./iterations/neb0_image04_iter1_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:29:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.234 0.481- 5 1.64 6 1.64
2 0.566 0.464 0.377- 8 1.62 6 1.64
3 0.329 0.372 0.664- 7 1.56 5 1.64
4 0.306 0.621 0.604- 7 1.55
5 0.330 0.239 0.569- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.604 0.317 0.437- 11 1.47 12 1.48 2 1.64 1 1.64
7 0.275 0.511 0.709- 13 1.45 14 1.46 4 1.55 3 1.56
8 0.524 0.620 0.397- 16 1.35 17 1.41 2 1.62
9 0.326 0.120 0.656- 5 1.48
10 0.216 0.243 0.475- 5 1.48
11 0.669 0.240 0.329- 6 1.47
12 0.692 0.334 0.555- 6 1.48
13 0.131 0.503 0.716- 7 1.45
14 0.343 0.546 0.834- 7 1.46
15 0.361 0.767 0.358-
16 0.568 0.693 0.292- 8 1.35
17 0.577 0.680 0.513- 8 1.41
18 0.326 0.767 0.567-
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)
0.469017830 0.233946670 0.480887130
0.565545910 0.464421320 0.377384990
0.328672450 0.371815510 0.664121590
0.305726540 0.621308160 0.603580750
0.330471120 0.239067120 0.568628650
0.603542470 0.316843610 0.436660740
0.275231050 0.511399190 0.708603860
0.523922380 0.620074670 0.396839870
0.326470120 0.119846110 0.655583300
0.215758000 0.243161440 0.475208330
0.668972310 0.240355950 0.328851460
0.691688310 0.333569800 0.554545210
0.130560740 0.503352390 0.716175350
0.342980380 0.545725150 0.833814140
0.360729250 0.767266570 0.358160270
0.567872910 0.692716520 0.291655630
0.576557640 0.680258550 0.513414440
0.326366730 0.767389220 0.566942290
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)
0.46901783 0.23394667 0.48088713
0.56554591 0.46442132 0.37738499
0.32867245 0.37181551 0.66412159
0.30572654 0.62130816 0.60358075
0.33047112 0.23906712 0.56862865
0.60354247 0.31684361 0.43666074
0.27523105 0.51139919 0.70860386
0.52392238 0.62007467 0.39683987
0.32647012 0.11984611 0.65558330
0.21575800 0.24316144 0.47520833
0.66897231 0.24035595 0.32885146
0.69168831 0.33356980 0.55454521
0.13056074 0.50335239 0.71617535
0.34298038 0.54572515 0.83381414
0.36072925 0.76726657 0.35816027
0.56787291 0.69271652 0.29165563
0.57655764 0.68025855 0.51341444
0.32636673 0.76738922 0.56694229
position of ions in cartesian coordinates (Angst):
4.69017830 2.33946670 4.80887130
5.65545910 4.64421320 3.77384990
3.28672450 3.71815510 6.64121590
3.05726540 6.21308160 6.03580750
3.30471120 2.39067120 5.68628650
6.03542470 3.16843610 4.36660740
2.75231050 5.11399190 7.08603860
5.23922380 6.20074670 3.96839870
3.26470120 1.19846110 6.55583300
2.15758000 2.43161440 4.75208330
6.68972310 2.40355950 3.28851460
6.91688310 3.33569800 5.54545210
1.30560740 5.03352390 7.16175350
3.42980380 5.45725150 8.33814140
3.60729250 7.67266570 3.58160270
5.67872910 6.92716520 2.91655630
5.76557640 6.80258550 5.13414440
3.26366730 7.67389220 5.66942290
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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 : 624
total energy-change (2. order) : 0.3708336E+03 (-0.1426345E+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 = 926.28209804
-Hartree energ DENC = -2721.33620916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52948086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00204715
eigenvalues EBANDS = -266.36862760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.83360728 eV
energy without entropy = 370.83156013 energy(sigma->0) = 370.83292490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3612889E+03 (-0.3487231E+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 = 926.28209804
-Hartree energ DENC = -2721.33620916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52948086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00426981
eigenvalues EBANDS = -627.65975241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.54470513 eV
