iterations/neb0_image05_iter37_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:11:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.227 0.484- 6 1.64 5 1.64
2 0.533 0.477 0.404- 6 1.66 8 1.68
3 0.334 0.372 0.657- 5 1.61 7 1.63
4 0.347 0.615 0.568- 18 1.11 7 1.68 8 2.13
5 0.333 0.235 0.573- 10 1.48 9 1.48 3 1.61 1 1.64
6 0.592 0.326 0.440- 12 1.49 11 1.50 1 1.64 2 1.66
7 0.283 0.522 0.693- 14 1.46 13 1.47 3 1.63 4 1.68
8 0.503 0.640 0.425- 17 1.48 16 1.52 2 1.68 4 2.13
9 0.331 0.117 0.663- 5 1.48
10 0.216 0.233 0.482- 5 1.48
11 0.661 0.251 0.329- 6 1.50
12 0.691 0.332 0.551- 6 1.49
13 0.136 0.526 0.698- 7 1.47
14 0.340 0.564 0.820- 7 1.46
15 0.378 0.766 0.426-
16 0.539 0.685 0.284- 8 1.52
17 0.593 0.683 0.534- 8 1.48
18 0.330 0.702 0.500- 4 1.11
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)
0.469778610 0.226777390 0.483566450
0.532503130 0.476753320 0.404085060
0.333974290 0.371775640 0.657434550
0.346698630 0.615238940 0.568060650
0.332682350 0.234892860 0.573266390
0.592482120 0.325666260 0.439629310
0.282832060 0.522395940 0.692534680
0.502761330 0.640350380 0.425097650
0.330827290 0.116619330 0.662657720
0.216114020 0.232539810 0.482290920
0.660614430 0.251424380 0.328532540
0.691212420 0.331883080 0.550777790
0.136223770 0.526234120 0.698251920
0.340433450 0.563593460 0.820254610
0.378249980 0.766391330 0.425797600
0.539129090 0.684741000 0.284400720
0.593264230 0.683485330 0.534184300
0.330304940 0.701755390 0.500235110
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)
0.46977861 0.22677739 0.48356645
0.53250313 0.47675332 0.40408506
0.33397429 0.37177564 0.65743455
0.34669863 0.61523894 0.56806065
0.33268235 0.23489286 0.57326639
0.59248212 0.32566626 0.43962931
0.28283206 0.52239594 0.69253468
0.50276133 0.64035038 0.42509765
0.33082729 0.11661933 0.66265772
0.21611402 0.23253981 0.48229092
0.66061443 0.25142438 0.32853254
0.69121242 0.33188308 0.55077779
0.13622377 0.52623412 0.69825192
0.34043345 0.56359346 0.82025461
0.37824998 0.76639133 0.42579760
0.53912909 0.68474100 0.28440072
0.59326423 0.68348533 0.53418430
0.33030494 0.70175539 0.50023511
position of ions in cartesian coordinates (Angst):
4.69778610 2.26777390 4.83566450
5.32503130 4.76753320 4.04085060
3.33974290 3.71775640 6.57434550
3.46698630 6.15238940 5.68060650
3.32682350 2.34892860 5.73266390
5.92482120 3.25666260 4.39629310
2.82832060 5.22395940 6.92534680
5.02761330 6.40350380 4.25097650
3.30827290 1.16619330 6.62657720
2.16114020 2.32539810 4.82290920
6.60614430 2.51424380 3.28532540
6.91212420 3.31883080 5.50777790
1.36223770 5.26234120 6.98251920
3.40433450 5.63593460 8.20254610
3.78249980 7.66391330 4.25797600
5.39129090 6.84741000 2.84400720
5.93264230 6.83485330 5.34184300
3.30304940 7.01755390 5.00235110
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4064 (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) : 0.3712768E+03 (-0.1430583E+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 = 1107.03300300
-Hartree energ DENC = -2901.41030753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50696457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00252952
eigenvalues EBANDS = -267.57511280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.27683572 eV
energy without entropy = 371.27936524 energy(sigma->0) = 371.27767889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3668783E+03 (-0.3555880E+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 = 1107.03300300
-Hartree energ DENC = -2901.41030753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50696457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00228581
eigenvalues EBANDS = -634.45820401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.39855984 eV
energy without entropy = 4.39627403 energy(sigma->0) = 4.39779790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.9758019E+02 (-0.9718472E+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 = 1107.03300300
