iterations/neb0_image06_iter113_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:45:00
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 0.491- 5 1.64 6 1.64
2 0.555 0.473 0.414- 8 1.62 6 1.63
3 0.323 0.353 0.677- 5 1.64 7 1.65
4 0.355 0.579 0.531- 7 1.65 8 1.70
5 0.330 0.223 0.576- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.599 0.320 0.449- 11 1.47 12 1.49 2 1.63 1 1.64
7 0.294 0.515 0.670- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.620 0.446- 17 1.49 16 1.51 2 1.62 4 1.70
9 0.328 0.100 0.658- 5 1.48
10 0.215 0.228 0.483- 5 1.49
11 0.653 0.265 0.323- 6 1.47
12 0.697 0.323 0.560- 6 1.49
13 0.147 0.538 0.671- 7 1.49
14 0.360 0.576 0.789- 7 1.49
15 0.375 0.801 0.458-
16 0.492 0.680 0.307- 8 1.51
17 0.591 0.698 0.531- 8 1.49
18 0.329 0.752 0.498-
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)
0.469988330 0.226882530 0.490959590
0.554780260 0.472730620 0.413882310
0.323340820 0.353239790 0.676529070
0.355166420 0.579217530 0.531077520
0.330358490 0.223454760 0.576008570
0.598622060 0.319761750 0.448578650
0.294221900 0.515257780 0.670336100
0.496219360 0.620060560 0.445707270
0.327950710 0.099585290 0.657563970
0.214552650 0.227663660 0.482689070
0.653265650 0.264839500 0.323421230
0.696695400 0.323140210 0.560428000
0.147347400 0.538488640 0.670979230
0.360217340 0.576461540 0.788866300
0.375367890 0.801348440 0.457822730
0.492221670 0.680165640 0.307469490
0.590713410 0.698385520 0.530761960
0.329056320 0.751834160 0.497976930
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)
0.46998833 0.22688253 0.49095959
0.55478026 0.47273062 0.41388231
0.32334082 0.35323979 0.67652907
0.35516642 0.57921753 0.53107752
0.33035849 0.22345476 0.57600857
0.59862206 0.31976175 0.44857865
0.29422190 0.51525778 0.67033610
0.49621936 0.62006056 0.44570727
0.32795071 0.09958529 0.65756397
0.21455265 0.22766366 0.48268907
0.65326565 0.26483950 0.32342123
0.69669540 0.32314021 0.56042800
0.14734740 0.53848864 0.67097923
0.36021734 0.57646154 0.78886630
0.37536789 0.80134844 0.45782273
0.49222167 0.68016564 0.30746949
0.59071341 0.69838552 0.53076196
0.32905632 0.75183416 0.49797693
position of ions in cartesian coordinates (Angst):
4.69988330 2.26882530 4.90959590
5.54780260 4.72730620 4.13882310
3.23340820 3.53239790 6.76529070
3.55166420 5.79217530 5.31077520
3.30358490 2.23454760 5.76008570
5.98622060 3.19761750 4.48578650
2.94221900 5.15257780 6.70336100
4.96219360 6.20060560 4.45707270
3.27950710 0.99585290 6.57563970
2.14552650 2.27663660 4.82689070
6.53265650 2.64839500 3.23421230
6.96695400 3.23140210 5.60428000
1.47347400 5.38488640 6.70979230
3.60217340 5.76461540 7.88866300
3.75367890 8.01348440 4.57822730
4.92221670 6.80165640 3.07469490
5.90713410 6.98385520 5.30761960
3.29056320 7.51834160 4.97976930
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4063 (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) : 0.3763252E+03 (-0.1431527E+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 = 1158.48238695
-Hartree energ DENC = -2947.45087312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64925779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00121891
eigenvalues EBANDS = -268.08164964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.32515887 eV
energy without entropy = 376.32393996 energy(sigma->0) = 376.32475257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722957E+03 (-0.3603309E+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 = 1158.48238695
-Hartree energ DENC = -2947.45087312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64925779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00862041
eigenvalues EBANDS = -640.38479339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.02941662 eV
energy without entropy = 4.02079621 energy(sigma->0) = 4.02654315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9960443E+02 (-0.9927518E+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 = 1158.48238695
-Hartree energ DENC = -2947.45087312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64925779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01677049
eigenvalues EBANDS = -739.99737455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57501446 eV
energy without entropy = -95.59178495 energy(sigma->0) = -95.58060462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4738220E+01 (-0.4726882E+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 = 1158.48238695
-Hartree energ DENC = -2947.45087312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64925779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02262735
eigenvalues EBANDS = -744.74145153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31323458 eV
energy without entropy = -100.33586192 energy(sigma->0) = -100.32077703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9714006E-01 (-0.9709278E-01)
number of electron 49.9999999 magnetization
augmentation part 2.7017063 magnetization
Broyden mixing:
rms(total) = 0.22697E+01 rms(broyden)= 0.22688E+01