energy without entropy = 9.54043532 energy(sigma->0) = 9.54328186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1005090E+03 (-0.9984096E+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 = 926.28209804
-Hartree energ DENC = -2721.33620916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52948086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01240523
eigenvalues EBANDS = -728.17688797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96429500 eV
energy without entropy = -90.97670023 energy(sigma->0) = -90.96843008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4483566E+01 (-0.4468700E+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 = 926.28209804
-Hartree energ DENC = -2721.33620916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52948086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -732.65964561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44786081 eV
energy without entropy = -95.45945788 energy(sigma->0) = -95.45172650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8913928E-01 (-0.8910970E-01)
number of electron 49.9999922 magnetization
augmentation part 2.6769866 magnetization
Broyden mixing:
rms(total) = 0.23497E+01 rms(broyden)= 0.23488E+01
rms(prec ) = 0.28900E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2721.33620916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52948086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -732.74878438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53700008 eV
energy without entropy = -95.54859665 energy(sigma->0) = -95.54086561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.9515513E+01 (-0.3255141E+01)
number of electron 49.9999930 magnetization
augmentation part 2.0517892 magnetization
Broyden mixing:
rms(total) = 0.12304E+01 rms(broyden)= 0.12298E+01
rms(prec ) = 0.13660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
1.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2827.65820380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.30943099
PAW double counting = 3224.56959732 -3163.04179053
entropy T*S EENTRO = 0.01185050
eigenvalues EBANDS = -622.12962092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.02148720 eV
energy without entropy = -86.03333770 energy(sigma->0) = -86.02543737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9295055E+00 (-0.2037133E+00)
number of electron 49.9999929 magnetization
augmentation part 2.0049399 magnetization
Broyden mixing:
rms(total) = 0.51767E+00 rms(broyden)= 0.51761E+00
rms(prec ) = 0.62541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.0111 1.5455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2846.11545671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.92619196
PAW double counting = 4872.44150794 -4810.96746963
entropy T*S EENTRO = 0.01161323
eigenvalues EBANDS = -604.30561771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.09198168 eV
energy without entropy = -85.10359491 energy(sigma->0) = -85.09585276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4164637E+00 (-0.8359150E-01)
number of electron 49.9999929 magnetization
augmentation part 2.0156017 magnetization
Broyden mixing:
rms(total) = 0.16917E+00 rms(broyden)= 0.16913E+00
rms(prec ) = 0.22898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
2.1383 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2863.93898711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.32554012
PAW double counting = 5855.34016799 -5793.92287842
entropy T*S EENTRO = 0.01969229
eigenvalues EBANDS = -587.41630209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.67551799 eV
energy without entropy = -84.69521027 energy(sigma->0) = -84.68208208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6798729E-01 (-0.2018736E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0097937 magnetization
Broyden mixing:
rms(total) = 0.81295E-01 rms(broyden)= 0.81202E-01
