.1851
16 -39.3152 17 -39.3173 18 -44.3237
E-fermi : -5.3931 XC(G=0): -2.5989 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8569 2.00000
2 -24.1128 2.00000
3 -23.5971 2.00000
4 -23.0787 2.00000
5 -14.2418 2.00000
6 -13.4000 2.00000
7 -12.9207 2.00000
8 -11.6528 2.00000
9 -10.5981 2.00000
10 -10.1378 2.00000
11 -9.6084 2.00000
12 -9.2479 2.00000
13 -9.1552 2.00000
14 -8.6651 2.00000
15 -8.5330 2.00000
16 -8.3145 2.00000
17 -8.0595 2.00000
18 -7.5887 2.00000
19 -7.2289 2.00000
20 -7.1041 2.00000
21 -6.7631 2.00000
22 -6.3196 2.00000
23 -6.1487 2.00000
24 -5.5956 2.05271
25 -5.5386 1.93831
26 -0.1366 -0.00000
27 -0.0553 0.00000
28 0.2649 0.00000
29 0.6318 0.00000
30 0.9417 0.00000
31 1.2043 0.00000
32 1.2710 0.00000
33 1.4749 0.00000
34 1.5398 0.00000
35 1.6862 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8576 2.00000
2 -24.1132 2.00000
3 -23.5977 2.00000
4 -23.0792 2.00000
5 -14.2421 2.00000
6 -13.4004 2.00000
7 -12.9210 2.00000
8 -11.6536 2.00000
9 -10.5971 2.00000
10 -10.1389 2.00000
11 -9.6086 2.00000
12 -9.2493 2.00000
13 -9.1563 2.00000
14 -8.6642 2.00000
15 -8.5335 2.00000
16 -8.3152 2.00000
17 -8.0600 2.00000
18 -7.5891 2.00000
19 -7.2299 2.00000
20 -7.1056 2.00000
21 -6.7634 2.00000
22 -6.3216 2.00000
23 -6.1503 2.00000
24 -5.5962 2.05331
25 -5.5396 1.94140
26 -0.1524 -0.00000
27 0.0900 0.00000
28 0.3580 0.00000
29 0.6509 0.00000
30 0.7654 0.00000
31 1.0224 0.00000
32 1.2013 0.00000
33 1.3448 0.00000
34 1.5551 0.00000
35 1.7472 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8575 2.00000
2 -24.1134 2.00000
3 -23.5976 2.00000
4 -23.0791 2.00000
5 -14.2410 2.00000
6 -13.4002 2.00000
7 -12.9243 2.00000
8 -11.6529 2.00000
9 -10.5915 2.00000
10 -10.1361 2.00000
11 -9.6131 2.00000
12 -9.2610 2.00000
13 -9.1544 2.00000
14 -8.6639 2.00000
15 -8.5337 2.00000
16 -8.3124 2.00000
17 -8.0615 2.00000
18 -7.5884 2.00000
19 -7.2245 2.00000
20 -7.0971 2.00000
21 -6.7606 2.00000
22 -6.3198 2.00000
23 -6.1557 2.00000
24 -5.6026 2.05880
25 -5.5405 1.94439
26 -0.0795 -0.00000
27 -0.0153 0.00000
28 0.2715 0.00000
29 0.6598 0.00000
30 0.8861 0.00000
31 1.0106 0.00000
32 1.2168 0.00000
33 1.3769 0.00000
34 1.6255 0.00000
35 1.7535 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8575 2.00000
2 -24.1133 2.00000
3 -23.5976 2.00000
4 -23.0791 2.00000
5 -14.2421 2.00000
6 -13.4003 2.00000
7 -12.9210 2.00000
8 -11.6535 2.00000
9 -10.5980 2.00000
10 -10.1384 2.00000
11 -9.6090 2.00000
12 -9.2485 2.00000
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14 -8.6655 2.00000
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17 -8.0605 2.00000
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20 -7.1032 2.00000
21 -6.7639 2.00000
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24 -5.5965 2.05359
25 -5.5400 1.94262
26 -0.1421 -0.00000
27 0.0078 0.00000
28 0.3240 0.00000
29 0.6122 0.00000
30 0.7537 0.00000
31 1.2408 0.00000
32 1.3340 0.00000
33 1.4341 0.00000
34 1.4840 0.00000
35 1.6959 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8575 2.00000