-Hartree energ DENC = -2901.41030753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50696457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01190439
eigenvalues EBANDS = -732.04801036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.18162794 eV
energy without entropy = -93.19353233 energy(sigma->0) = -93.18559607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5049397E+01 (-0.5033833E+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 = 1107.03300300
-Hartree energ DENC = -2901.41030753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50696457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161758
eigenvalues EBANDS = -737.09712037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.23102475 eV
energy without entropy = -98.24264233 energy(sigma->0) = -98.23489728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1079569E+00 (-0.1079190E+00)
number of electron 49.9999899 magnetization
augmentation part 2.6744050 magnetization
Broyden mixing:
rms(total) = 0.22000E+01 rms(broyden)= 0.21992E+01
rms(prec ) = 0.27031E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -2901.41030753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50696457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161491
eigenvalues EBANDS = -737.20507457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.33898163 eV
energy without entropy = -98.35059653 energy(sigma->0) = -98.34285326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8364328E+01 (-0.2980133E+01)
number of electron 49.9999916 magnetization
augmentation part 2.1071404 magnetization
Broyden mixing:
rms(total) = 0.11385E+01 rms(broyden)= 0.11381E+01
rms(prec ) = 0.12714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3002.51760704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05876755
PAW double counting = 3072.86138573 -3011.20358888
entropy T*S EENTRO = 0.01388814
eigenvalues EBANDS = -632.85565379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97465408 eV
energy without entropy = -89.98854223 energy(sigma->0) = -89.97928346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8207624E+00 (-0.1680131E+00)
number of electron 49.9999918 magnetization
augmentation part 2.0250958 magnetization
Broyden mixing:
rms(total) = 0.47262E+00 rms(broyden)= 0.47255E+00
rms(prec ) = 0.57901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.1069 1.4222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3027.06964210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01321534
PAW double counting = 4622.01851268 -4560.45342474
entropy T*S EENTRO = 0.01702955
eigenvalues EBANDS = -609.34773664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15389170 eV
energy without entropy = -89.17092125 energy(sigma->0) = -89.15956822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3796395E+00 (-0.5900755E-01)
number of electron 49.9999917 magnetization
augmentation part 2.0464585 magnetization
Broyden mixing:
rms(total) = 0.16472E+00 rms(broyden)= 0.16471E+00
rms(prec ) = 0.22766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
2.1457 1.0967 1.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3042.82200346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25108347
PAW double counting = 5327.77050877 -5266.20602303
entropy T*S EENTRO = 0.01977397
eigenvalues EBANDS = -594.45574613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77425220 eV
energy without entropy = -88.79402617 energy(sigma->0) = -88.78084353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9048233E-01 (-0.1354357E-01)
number of electron 49.9999917 magnetization
augmentation part 2.0456153 magnetization
Broyden mixing:
rms(total) = 0.45379E-01 rms(broyden)= 0.45357E-01
rms(prec ) = 0.90532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