rms(prec ) = 0.12746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
2.1256 1.1708 0.8771 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2877.67940743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16948736
PAW double counting = 6172.18313235 -6110.81356626
entropy T*S EENTRO = 0.02528671
eigenvalues EBANDS = -574.40971266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60753070 eV
energy without entropy = -84.63281740 energy(sigma->0) = -84.61595960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7192072E-02 (-0.1819855E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0221025 magnetization
Broyden mixing:
rms(total) = 0.49201E-01 rms(broyden)= 0.49050E-01
rms(prec ) = 0.95178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
2.3422 1.4595 1.0765 1.0765 0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2879.05506452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22540304
PAW double counting = 6174.28303107 -6112.90965726
entropy T*S EENTRO = 0.02536598
eigenvalues EBANDS = -573.08666618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60033862 eV
energy without entropy = -84.62570461 energy(sigma->0) = -84.60879395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6133107E-02 (-0.3690194E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0106270 magnetization
Broyden mixing:
rms(total) = 0.32423E-01 rms(broyden)= 0.32394E-01
rms(prec ) = 0.57397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
2.3142 1.8123 1.0302 1.0302 0.6610 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2885.15950169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48941302
PAW double counting = 6226.86622222 -6165.50916791
entropy T*S EENTRO = 0.02361295
eigenvalues EBANDS = -567.22203335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.59420552 eV
energy without entropy = -84.61781847 energy(sigma->0) = -84.60207650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3928941E-03 (-0.4274472E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0094919 magnetization
Broyden mixing:
rms(total) = 0.18758E-01 rms(broyden)= 0.18753E-01
rms(prec ) = 0.40603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
2.5274 2.2781 1.1237 1.1237 0.8593 0.8593 0.4522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2886.06751639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49368937
PAW double counting = 6208.78394970 -6147.41689795
entropy T*S EENTRO = 0.02356692
eigenvalues EBANDS = -566.32863930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.59459841 eV
energy without entropy = -84.61816533 energy(sigma->0) = -84.60245405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.4128546E-02 (-0.1059913E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0145265 magnetization
Broyden mixing:
rms(total) = 0.16708E-01 rms(broyden)= 0.16691E-01
rms(prec ) = 0.27816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
2.4887 2.4887 1.2586 0.9523 0.9523 0.9217 0.9217 0.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2888.39819736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52768417
PAW double counting = 6174.04254590 -6112.65368525
entropy T*S EENTRO = 0.02353070
eigenvalues EBANDS = -564.05785436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.59872696 eV
energy without entropy = -84.62225766 energy(sigma->0) = -84.60657052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2642649E-02 (-0.1811948E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0126302 magnetization
Broyden mixing:
rms(total) = 0.86328E-02 rms(broyden)= 0.86312E-02
rms(prec ) = 0.16915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
3.0048 2.5238 1.8685 1.0480 1.0480 1.1126 0.8401 0.8401 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2889.71347883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55689433
PAW double counting = 6170.76035968 -6109.37359771