rms(prec ) = 0.27705E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -2947.45087312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64925779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02219178
eigenvalues EBANDS = -744.83815602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41037464 eV
energy without entropy = -100.43256642 energy(sigma->0) = -100.41777190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8619304E+01 (-0.3071339E+01)
number of electron 50.0000002 magnetization
augmentation part 2.1391169 magnetization
Broyden mixing:
rms(total) = 0.11833E+01 rms(broyden)= 0.11830E+01
rms(prec ) = 0.13143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
1.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3050.12320461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.36896942
PAW double counting = 3160.81698694 -3099.21110198
entropy T*S EENTRO = 0.03171195
eigenvalues EBANDS = -638.79197064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79107078 eV
energy without entropy = -91.82278273 energy(sigma->0) = -91.80164143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8320934E+00 (-0.1735784E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0480877 magnetization
Broyden mixing:
rms(total) = 0.48026E+00 rms(broyden)= 0.48019E+00
rms(prec ) = 0.58461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.1217 1.4243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3077.84765589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52330519
PAW double counting = 4886.09516736 -4824.62506188
entropy T*S EENTRO = 0.03067006
eigenvalues EBANDS = -612.25294041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95897743 eV
energy without entropy = -90.98964749 energy(sigma->0) = -90.96920079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3783362E+00 (-0.5008030E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0666993 magnetization
Broyden mixing:
rms(total) = 0.16733E+00 rms(broyden)= 0.16732E+00
rms(prec ) = 0.22867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1964 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3093.80178296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76707757
PAW double counting = 5637.31698182 -5575.85228693
entropy T*S EENTRO = 0.02742686
eigenvalues EBANDS = -597.15559572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58064121 eV
energy without entropy = -90.60806808 energy(sigma->0) = -90.58978350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9079717E-01 (-0.1378865E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0702267 magnetization
Broyden mixing:
rms(total) = 0.42141E-01 rms(broyden)= 0.42119E-01
rms(prec ) = 0.86733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.3484 1.1039 1.1039 1.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3110.13587268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77109430
PAW double counting = 5951.16757085 -5889.75316222
entropy T*S EENTRO = 0.02584258
eigenvalues EBANDS = -581.68285501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48984404 eV
energy without entropy = -90.51568662 energy(sigma->0) = -90.49845823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9226897E-02 (-0.3368673E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0615991 magnetization
Broyden mixing:
rms(total) = 0.28517E-01 rms(broyden)= 0.28505E-01
rms(prec ) = 0.55194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
2.3987 2.3987 0.9536 1.1625 1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3118.71828904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10393060
PAW double counting = 5961.38150726 -5899.97901058
entropy T*S EENTRO = 0.02768881
eigenvalues EBANDS = -573.41398232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48061714 eV
energy without entropy = -90.50830595 energy(sigma->0) = -90.48984674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3732074E-02 (-0.1131239E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0663674 magnetization
Broyden mixing:
rms(total) = 0.16328E-01 rms(broyden)= 0.16314E-01
rms(prec ) = 0.33191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
2.5510 2.1566 1.0657 1.0657 1.1279 1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3121.84613936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10670664
PAW double counting = 5894.83580729 -5833.39450279
entropy T*S EENTRO = 0.02886249
eigenvalues EBANDS = -570.33262162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48434922 eV
energy without entropy = -90.51321171 energy(sigma->0) = -90.49397005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1440186E-02 (-0.2152403E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0636482 magnetization
Broyden mixing:
rms(total) = 0.10222E-01 rms(broyden)= 0.10217E-01
rms(prec ) = 0.24294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
2.7344 2.7344 0.9715 1.2614 1.2614 1.0859 1.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3123.74003230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17730190
PAW double counting = 5910.33913904 -5848.90239001
entropy T*S EENTRO = 0.02836424
eigenvalues EBANDS = -568.50571042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48578940 eV