2.3154 1.0671 1.0671 1.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3058.94194730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22252227
PAW double counting = 5601.99201739 -5540.48572924
entropy T*S EENTRO = 0.02098727
eigenvalues EBANDS = -579.15977446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68376988 eV
energy without entropy = -88.70475715 energy(sigma->0) = -88.69076563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1031205E-01 (-0.2253636E-02)
number of electron 49.9999917 magnetization
augmentation part 2.0396175 magnetization
Broyden mixing:
rms(total) = 0.28499E-01 rms(broyden)= 0.28492E-01
rms(prec ) = 0.59942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5877
2.3732 2.3732 0.9488 1.1216 1.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3065.76862718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49962199
PAW double counting = 5629.04083180 -5567.54158350
entropy T*S EENTRO = 0.02174189
eigenvalues EBANDS = -572.59359703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.67345783 eV
energy without entropy = -88.69519972 energy(sigma->0) = -88.68070513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.2360331E-02 (-0.1295696E-02)
number of electron 49.9999917 magnetization
augmentation part 2.0433256 magnetization
Broyden mixing:
rms(total) = 0.16117E-01 rms(broyden)= 0.16107E-01
rms(prec ) = 0.34449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
2.3685 2.3685 1.0124 1.0124 1.0946 1.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3070.23068755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56860583
PAW double counting = 5573.27530937 -5511.74221746
entropy T*S EENTRO = 0.02306751
eigenvalues EBANDS = -568.23805007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.67581816 eV
energy without entropy = -88.69888567 energy(sigma->0) = -88.68350733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.2154873E-02 (-0.3095961E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0398595 magnetization
Broyden mixing:
rms(total) = 0.10264E-01 rms(broyden)= 0.10260E-01
rms(prec ) = 0.24523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
2.8052 2.4486 0.9099 1.0773 1.0773 1.2748 1.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3072.25763298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63445636
PAW double counting = 5584.18323728 -5522.65312376
entropy T*S EENTRO = 0.02296805
eigenvalues EBANDS = -566.27603217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.67797304 eV
energy without entropy = -88.70094108 energy(sigma->0) = -88.68562905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4063996E-02 (-0.3276499E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0423622 magnetization
Broyden mixing:
rms(total) = 0.94427E-02 rms(broyden)= 0.94379E-02
rms(prec ) = 0.16448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
3.2429 2.5330 1.9130 0.9130 1.0881 1.0881 1.0170 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3073.86423503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63567284
PAW double counting = 5567.38646672 -5505.84057095
entropy T*S EENTRO = 0.02276764
eigenvalues EBANDS = -564.69029246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68203703 eV
energy without entropy = -88.70480468 energy(sigma->0) = -88.68962625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2706246E-02 (-0.5910025E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0411969 magnetization
Broyden mixing:
rms(total) = 0.47299E-02 rms(broyden)= 0.47288E-02
rms(prec ) = 0.91563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7291
4.4112 2.6137 2.1557 1.1672 1.1672 1.0921 1.0921 0.8860 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3075.01733720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65681484
PAW double counting = 5569.88037324 -5508.33523679