entropy T*S EENTRO = 0.02353779
eigenvalues EBANDS = -562.77233411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60136961 eV
energy without entropy = -84.62490739 energy(sigma->0) = -84.60921554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3297037E-02 (-0.2819192E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0113750 magnetization
Broyden mixing:
rms(total) = 0.80060E-02 rms(broyden)= 0.80004E-02
rms(prec ) = 0.12271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
3.9676 2.5310 2.1020 0.9629 0.9629 1.1492 1.1492 0.4508 0.8508 0.8508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2891.32211611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59362020
PAW double counting = 6182.79121059 -6121.40315303
entropy T*S EENTRO = 0.02354132
eigenvalues EBANDS = -561.20501886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60466664 eV
energy without entropy = -84.62820796 energy(sigma->0) = -84.61251375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1762563E-02 (-0.5176107E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0109572 magnetization
Broyden mixing:
rms(total) = 0.33610E-02 rms(broyden)= 0.33563E-02
rms(prec ) = 0.61743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
4.5973 2.5442 2.1516 1.0148 1.0148 1.2475 1.2475 0.4509 0.9198 0.9198
0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2891.66684009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59003842
PAW double counting = 6177.08787392 -6115.69769073
entropy T*S EENTRO = 0.02354149
eigenvalues EBANDS = -560.86060146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60642921 eV
energy without entropy = -84.62997070 energy(sigma->0) = -84.61427637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1214107E-02 (-0.3355163E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0119736 magnetization
Broyden mixing:
rms(total) = 0.22985E-02 rms(broyden)= 0.22959E-02
rms(prec ) = 0.38829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6706
5.7952 2.7949 2.2862 1.6882 1.0005 1.0005 0.4509 1.1836 1.0917 1.0917
0.8316 0.8316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2891.75704611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58531002
PAW double counting = 6174.44583655 -6113.05447811
entropy T*S EENTRO = 0.02353124
eigenvalues EBANDS = -560.76804614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60764331 eV
energy without entropy = -84.63117455 energy(sigma->0) = -84.61548706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.9476720E-03 (-0.8469238E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0119353 magnetization
Broyden mixing:
rms(total) = 0.11361E-02 rms(broyden)= 0.11356E-02
rms(prec ) = 0.18960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
6.3409 2.8689 2.4041 1.8710 1.0203 1.0203 1.1448 1.1448 1.1564 0.4509
0.8803 0.8803 0.8094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2891.85372117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58395561
PAW double counting = 6176.27600000 -6114.88522403
entropy T*S EENTRO = 0.02352732
eigenvalues EBANDS = -560.67037795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60859099 eV
energy without entropy = -84.63211831 energy(sigma->0) = -84.61643343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3323209E-03 (-0.3212726E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0118301 magnetization
Broyden mixing:
rms(total) = 0.55542E-03 rms(broyden)= 0.55451E-03
rms(prec ) = 0.10884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7986
7.1104 3.4307 2.4402 2.1595 1.5233 0.4509 1.0232 1.0232 1.1145 1.1145
1.1593 0.9057 0.8626 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2891.88086215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58402824
PAW double counting = 6177.49641109 -6116.10580550
entropy T*S EENTRO = 0.02352733