2 -24.1133 2.00000
3 -23.5976 2.00000
4 -23.0791 2.00000
5 -14.2409 2.00000
6 -13.4003 2.00000
7 -12.9244 2.00000
8 -11.6531 2.00000
9 -10.5902 2.00000
10 -10.1365 2.00000
11 -9.6127 2.00000
12 -9.2620 2.00000
13 -9.1550 2.00000
14 -8.6625 2.00000
15 -8.5337 2.00000
16 -8.3126 2.00000
17 -8.0613 2.00000
18 -7.5880 2.00000
19 -7.2243 2.00000
20 -7.0980 2.00000
21 -6.7604 2.00000
22 -6.3208 2.00000
23 -6.1568 2.00000
24 -5.6017 2.05809
25 -5.5416 1.94783
26 -0.0904 -0.00000
27 0.1269 0.00000
28 0.3494 0.00000
29 0.5965 0.00000
30 0.8730 0.00000
31 1.0179 0.00000
32 1.1511 0.00000
33 1.2883 0.00000
34 1.4266 0.00000
35 1.6822 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8574 2.00000
2 -24.1133 2.00000
3 -23.5976 2.00000
4 -23.0792 2.00000
5 -14.2410 2.00000
6 -13.4002 2.00000
7 -12.9244 2.00000
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10 -10.1361 2.00000
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14 -8.6637 2.00000
15 -8.5338 2.00000
16 -8.3118 2.00000
17 -8.0617 2.00000
18 -7.5884 2.00000
19 -7.2248 2.00000
20 -7.0957 2.00000
21 -6.7608 2.00000
22 -6.3202 2.00000
23 -6.1554 2.00000
24 -5.6027 2.05882
25 -5.5413 1.94681
26 -0.1064 -0.00000
27 0.0126 0.00000
28 0.3453 0.00000
29 0.6910 0.00000
30 0.8770 0.00000
31 1.0097 0.00000
32 1.3281 0.00000
33 1.3726 0.00000
34 1.4769 0.00000
35 1.6080 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8575 2.00000
2 -24.1132 2.00000
3 -23.5977 2.00000
4 -23.0791 2.00000
5 -14.2421 2.00000
6 -13.4004 2.00000
7 -12.9210 2.00000
8 -11.6535 2.00000
9 -10.5967 2.00000
10 -10.1389 2.00000
11 -9.6087 2.00000
12 -9.2495 2.00000
13 -9.1568 2.00000
14 -8.6640 2.00000
15 -8.5334 2.00000
16 -8.3145 2.00000
17 -8.0604 2.00000
18 -7.5893 2.00000
19 -7.2302 2.00000
20 -7.1043 2.00000
21 -6.7637 2.00000
22 -6.3219 2.00000
23 -6.1498 2.00000
24 -5.5962 2.05330
25 -5.5402 1.94333
26 -0.1785 -0.00000
27 0.1241 0.00000
28 0.4596 0.00000
29 0.6200 0.00000
30 0.8553 0.00000
31 0.9916 0.00000
32 1.2383 0.00000
33 1.3658 0.00000
34 1.4385 0.00000
35 1.5907 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8570 2.00000
2 -24.1129 2.00000
3 -23.5972 2.00000
4 -23.0787 2.00000
5 -14.2407 2.00000
6 -13.4000 2.00000
7 -12.9241 2.00000
8 -11.6527 2.00000
9 -10.5896 2.00000
10 -10.1362 2.00000
11 -9.6126 2.00000
12 -9.2619 2.00000
13 -9.1551 2.00000
14 -8.6618 2.00000
15 -8.5334 2.00000
16 -8.3115 2.00000
17 -8.0612 2.00000
18 -7.5876 2.00000
19 -7.2240 2.00000
20 -7.0962 2.00000
21 -6.7600 2.00000
22 -6.3208 2.00000
23 -6.1558 2.00000
24 -5.6012 2.05771
25 -5.5420 1.94898
26 -0.1291 -0.00000
27 0.1456 0.00000
28 0.3894 0.00000
29 0.6457 0.00000
30 0.9538 0.00000
31 1.1031 0.00000
32 1.1905 0.00000
33 1.3462 0.00000
34 1.4578 0.00000
35 1.5477 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
13.649 -16.722 -0.046 -0.024 0.012 0.058 0.030 -0.015
-16.722 20.516 0.058 0.030 -0.015 -0.074 -0.038 0.019
-0.046 0.058 -10.223 0.014 -0.045 12.624 -0.019 0.061
-0.024 0.030 0.014 -10.209 0.056 -0.019 12.604 -0.075