entropy T*S EENTRO = 0.02301747
eigenvalues EBANDS = -563.56052905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68474328 eV
energy without entropy = -88.70776075 energy(sigma->0) = -88.69241577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3060564E-02 (-0.1250750E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0398958 magnetization
Broyden mixing:
rms(total) = 0.48827E-02 rms(broyden)= 0.48783E-02
rms(prec ) = 0.71962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8111
5.4925 2.7103 2.2295 1.5327 0.9170 0.9758 1.0707 1.0707 1.0561 1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3075.63916870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66304607
PAW double counting = 5572.10174584 -5510.55794824
entropy T*S EENTRO = 0.02321057
eigenvalues EBANDS = -562.94684358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68780384 eV
energy without entropy = -88.71101441 energy(sigma->0) = -88.69554070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1694479E-02 (-0.3636607E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0410045 magnetization
Broyden mixing:
rms(total) = 0.21065E-02 rms(broyden)= 0.21046E-02
rms(prec ) = 0.33871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7609
5.7700 2.5363 2.5363 1.5472 1.0727 1.0727 1.0383 1.0383 0.9581 0.9581
0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3075.59035114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65122381
PAW double counting = 5570.22397062 -5508.67807663
entropy T*S EENTRO = 0.02295930
eigenvalues EBANDS = -562.98737848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68949832 eV
energy without entropy = -88.71245762 energy(sigma->0) = -88.69715142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7017691E-03 (-0.1947327E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0408380 magnetization
Broyden mixing:
rms(total) = 0.18842E-02 rms(broyden)= 0.18829E-02
rms(prec ) = 0.28392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
6.6926 2.9820 2.4031 2.0671 1.0029 1.0029 0.9361 0.9672 1.1465 1.1465
1.0501 1.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3075.67544959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65381096
PAW double counting = 5572.91415813 -5511.36931047
entropy T*S EENTRO = 0.02292500
eigenvalues EBANDS = -562.90448832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69020009 eV
energy without entropy = -88.71312509 energy(sigma->0) = -88.69784176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.6272461E-03 (-0.7722919E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0409759 magnetization
Broyden mixing:
rms(total) = 0.11382E-02 rms(broyden)= 0.11376E-02
rms(prec ) = 0.16464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8895
7.0529 3.4176 2.6318 2.0931 1.3737 1.0186 1.0186 1.0652 1.0652 0.9283
0.9283 0.9853 0.9853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3075.61214483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64811273
PAW double counting = 5571.96893634 -5510.42376865
entropy T*S EENTRO = 0.02300540
eigenvalues EBANDS = -562.96312252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69082734 eV
energy without entropy = -88.71383274 energy(sigma->0) = -88.69849580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2248737E-03 (-0.4459260E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0407890 magnetization
Broyden mixing:
rms(total) = 0.73125E-03 rms(broyden)= 0.73044E-03
rms(prec ) = 0.99419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
7.2365 3.8022 2.5813 2.2699 1.6160 0.9745 0.9745 1.1279 1.1279 1.0595
1.0595 0.9177 0.9177 0.8019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3075.64535825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64975012
PAW double counting = 5572.82629297 -5511.28164827
entropy T*S EENTRO = 0.02303238