eigenvalues EBANDS = -560.64347156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60892331 eV
energy without entropy = -84.63245063 energy(sigma->0) = -84.61676575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.2783278E-03 (-0.2616759E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0118505 magnetization
Broyden mixing:
rms(total) = 0.34813E-03 rms(broyden)= 0.34789E-03
rms(prec ) = 0.55164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7903
7.2367 3.6908 2.5436 2.2888 1.7319 0.4509 1.0254 1.0254 1.0572 1.0572
1.0729 1.0729 0.9270 0.8368 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2891.85720407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58225377
PAW double counting = 6177.88633642 -6116.49551580
entropy T*S EENTRO = 0.02352817
eigenvalues EBANDS = -560.66584937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60920164 eV
energy without entropy = -84.63272981 energy(sigma->0) = -84.61704436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5846354E-04 (-0.3989874E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0118306 magnetization
Broyden mixing:
rms(total) = 0.26752E-03 rms(broyden)= 0.26748E-03
rms(prec ) = 0.39356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8648
7.5532 4.1746 2.6507 2.4246 1.8377 1.4504 1.0267 1.0267 1.1919 1.1919
0.4509 1.2588 1.0290 0.8630 0.8630 0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2891.86470114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58271625
PAW double counting = 6177.96146220 -6116.57070991
entropy T*S EENTRO = 0.02352792
eigenvalues EBANDS = -560.65880466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60926010 eV
energy without entropy = -84.63278802 energy(sigma->0) = -84.61710274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.4682331E-04 (-0.8215750E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0117820 magnetization
Broyden mixing:
rms(total) = 0.27247E-03 rms(broyden)= 0.27228E-03
rms(prec ) = 0.36254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
7.6618 4.4631 2.7443 2.4982 1.8295 1.4893 0.4509 1.0276 1.0276 1.0829
1.0829 1.1143 1.1143 0.9348 0.9348 0.8506 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2891.86400555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58289465
PAW double counting = 6177.69665894 -6116.30602340
entropy T*S EENTRO = 0.02352741
eigenvalues EBANDS = -560.65960822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60930692 eV
energy without entropy = -84.63283433 energy(sigma->0) = -84.61714939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5040667E-05 (-0.1301573E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0117820 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.28209804
-Hartree energ DENC = -2891.85712016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58255904
PAW double counting = 6177.49280698 -6116.10206236
entropy T*S EENTRO = 0.02352754
eigenvalues EBANDS = -560.66627224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.60931196 eV
energy without entropy = -84.63283950 energy(sigma->0) = -84.61715448
--------------------------------------------------------------------------------------------------------
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 -79.8903 2 -80.6284 3 -79.8136 4 -78.8268 5 -93.2205
6 -93.4758 7 -92.0974 8 -93.7455 9 -39.8303 10 -39.7663
11 -40.0118 12 -39.9537 13 -39.0347 14 -38.9261 15 -38.9087
16 -40.7179 17 -40.5891 18 -42.2225
E-fermi : -5.0122 XC(G=0): -2.6720 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7661 2.00000
2 -24.2825 2.00000
3 -23.7531 2.00000
4 -22.2228 2.00000
5 -14.5239 2.00000
6 -13.6494 2.00000
7 -12.4144 2.00000
8 -10.9459 2.00000
9 -10.4619 2.00000
10 -9.8582 2.00000
11 -9.7572 2.00000
12 -9.4824 2.00000
13 -9.1976 2.00000
14 -8.8122 2.00000
15 -8.5615 2.00000
16 -8.2987 2.00000
17 -8.1117 2.00000