0.012 -0.015 -0.045 0.056 -10.302 0.061 -0.075 12.729
0.058 -0.074 12.624 -0.019 0.061 -15.506 0.025 -0.081
0.030 -0.038 -0.019 12.604 -0.075 0.025 -15.480 0.100
-0.015 0.019 0.061 -0.075 12.729 -0.081 0.100 -15.648
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.161 0.081 -0.042 0.065 0.033 -0.017
0.570 0.140 0.150 0.077 -0.040 0.030 0.015 -0.008
0.161 0.150 2.284 -0.027 0.085 0.295 -0.019 0.062
0.081 0.077 -0.027 2.283 -0.108 -0.019 0.280 -0.076
-0.042 -0.040 0.085 -0.108 2.446 0.062 -0.076 0.404
0.065 0.030 0.295 -0.019 0.062 0.043 -0.006 0.018
0.033 0.015 -0.019 0.280 -0.076 -0.006 0.040 -0.021
-0.017 -0.008 0.062 -0.076 0.404 0.018 -0.021 0.075
------------------------ 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 142.99069 1347.65033 -380.75956 -88.48764 -107.87479 -630.48652
Hartree 897.92536 1695.21962 483.99630 -51.74753 -75.77183 -445.63782
E(xc) -204.36877 -203.31903 -204.69761 -0.02386 -0.15181 -0.56981
Local -1631.00291 -3580.50258 -700.02561 134.44916 179.11200 1060.75079
n-local 13.96664 16.43114 14.91795 -2.18331 0.98022 2.80867
augment 8.19670 5.55695 8.33716 0.70489 0.07728 0.31058
Kinetic 763.10818 707.27148 769.11131 8.47137 2.99398 11.94013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6510429 -4.1590413 -1.5870047 1.1830774 -0.6349417 -0.8839907
in kB -2.6452635 -6.6635217 -2.5426630 1.8954998 -1.0172893 -1.4163099
external PRESSURE = -3.9504827 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
-----------------------------------------------------------------------------------------------
-.541E+02 0.198E+03 0.746E+02 0.590E+02 -.216E+03 -.844E+02 -.508E+01 0.187E+02 0.981E+01 0.103E-03 -.718E-03 -.368E-03
-.106E+03 -.441E+02 0.909E+02 0.999E+02 0.441E+02 -.915E+02 0.554E+01 -.584E+00 0.555E+00 0.120E-03 0.280E-03 -.223E-03
0.682E+02 0.705E+02 -.183E+03 -.620E+02 -.774E+02 0.198E+03 -.629E+01 0.701E+01 -.152E+02 -.384E-03 0.192E-03 -.186E-03
0.118E+03 -.103E+03 0.621E+02 -.109E+03 0.807E+02 -.842E+02 -.962E+01 0.222E+02 0.220E+02 0.145E-03 0.194E-03 -.271E-03
0.112E+03 0.151E+03 -.108E+02 -.114E+03 -.154E+03 0.101E+02 0.232E+01 0.253E+01 0.727E+00 0.196E-03 -.520E-03 -.491E-03
-.172E+03 0.616E+02 0.517E+02 0.176E+03 -.629E+02 -.517E+02 -.392E+01 0.147E+01 0.340E-01 -.327E-05 -.609E-03 -.106E-03
0.927E+02 -.789E+02 -.153E+03 -.946E+02 0.807E+02 0.155E+03 0.191E+01 -.170E+01 -.238E+01 -.961E-04 0.626E-03 -.223E-03
-.488E+02 -.150E+03 0.565E+02 0.560E+02 0.156E+03 -.600E+02 -.713E+01 -.590E+01 0.334E+01 -.151E-03 0.627E-03 -.111E-04
0.929E+01 0.420E+02 -.295E+02 -.927E+01 -.447E+02 0.315E+02 -.119E-01 0.256E+01 -.200E+01 0.508E-05 -.846E-04 -.287E-04
0.446E+02 0.181E+02 0.283E+02 -.473E+02 -.182E+02 -.305E+02 0.250E+01 0.487E-01 0.207E+01 -.169E-04 -.418E-04 -.547E-04
-.306E+02 0.194E+02 0.420E+02 0.317E+02 -.203E+02 -.446E+02 -.122E+01 0.113E+01 0.266E+01 0.395E-04 -.882E-04 -.618E-04
-.462E+02 0.902E+01 -.266E+02 0.483E+02 -.913E+01 0.288E+02 -.217E+01 0.117E+00 -.223E+01 0.605E-04 -.467E-04 0.107E-05