eigenvalues EBANDS = -562.93127536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69105221 eV
energy without entropy = -88.71408459 energy(sigma->0) = -88.69872967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9110407E-04 (-0.1012255E-05)
number of electron 49.9999917 magnetization
augmentation part 2.0407849 magnetization
Broyden mixing:
rms(total) = 0.29332E-03 rms(broyden)= 0.29307E-03
rms(prec ) = 0.44542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.5607 4.3104 2.6283 2.4450 1.9158 1.0025 1.0025 1.0993 1.0993 0.9254
0.9254 1.0763 1.0763 1.0450 1.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3075.62411684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64879244
PAW double counting = 5572.49942028 -5510.95464570
entropy T*S EENTRO = 0.02299521
eigenvalues EBANDS = -562.95174291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69114331 eV
energy without entropy = -88.71413852 energy(sigma->0) = -88.69880838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.6757704E-04 (-0.1412679E-05)
number of electron 49.9999917 magnetization
augmentation part 2.0408238 magnetization
Broyden mixing:
rms(total) = 0.38990E-03 rms(broyden)= 0.38958E-03
rms(prec ) = 0.49786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9214
7.7267 4.5534 2.6270 2.6270 1.9297 1.4244 0.9821 0.9821 1.1271 1.1271
1.0575 1.0575 0.9322 0.8540 0.8669 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3075.60871468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64845661
PAW double counting = 5572.11656124 -5510.57162736
entropy T*S EENTRO = 0.02297745
eigenvalues EBANDS = -562.96701834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69121089 eV
energy without entropy = -88.71418834 energy(sigma->0) = -88.69887004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1412145E-04 (-0.1918900E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0408324 magnetization
Broyden mixing:
rms(total) = 0.28801E-03 rms(broyden)= 0.28798E-03
rms(prec ) = 0.36984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9292
7.8196 4.6942 2.7114 2.6287 1.8917 1.6183 1.0213 1.0213 1.1925 1.1925
1.0643 1.0643 1.0437 1.0437 0.9306 0.9297 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3075.60500048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64825308
PAW double counting = 5571.87129150 -5510.32631471
entropy T*S EENTRO = 0.02299143
eigenvalues EBANDS = -562.97060003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69122501 eV
energy without entropy = -88.71421644 energy(sigma->0) = -88.69888882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.8305371E-05 (-0.3564362E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0408324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.03300300
-Hartree energ DENC = -3075.61267680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64860865
PAW double counting = 5571.88611918 -5510.34117657
entropy T*S EENTRO = 0.02301636
eigenvalues EBANDS = -562.96327834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69123332 eV
energy without entropy = -88.71424968 energy(sigma->0) = -88.69890544
--------------------------------------------------------------------------------------------------------
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 -79.4317 2 -79.5229 3 -79.8369 4 -79.8679 5 -92.9312
6 -93.0045 7 -93.2906 8 -93.5154 9 -39.5250 10 -39.4993
11 -39.4663 12 -39.4074 13 -40.0554 14 -39.9498 15 -39.6215
16 -39.4117 17 -39.7283 18 -42.5879
E-fermi : -5.4919 XC(G=0): -2.5945 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3477 2.00000
2 -23.7580 2.00000
3 -23.6319 2.00000
4 -23.1292 2.00000
5 -14.6058 2.00000
6 -13.3403 2.00000
7 -13.2193 2.00000
8 -11.5000 2.00000
9 -10.5234 2.00000
10 -10.0287 2.00000
11 -9.4621 2.00000
12 -9.3017 2.00000
13 -9.0148 2.00000
14 -8.8265 2.00000
15 -8.4135 2.00000
16 -8.1505 2.00000
17 -7.9240 2.00000