18 -7.5479 2.00000
19 -7.2340 2.00000
20 -6.9550 2.00000
21 -6.5654 2.00000
22 -6.3272 2.00000
23 -6.2390 2.00000
24 -5.1898 2.01853
25 -5.1687 1.97063
26 -2.6837 -0.00000
27 -1.7145 -0.00000
28 0.0801 -0.00000
29 0.4233 0.00000
30 0.5879 0.00000
31 0.8374 0.00000
32 1.2225 0.00000
33 1.4086 0.00000
34 1.5010 0.00000
35 1.6063 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7665 2.00000
2 -24.2830 2.00000
3 -23.7536 2.00000
4 -22.2233 2.00000
5 -14.5242 2.00000
6 -13.6496 2.00000
7 -12.4149 2.00000
8 -10.9458 2.00000
9 -10.4616 2.00000
10 -9.8585 2.00000
11 -9.7589 2.00000
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13 -9.1977 2.00000
14 -8.8130 2.00000
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16 -8.2990 2.00000
17 -8.1135 2.00000
18 -7.5493 2.00000
19 -7.2349 2.00000
20 -6.9580 2.00000
21 -6.5634 2.00000
22 -6.3272 2.00000
23 -6.2420 2.00000
24 -5.1914 2.02132
25 -5.1693 1.97237
26 -2.6827 -0.00000
27 -1.7144 -0.00000
28 0.2059 -0.00000
29 0.4796 0.00000
30 0.6271 0.00000
31 0.8200 0.00000
32 1.0032 0.00000
33 1.2582 0.00000
34 1.5291 0.00000
35 1.7129 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.7666 2.00000
2 -24.2829 2.00000
3 -23.7536 2.00000
4 -22.2233 2.00000
5 -14.5238 2.00000
6 -13.6492 2.00000
7 -12.4163 2.00000
8 -10.9436 2.00000
9 -10.4727 2.00000
10 -9.8483 2.00000
11 -9.7576 2.00000
12 -9.4760 2.00000
13 -9.1966 2.00000
14 -8.8141 2.00000
15 -8.5819 2.00000
16 -8.3038 2.00000
17 -8.1107 2.00000
18 -7.5435 2.00000
19 -7.2342 2.00000
20 -6.9464 2.00000
21 -6.5656 2.00000
22 -6.3299 2.00000
23 -6.2214 2.00000
24 -5.1947 2.02696
25 -5.1720 1.97937
26 -2.7180 -0.00000
27 -1.7111 -0.00000
28 0.1279 -0.00000
29 0.4019 0.00000
30 0.5426 0.00000
31 1.0423 0.00000
32 1.1447 0.00000
33 1.2011 0.00000
34 1.4540 0.00000
35 1.6132 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7666 2.00000
2 -24.2830 2.00000
3 -23.7535 2.00000
4 -22.2233 2.00000
5 -14.5242 2.00000
6 -13.6497 2.00000
7 -12.4149 2.00000
8 -10.9461 2.00000
9 -10.4624 2.00000
10 -9.8585 2.00000
11 -9.7579 2.00000
12 -9.4832 2.00000
13 -9.1980 2.00000
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20 -6.9558 2.00000
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22 -6.3272 2.00000
23 -6.2398 2.00000
24 -5.1939 2.02564
25 -5.1675 1.96752
26 -2.6833 -0.00000
27 -1.7181 -0.00000
28 0.1934 -0.00000
29 0.4002 0.00000
30 0.6703 0.00000
31 0.8532 0.00000
32 1.0184 0.00000
33 1.2915 0.00000
34 1.5541 0.00000
35 1.6328 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.7665 2.00000
2 -24.2830 2.00000
3 -23.7535 2.00000
4 -22.2233 2.00000
5 -14.5238 2.00000
6 -13.6492 2.00000
7 -12.4164 2.00000
8 -10.9431 2.00000
9 -10.4719 2.00000
10 -9.8481 2.00000
11 -9.7588 2.00000
12 -9.4763 2.00000
13 -9.1964 2.00000
14 -8.8141 2.00000
15 -8.5805 2.00000
16 -8.3035 2.00000
17 -8.1116 2.00000
18 -7.5441 2.00000
19 -7.2345 2.00000
20 -6.9489 2.00000
21 -6.5629 2.00000
22 -6.3290 2.00000
23 -6.2238 2.00000
24 -5.1954 2.02806
25 -5.1720 1.97947
26 -2.7171 -0.00000
27 -1.7102 -0.00000
28 0.2431 -0.00000
29 0.4114 0.00000
30 0.8029 0.00000
31 0.9049 0.00000
32 1.0116 0.00000
33 1.2011 0.00000
34 1.3490 0.00000
35 1.4395 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.7665 2.00000
2 -24.2829 2.00000
3 -23.7536 2.00000
4 -22.2233 2.00000
5 -14.5238 2.00000
6 -13.6491 2.00000
7 -12.4164 2.00000
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18 -7.5446 2.00000
19 -7.2328 2.00000
20 -6.9466 2.00000
21 -6.5654 2.00000
22 -6.3291 2.00000
23 -6.2213 2.00000
24 -5.1982 2.03240
25 -5.1703 1.97508
26 -2.7172 -0.00000
27 -1.7149 -0.00000
28 0.2058 -0.00000
29 0.4060 0.00000
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31 0.9158 0.00000
32 1.0141 0.00000
33 1.2699 0.00000
34 1.4619 0.00000
35 1.5983 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7665 2.00000