0.497E+02 -.112E+02 -.205E+02 -.530E+02 0.116E+02 0.211E+02 0.317E+01 -.362E+00 -.412E+00 -.312E-04 0.151E-04 0.141E-04
-.137E+02 -.249E+02 -.473E+02 0.155E+02 0.262E+02 0.496E+02 -.180E+01 -.140E+01 -.223E+01 0.627E-05 0.679E-04 0.357E-04
0.607E+01 -.442E+02 0.820E+01 -.728E+01 0.461E+02 -.798E+01 0.125E+01 -.217E+01 -.276E+00 0.317E-04 0.240E-04 -.142E-04
-.776E+01 -.201E+02 0.473E+02 0.810E+01 0.206E+02 -.505E+02 -.907E-01 -.377E+00 0.306E+01 0.153E-04 0.948E-04 -.752E-05
-.385E+02 -.287E+02 -.187E+02 0.412E+02 0.299E+02 0.207E+02 -.230E+01 -.986E+00 -.193E+01 -.486E-04 0.784E-04 -.504E-04
0.375E+02 -.994E+02 0.892E+01 -.390E+02 0.107E+03 -.970E+01 0.146E+01 -.775E+01 0.862E+00 0.107E-03 -.216E-03 -.558E-05
-----------------------------------------------------------------------------------------------
0.215E+02 -.345E+02 -.185E+02 -.853E-13 0.711E-13 -.355E-13 -.215E+02 0.346E+02 0.185E+02 0.982E-04 -.124E-03 -.205E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71251 2.28282 4.86649 -0.161780 -0.009927 0.063474
5.36153 4.87002 4.40424 -0.126931 -0.540983 -0.036559
3.19071 3.58749 6.64172 -0.059042 0.132476 0.135850
3.12558 5.92318 5.31919 -0.151942 0.149387 -0.105254
3.30331 2.23656 5.70240 0.329098 0.161777 -0.025050
5.93071 3.33662 4.50101 0.144427 0.186226 0.023258
2.79890 5.15886 6.77614 -0.059724 0.071652 0.073848
5.15226 6.51399 4.30270 0.066558 0.252217 -0.182170
3.30244 1.06980 6.60959 0.013513 -0.123862 0.062590
2.16329 2.21241 4.76691 -0.179463 -0.044867 -0.171510
6.51101 2.82062 3.22399 -0.109030 0.244246 0.003712
6.96887 3.27970 5.57429 -0.091852 0.011860 0.000510
1.34237 5.32966 6.98465 -0.123744 -0.030558 0.209647
3.63547 5.81065 7.82364 -0.077553 -0.141533 0.061392
4.21650 7.73411 4.55224 0.036015 -0.314398 -0.059800
5.22026 6.69827 2.82891 0.245626 0.093031 -0.168479
6.23673 6.97628 5.18798 0.403097 0.202864 0.030231
2.92842 6.88414 5.24450 -0.097270 -0.299607 0.084311
-----------------------------------------------------------------------------------
total drift: -0.006512 0.034950 -0.002318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3284325691 eV
energy without entropy= -89.3531393059 energy(sigma->0) = -89.33666815
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.213
2 1.230 2.983 0.004 4.217
3 1.234 2.982 0.005 4.221
4 1.250 2.945 0.010 4.205
5 0.674 0.962 0.307 1.943
6 0.666 0.947 0.306 1.919
7 0.676 0.963 0.297 1.936
8 0.671 0.924 0.220 1.815
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.155
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.149 0.001 0.000 0.150
16 0.152 0.001 0.000 0.152
17 0.154 0.001 0.000 0.154
18 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 9.16 15.69 1.15 26.00
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.374
User time (sec): 161.443
System time (sec): 0.932
Elapsed time (sec): 162.538
Maximum memory used (kb): 892088.
Average memory used (kb): N/A
Minor page faults: 140574
Major page faults: 0
Voluntary context switches: 2572