18 -7.3003 2.00000
19 -7.2710 2.00000
20 -6.9518 2.00000
21 -6.8897 2.00000
22 -6.2820 2.00000
23 -6.1617 2.00002
24 -5.7918 2.05531
25 -5.6399 1.94633
26 -0.6604 -0.00000
27 0.0358 0.00000
28 0.4141 0.00000
29 0.7031 0.00000
30 0.7153 0.00000
31 0.9835 0.00000
32 1.3627 0.00000
33 1.5661 0.00000
34 1.6387 0.00000
35 1.6789 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3481 2.00000
2 -23.7585 2.00000
3 -23.6323 2.00000
4 -23.1297 2.00000
5 -14.6060 2.00000
6 -13.3406 2.00000
7 -13.2195 2.00000
8 -11.5006 2.00000
9 -10.5221 2.00000
10 -10.0302 2.00000
11 -9.4622 2.00000
12 -9.3029 2.00000
13 -9.0153 2.00000
14 -8.8258 2.00000
15 -8.4137 2.00000
16 -8.1511 2.00000
17 -7.9255 2.00000
18 -7.3009 2.00000
19 -7.2720 2.00000
20 -6.9538 2.00000
21 -6.8909 2.00000
22 -6.2810 2.00000
23 -6.1616 2.00002
24 -5.7951 2.05382
25 -5.6417 1.95175
26 -0.6423 -0.00000
27 0.1835 0.00000
28 0.4376 0.00000
29 0.6026 0.00000
30 0.6964 0.00000
31 0.9698 0.00000
32 1.0871 0.00000
33 1.4579 0.00000
34 1.6169 0.00000
35 1.7284 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3481 2.00000
2 -23.7584 2.00000
3 -23.6323 2.00000
4 -23.1298 2.00000
5 -14.6051 2.00000
6 -13.3423 2.00000
7 -13.2202 2.00000
8 -11.4984 2.00000
9 -10.5191 2.00000
10 -10.0293 2.00000
11 -9.4659 2.00000
12 -9.3105 2.00000
13 -9.0157 2.00000
14 -8.8257 2.00000
15 -8.4135 2.00000
16 -8.1520 2.00000
17 -7.9241 2.00000
18 -7.3018 2.00000
19 -7.2626 2.00000
20 -6.9483 2.00000
21 -6.8866 2.00000
22 -6.2819 2.00000
23 -6.1593 2.00003
24 -5.8089 2.04750
25 -5.6407 1.94881
26 -0.6324 -0.00000
27 0.0557 0.00000
28 0.3549 0.00000
29 0.6899 0.00000
30 0.9635 0.00000
31 0.9912 0.00000
32 1.2273 0.00000
33 1.3535 0.00000
34 1.4976 0.00000
35 1.6203 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3482 2.00000
2 -23.7584 2.00000
3 -23.6322 2.00000
4 -23.1297 2.00000
5 -14.6060 2.00000
6 -13.3405 2.00000
7 -13.2195 2.00000
8 -11.5005 2.00000
9 -10.5231 2.00000
10 -10.0292 2.00000
11 -9.4627 2.00000
12 -9.3021 2.00000
13 -9.0167 2.00000
14 -8.8266 2.00000
15 -8.4129 2.00000
16 -8.1518 2.00000
17 -7.9249 2.00000
18 -7.3007 2.00000
19 -7.2721 2.00000
20 -6.9527 2.00000
21 -6.8894 2.00000
22 -6.2843 2.00000
23 -6.1625 2.00002
24 -5.7918 2.05533
25 -5.6401 1.94699
26 -0.6565 -0.00000
27 0.1242 0.00000
28 0.4173 0.00000
29 0.5866 0.00000
30 0.8525 0.00000
31 0.9953 0.00000
32 1.1603 0.00000
33 1.3995 0.00000
34 1.6293 0.00000
35 1.7238 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3481 2.00000
2 -23.7584 2.00000
3 -23.6323 2.00000
4 -23.1297 2.00000
5 -14.6051 2.00000
6 -13.3424 2.00000
7 -13.2203 2.00000
8 -11.4984 2.00000
9 -10.5175 2.00000
10 -10.0302 2.00000
11 -9.4654 2.00000
12 -9.3113 2.00000
13 -9.0157 2.00000
14 -8.8246 2.00000
15 -8.4132 2.00000
16 -8.1521 2.00000
17 -7.9249 2.00000
18 -7.3015 2.00000
19 -7.2627 2.00000
20 -6.9496 2.00000
21 -6.8870 2.00000
22 -6.2802 2.00000
23 -6.1584 2.00003
24 -5.8114 2.04633
25 -5.6418 1.95203
26 -0.6182 -0.00000
27 0.1784 0.00000
28 0.4434 0.00000
29 0.6283 0.00000
30 0.8134 0.00000
31 1.0303 0.00000
32 1.1490 0.00000
33 1.3261 0.00000
34 1.4446 0.00000
35 1.5112 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3480 2.00000
2 -23.7586 2.00000
3 -23.6323 2.00000
4 -23.1297 2.00000
5 -14.6051 2.00000
6 -13.3422 2.00000
7 -13.2202 2.00000
8 -11.4983 2.00000
9 -10.5186 2.00000
10 -10.0293 2.00000
11 -9.4660 2.00000
12 -9.3105 2.00000
13 -9.0171 2.00000
14 -8.8254 2.00000
15 -8.4124 2.00000
16 -8.1530 2.00000
17 -7.9240 2.00000
18 -7.3012 2.00000
19 -7.2629 2.00000
20 -6.9486 2.00000
21 -6.8851 2.00000
22 -6.2836 2.00000
23 -6.1594 2.00002
24 -5.8082 2.04784
25 -5.6403 1.94738
26 -0.6378 -0.00000
27 0.0988 0.00000
28 0.4765 0.00000
29 0.6900 0.00000
30 0.9151 0.00000
31 0.9848 0.00000
32 1.1517 0.00000
33 1.3548 0.00000
34 1.3793 0.00000