2 -24.2829 2.00000
3 -23.7536 2.00000
4 -22.2233 2.00000
5 -14.5242 2.00000
6 -13.6496 2.00000
7 -12.4150 2.00000
8 -10.9457 2.00000
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10 -9.8584 2.00000
11 -9.7592 2.00000
12 -9.4834 2.00000
13 -9.1977 2.00000
14 -8.8122 2.00000
15 -8.5600 2.00000
16 -8.3006 2.00000
17 -8.1132 2.00000
18 -7.5501 2.00000
19 -7.2335 2.00000
20 -6.9581 2.00000
21 -6.5631 2.00000
22 -6.3262 2.00000
23 -6.2420 2.00000
24 -5.1949 2.02718
25 -5.1677 1.96803
26 -2.6817 -0.00000
27 -1.7175 -0.00000
28 0.2675 -0.00000
29 0.4884 0.00000
30 0.7628 0.00000
31 0.7962 0.00000
32 1.1858 0.00000
33 1.2325 0.00000
34 1.3300 0.00000
35 1.3914 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.7661 2.00000
2 -24.2826 2.00000
3 -23.7532 2.00000
4 -22.2229 2.00000
5 -14.5237 2.00000
6 -13.6489 2.00000
7 -12.4163 2.00000
8 -10.9428 2.00000
9 -10.4715 2.00000
10 -9.8477 2.00000
11 -9.7587 2.00000
12 -9.4760 2.00000
13 -9.1959 2.00000
14 -8.8131 2.00000
15 -8.5794 2.00000
16 -8.3048 2.00000
17 -8.1111 2.00000
18 -7.5447 2.00000
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20 -6.9486 2.00000
21 -6.5619 2.00000
22 -6.3275 2.00000
23 -6.2231 2.00000
24 -5.1984 2.03276
25 -5.1702 1.97466
26 -2.7158 -0.00000
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31 0.9257 0.00000
32 1.2238 0.00000
33 1.2684 0.00000
34 1.3320 0.00000
35 1.4418 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
13.711 -16.803 -0.043 -0.021 0.002 0.054 0.026 -0.002
-16.803 20.621 0.054 0.026 -0.002 -0.069 -0.033 0.003
-0.043 0.054 -10.288 0.012 -0.036 12.715 -0.015 0.048
-0.021 0.026 0.012 -10.292 0.062 -0.015 12.721 -0.083
0.002 -0.002 -0.036 0.062 -10.390 0.048 -0.083 12.851
0.054 -0.069 12.715 -0.015 0.048 -15.635 0.021 -0.064
0.026 -0.033 -0.015 12.721 -0.083 0.021 -15.642 0.112
-0.002 0.003 0.048 -0.083 12.851 -0.064 0.112 -15.817
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.148 0.071 -0.007 0.060 0.029 -0.002
0.576 0.140 0.139 0.066 -0.005 0.027 0.013 -0.001
0.148 0.139 2.263 -0.021 0.070 0.278 -0.015 0.049
0.071 0.066 -0.021 2.294 -0.123 -0.015 0.287 -0.085
-0.007 -0.005 0.070 -0.123 2.472 0.049 -0.085 0.417
0.060 0.027 0.278 -0.015 0.049 0.038 -0.005 0.014
0.029 0.013 -0.015 0.287 -0.085 -0.005 0.042 -0.024
-0.002 -0.001 0.049 -0.085 0.417 0.014 -0.024 0.078
------------------------ 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 -55.72880 1149.20155 -167.19274 -93.02628 -50.71859 -627.74742
Hartree 730.91801 1515.11675 645.81742 -58.94703 -27.06169 -445.11253
E(xc) -203.45722 -202.75612 -203.86062 -0.19876 -0.08344 -0.40988
Local -1262.64635 -3208.97578 -1073.32116 149.57544 75.74357 1058.03004
n-local 14.20527 25.90779 22.27759 0.59304 -0.98175 0.03456
augment 7.98123 5.05240 7.58960 0.16545 0.11665 0.57790
Kinetic 759.18171 705.99692 765.55690 3.97204 2.24152 12.69274
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0131061 -2.9234338 4.4000436 2.1339028 -0.7437336 -1.9345900
in kB -3.2253530 -4.6838593 7.0496501 3.4188908 -1.1915931 -3.0995562
external PRESSURE = -0.2865207 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
-----------------------------------------------------------------------------------------------
-.290E+02 0.181E+03 0.625E+02 0.297E+02 -.198E+03 -.711E+02 -.486E+00 0.175E+02 0.840E+01 -.147E-03 -.251E-03 0.378E-03
-.811E+02 -.448E+02 0.141E+03 0.846E+02 0.418E+02 -.158E+03 -.441E+01 0.343E+01 0.166E+02 -.801E-04 0.101E-03 -.285E-04
0.280E+02 0.695E+02 -.137E+03 -.165E+02 -.754E+02 0.147E+03 -.103E+02 0.298E+01 -.102E+02 0.220E-03 -.273E-03 0.309E-03
0.558E+02 -.183E+03 0.284E+02 -.520E+02 0.193E+03 -.529E+02 -.214E+01 -.343E+01 0.204E+02 0.368E-03 0.331E-03 0.528E-04
0.114E+03 0.137E+03 -.561E+01 -.117E+03 -.139E+03 0.561E+01 0.303E+01 0.216E+01 0.202E-01 -.307E-03 0.473E-03 0.941E-03