35 1.6573 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3481 2.00000
2 -23.7584 2.00000
3 -23.6323 2.00000
4 -23.1297 2.00000
5 -14.6060 2.00000
6 -13.3406 2.00000
7 -13.2195 2.00000
8 -11.5007 2.00000
9 -10.5215 2.00000
10 -10.0302 2.00000
11 -9.4623 2.00000
12 -9.3030 2.00000
13 -9.0168 2.00000
14 -8.8252 2.00000
15 -8.4126 2.00000
16 -8.1519 2.00000
17 -7.9259 2.00000
18 -7.3004 2.00000
19 -7.2723 2.00000
20 -6.9537 2.00000
21 -6.8895 2.00000
22 -6.2828 2.00000
23 -6.1615 2.00002
24 -5.7945 2.05412
25 -5.6411 1.94983
26 -0.6466 -0.00000
27 0.2415 0.00000
28 0.4488 0.00000
29 0.6491 0.00000
30 0.7708 0.00000
31 0.9535 0.00000
32 1.1910 0.00000
33 1.3511 0.00000
34 1.4656 0.00000
35 1.6425 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3477 2.00000
2 -23.7581 2.00000
3 -23.6319 2.00000
4 -23.1293 2.00000
5 -14.6049 2.00000
6 -13.3421 2.00000
7 -13.2199 2.00000
8 -11.4981 2.00000
9 -10.5168 2.00000
10 -10.0299 2.00000
11 -9.4653 2.00000
12 -9.3109 2.00000
13 -9.0170 2.00000
14 -8.8238 2.00000
15 -8.4118 2.00000
16 -8.1527 2.00000
17 -7.9245 2.00000
18 -7.3005 2.00000
19 -7.2624 2.00000
20 -6.9488 2.00000
21 -6.8852 2.00000
22 -6.2814 2.00000
23 -6.1579 2.00003
24 -5.8100 2.04697
25 -5.6409 1.94945
26 -0.6283 -0.00000
27 0.2051 0.00000
28 0.5279 0.00000
29 0.6352 0.00000
30 0.8905 0.00000
31 1.0897 0.00000
32 1.1922 0.00000
33 1.2719 0.00000
34 1.3582 0.00000
35 1.5813 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
13.636 -16.705 -0.051 -0.022 0.007 0.064 0.027 -0.009
-16.705 20.494 0.065 0.028 -0.009 -0.082 -0.035 0.011
-0.051 0.065 -10.204 0.014 -0.039 12.596 -0.018 0.052
-0.022 0.028 0.014 -10.199 0.061 -0.018 12.590 -0.082
0.007 -0.009 -0.039 0.061 -10.285 0.052 -0.082 12.704
0.064 -0.082 12.596 -0.018 0.052 -15.467 0.025 -0.070
0.027 -0.035 -0.018 12.590 -0.082 0.025 -15.459 0.110
-0.009 0.011 0.052 -0.082 12.704 -0.070 0.110 -15.613
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.180 0.074 -0.022 0.073 0.030 -0.009
0.576 0.143 0.165 0.070 -0.022 0.033 0.014 -0.004
0.180 0.165 2.287 -0.021 0.075 0.293 -0.017 0.053
0.074 0.070 -0.021 2.301 -0.121 -0.017 0.291 -0.083
-0.022 -0.022 0.075 -0.121 2.453 0.053 -0.083 0.404
0.073 0.033 0.293 -0.017 0.053 0.042 -0.005 0.015
0.030 0.014 -0.017 0.291 -0.083 -0.005 0.043 -0.023
-0.009 -0.004 0.053 -0.083 0.404 0.015 -0.023 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 -24.23364 1308.15675 -176.89225 -91.75327 -76.51456 -712.89513
Hartree 734.84098 1706.32487 634.45296 -56.21455 -46.09921 -489.40661
E(xc) -204.18010 -203.24158 -204.26791 -0.11007 -0.41000 -0.72469
Local -1293.61014 -3564.69454 -1049.10783 143.67841 116.49156 1185.16657
n-local 14.00695 14.82498 16.40622 -1.11499 2.05581 1.68976
augment 7.82896 6.43518 7.75631 0.48999 0.13391 0.49458
Kinetic 754.91560 720.64767 761.58702 7.92346 5.03438 16.21062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8983251 -4.0136055 -2.5324153 2.8989907 0.6918939 0.5351010
in kB -4.6436307 -6.4305078 -4.0573784 4.6446971 1.1085367 0.8573266
external PRESSURE = -5.0438390 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
-----------------------------------------------------------------------------------------------
-.432E+02 0.204E+03 0.689E+02 0.460E+02 -.225E+03 -.778E+02 -.296E+01 0.207E+02 0.892E+01 0.441E-03 -.177E-03 -.439E-03
-.833E+02 -.356E+02 0.149E+03 0.790E+02 0.348E+02 -.160E+03 0.420E+01 0.551E+00 0.111E+02 0.544E-03 0.365E-03 -.197E-03
0.531E+02 0.603E+02 -.165E+03 -.422E+02 -.617E+02 0.175E+03 -.110E+02 0.188E+01 -.921E+01 -.832E-04 -.693E-04 0.199E-04
0.695E+02 -.138E+03 -.292E+02 -.599E+02 0.137E+03 0.257E+02 -.983E+01 0.303E+00 0.339E+01 0.101E-03 0.367E-03 -.743E-04
0.120E+03 0.150E+03 -.185E+02 -.122E+03 -.152E+03 0.180E+02 0.239E+01 0.959E+00 -.871E-01 0.517E-03 -.465E-04 -.313E-03
-.174E+03 0.554E+02 0.499E+02 0.177E+03 -.587E+02 -.481E+02 -.349E+01 0.352E+01 -.188E+01 0.391E-04 -.747E-03 0.978E-04