-.161E+03 0.706E+02 0.234E+02 0.165E+03 -.730E+02 -.224E+02 -.368E+01 0.155E+01 -.661E+00 0.180E-03 0.326E-03 0.901E-04
0.970E+02 -.456E+02 -.161E+03 -.985E+02 0.488E+02 0.162E+03 0.152E+00 -.188E+01 0.194E+01 0.362E-03 -.890E-03 -.199E-03
0.134E+02 -.132E+03 0.388E+02 -.115E+01 0.140E+03 -.403E+02 -.142E+02 -.690E+01 0.233E+01 0.114E-04 0.133E-03 -.148E-05
0.107E+02 0.424E+02 -.278E+02 -.107E+02 -.452E+02 0.298E+02 0.922E-01 0.261E+01 -.193E+01 -.522E-04 -.633E-04 0.461E-04
0.448E+02 0.144E+02 0.283E+02 -.474E+02 -.143E+02 -.304E+02 0.250E+01 -.905E-01 0.204E+01 -.121E-04 -.439E-04 0.109E-03
-.320E+02 0.280E+02 0.346E+02 0.336E+02 -.297E+02 -.371E+02 -.145E+01 0.173E+01 0.240E+01 0.159E-04 -.348E-04 -.111E-04
-.429E+02 0.411E+01 -.313E+02 0.449E+02 -.368E+01 0.339E+02 -.192E+01 -.332E+00 -.258E+01 0.404E-04 0.321E-04 0.102E-03
0.526E+02 -.331E+01 -.170E+02 -.568E+02 0.299E+01 0.175E+02 0.328E+01 0.992E-01 -.810E-01 -.540E-04 -.501E-04 0.309E-04
-.110E+02 -.154E+02 -.500E+02 0.126E+02 0.162E+02 0.534E+02 -.154E+01 -.824E+00 -.271E+01 0.362E-04 0.143E-04 -.554E-06
0.137E+02 -.207E+02 0.199E+02 -.133E+02 0.197E+02 -.191E+02 0.454E+00 -.497E+00 0.335E+00 0.613E-04 0.563E-04 0.240E-04
-.160E+02 -.314E+02 0.353E+02 0.185E+02 0.349E+02 -.411E+02 -.118E+01 -.233E+01 0.304E+01 -.186E-04 0.653E-04 0.588E-05
-.272E+02 -.313E+02 -.234E+02 0.289E+02 0.331E+02 0.278E+02 -.133E+01 -.165E+01 -.293E+01 -.721E-05 0.610E-04 0.182E-04
0.376E+01 -.523E+02 0.412E+01 -.413E+01 0.489E+02 -.393E+01 -.130E+00 -.118E+01 0.294E+00 0.351E-04 0.123E-03 0.194E-04
-----------------------------------------------------------------------------------------------
0.333E+02 -.130E+02 -.367E+02 0.870E-13 -.924E-13 0.711E-13 -.332E+02 0.130E+02 0.367E+02 0.652E-03 0.110E-03 0.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69018 2.33947 4.80887 0.174118 0.089889 -0.126924
5.65546 4.64421 3.77385 -0.852492 0.496159 -0.165914
3.28672 3.71816 6.64122 1.230854 -2.923117 -1.025579
3.05727 6.21308 6.03581 1.651985 6.090495 -4.098678
3.30471 2.39067 5.68629 -0.032651 0.041848 0.020053
6.03542 3.16844 4.36661 -0.122503 -0.797252 0.392264
2.75231 5.11399 7.08604 -1.319874 1.305801 2.864420
5.23922 6.20075 3.96840 -1.983826 0.778006 0.859090
3.26470 1.19846 6.55583 0.016250 -0.172499 0.086332
2.15758 2.43161 4.75208 -0.109425 -0.010718 -0.102534
6.68972 2.40356 3.28851 0.060365 -0.005540 -0.145018
6.91688 3.33570 5.54545 0.082674 0.091465 0.082532
1.30561 5.03352 7.16175 -0.909770 -0.223884 0.388832
3.42980 5.45725 8.33814 0.067037 -0.061900 0.706654
3.60729 7.67267 3.58160 0.866986 -1.522719 1.078883
5.67873 6.92717 2.91656 1.277042 1.135874 -2.749195
5.76558 6.80259 5.13414 0.404696 0.222003 1.449300
3.26367 7.67389 5.66942 -0.501467 -4.533910 0.485482
-----------------------------------------------------------------------------------
total drift: 0.010710 -0.002211 -0.018850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -84.6093119627 eV
energy without entropy= -84.6328395040 energy(sigma->0) = -84.61715448
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.237 2.977 0.005 4.219
3 1.237 3.017 0.005 4.259
4 1.254 2.863 0.005 4.123
5 0.673 0.967 0.312 1.951
6 0.675 0.965 0.310 1.950
7 0.691 1.064 0.413 2.169
8 0.701 0.943 0.212 1.856
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.159 0.001 0.000 0.159
14 0.157 0.001 0.000 0.158
15 0.110 0.000 0.000 0.110
16 0.168 0.001 0.000 0.169
17 0.158 0.001 0.000 0.159
18 0.076 0.001 0.000 0.077
--------------------------------------------------
tot 9.15 15.78 1.27 26.19
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.340
User time (sec): 163.464
System time (sec): 0.876
Elapsed time (sec): 164.503
Maximum memory used (kb): 888104.
Average memory used (kb): N/A
Minor page faults: 180538
Major page faults: 0
Voluntary context switches: 2377