0.113E+03 -.711E+02 -.148E+03 -.115E+03 0.711E+02 0.151E+03 0.224E+01 0.824E-01 -.396E+01 -.201E-03 -.170E-03 0.368E-03
-.414E+02 -.145E+03 0.649E+02 0.529E+02 0.148E+03 -.675E+02 -.113E+02 -.368E+01 0.244E+01 0.298E-03 0.722E-03 -.333E-03
0.106E+02 0.417E+02 -.299E+02 -.106E+02 -.442E+02 0.320E+02 0.290E-01 0.258E+01 -.191E+01 -.277E-05 -.727E-04 -.792E-05
0.465E+02 0.170E+02 0.265E+02 -.492E+02 -.170E+02 -.286E+02 0.251E+01 0.716E-01 0.199E+01 -.338E-04 -.309E-04 -.336E-04
-.329E+02 0.244E+02 0.364E+02 0.341E+02 -.255E+02 -.388E+02 -.143E+01 0.164E+01 0.223E+01 0.349E-04 -.274E-04 0.736E-06
-.466E+02 0.617E+01 -.275E+02 0.487E+02 -.583E+01 0.299E+02 -.210E+01 -.605E-01 -.234E+01 0.333E-04 -.144E-04 -.466E-04
0.512E+02 -.812E+01 -.156E+02 -.549E+02 0.833E+01 0.156E+02 0.329E+01 -.500E-01 -.162E+00 -.754E-04 0.900E-05 0.437E-04
-.606E+01 -.181E+02 -.505E+02 0.760E+01 0.192E+02 0.538E+02 -.133E+01 -.940E+00 -.294E+01 0.491E-05 0.434E-04 0.750E-04
0.117E+02 -.428E+02 0.248E+02 -.114E+02 0.442E+02 -.262E+02 0.440E+00 -.192E+01 0.862E+00 0.993E-04 0.860E-04 -.885E-04
-.141E+02 -.249E+02 0.425E+02 0.147E+02 0.257E+02 -.449E+02 -.693E+00 -.841E+00 0.272E+01 0.321E-04 0.740E-04 0.197E-04
-.395E+02 -.289E+02 -.231E+02 0.415E+02 0.301E+02 0.253E+02 -.194E+01 -.865E+00 -.240E+01 0.120E-04 0.568E-04 -.734E-04
0.347E+02 -.678E+02 0.345E+02 -.361E+02 0.701E+02 -.353E+02 0.121E+01 -.257E+01 0.165E+01 0.785E-05 0.319E-03 -.234E-03
-----------------------------------------------------------------------------------------------
0.297E+02 -.214E+02 -.104E+02 0.355E-13 -.426E-13 -.639E-13 -.297E+02 0.214E+02 0.104E+02 0.177E-02 0.687E-03 -.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69779 2.26777 4.83566 -0.181482 -0.141150 0.005315
5.32503 4.76753 4.04085 -0.113556 -0.243837 0.041784
3.33974 3.71776 6.57435 -0.104820 0.488652 0.916207
3.46699 6.15239 5.68061 -0.272692 -0.206646 -0.119891
3.32682 2.34893 5.73266 0.086583 -0.938908 -0.612372
5.92482 3.25666 4.39629 0.015827 0.218785 -0.015497
2.82832 5.22396 6.92535 0.499448 0.056238 -0.798485
5.02761 6.40350 4.25098 0.145543 0.119855 -0.082243
3.30827 1.16619 6.62658 0.004544 0.005305 0.135977
2.16114 2.32540 4.82291 -0.190682 0.023560 -0.112274
6.60614 2.51424 3.28533 -0.210683 0.497954 -0.168860
6.91212 3.31883 5.50778 -0.018510 0.282069 0.114564
1.36224 5.26234 6.98252 -0.386132 0.151612 -0.137093
3.40433 5.63593 8.20255 0.215534 0.149694 0.383711
3.78250 7.66391 4.25798 0.664563 -0.448720 -0.553310
5.39129 6.84741 2.84401 -0.055000 -0.048281 0.349747
5.93264 6.83485 5.34184 0.068030 0.341584 -0.159110
3.30305 7.01755 5.00235 -0.166517 -0.307766 0.811832
-----------------------------------------------------------------------------------
total drift: -0.011226 -0.007001 -0.020249
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.6912333173 eV
energy without entropy= -88.7142496762 energy(sigma->0) = -88.69890544
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.006 4.220
2 1.233 2.956 0.004 4.193
3 1.233 3.003 0.005 4.241
4 1.249 2.924 0.005 4.178
5 0.675 0.981 0.327 1.982
6 0.668 0.946 0.300 1.914
7 0.677 0.964 0.297 1.938
8 0.666 0.855 0.216 1.737
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.155
11 0.151 0.001 0.000 0.151
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.155 0.001 0.000 0.156
15 0.145 0.001 0.000 0.146
16 0.147 0.001 0.000 0.148
17 0.151 0.001 0.000 0.152
18 0.119 0.005 0.000 0.124
--------------------------------------------------
tot 9.12 15.62 1.16 25.90
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.115
User time (sec): 162.263
System time (sec): 0.852
Elapsed time (sec): 163.230
Maximum memory used (kb): 889252.
Average memory used (kb): N/A
Minor page faults: 173450
Major page faults: 0
Voluntary context switches: 2453