energy without entropy = -90.51415364 energy(sigma->0) = -90.49524415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4346608E-02 (-0.3533540E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0674182 magnetization
Broyden mixing:
rms(total) = 0.11508E-01 rms(broyden)= 0.11504E-01
rms(prec ) = 0.18003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6151
3.4020 2.5313 1.9455 1.1000 1.1000 0.8986 0.9717 0.9717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3125.10413057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15189270
PAW double counting = 5880.98974918 -5819.53156640
entropy T*S EENTRO = 0.02842341
eigenvalues EBANDS = -567.14204246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49013601 eV
energy without entropy = -90.51855942 energy(sigma->0) = -90.49961048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2027851E-02 (-0.7314030E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0660821 magnetization
Broyden mixing:
rms(total) = 0.61740E-02 rms(broyden)= 0.61733E-02
rms(prec ) = 0.10491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7089
4.2689 2.4642 2.2467 1.0647 1.0647 1.1672 1.1672 1.0478 0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3126.48509901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19392726
PAW double counting = 5894.62238105 -5833.16864713
entropy T*S EENTRO = 0.02860538
eigenvalues EBANDS = -565.80086955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49216386 eV
energy without entropy = -90.52076924 energy(sigma->0) = -90.50169899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3592374E-02 (-0.1702508E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0629851 magnetization
Broyden mixing:
rms(total) = 0.58848E-02 rms(broyden)= 0.58789E-02
rms(prec ) = 0.81827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7403
5.1875 2.6477 2.2480 1.3500 1.0235 1.0235 1.0748 1.0748 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3127.42576042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21474738
PAW double counting = 5906.83107829 -5845.38493646
entropy T*S EENTRO = 0.02888064
eigenvalues EBANDS = -564.87730381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49575624 eV
energy without entropy = -90.52463688 energy(sigma->0) = -90.50538312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1147763E-02 (-0.2262994E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0638867 magnetization
Broyden mixing:
rms(total) = 0.36533E-02 rms(broyden)= 0.36529E-02
rms(prec ) = 0.50718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8104
6.0086 2.7620 2.4782 1.6432 1.0431 1.0431 0.8757 1.0339 1.0339 0.9963
0.9963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3127.31210344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20039628
PAW double counting = 5902.49664277 -5841.04804476
entropy T*S EENTRO = 0.02882623
eigenvalues EBANDS = -564.98015923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49690400 eV
energy without entropy = -90.52573023 energy(sigma->0) = -90.50651274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1117457E-02 (-0.2883341E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0648094 magnetization
Broyden mixing:
rms(total) = 0.14819E-02 rms(broyden)= 0.14785E-02
rms(prec ) = 0.23357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8481
6.5903 3.0043 2.4530 1.9254 1.0196 1.0196 1.0116 0.9817 1.0845 1.0845
1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3127.30115315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19607968
PAW double counting = 5900.73505945 -5839.28602229
entropy T*S EENTRO = 0.02868165
eigenvalues EBANDS = -564.98820495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49802146 eV
energy without entropy = -90.52670311 energy(sigma->0) = -90.50758201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.5694450E-03 (-0.5807329E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0648239 magnetization
Broyden mixing:
rms(total) = 0.12123E-02 rms(broyden)= 0.12119E-02
rms(prec ) = 0.17007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
7.1175 3.3433 2.3447 2.3447 1.0428 1.0428 1.2988 1.1395 1.1395 0.9710
0.9710 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3127.22976885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19134037
PAW double counting = 5899.11076243 -5837.66161495
entropy T*S EENTRO = 0.02867970
eigenvalues EBANDS = -565.05552775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49859090 eV
energy without entropy = -90.52727060 energy(sigma->0) = -90.50815080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2561760E-03 (-0.3783046E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0649619 magnetization
Broyden mixing:
rms(total) = 0.96186E-03 rms(broyden)= 0.96123E-03
rms(prec ) = 0.12543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9075
7.4445 3.8052 2.6271 2.2674 1.5585 1.0090 1.0090 1.0260 1.0260 1.0780
1.0780 0.9570 0.9570 0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3127.20747517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18970030
PAW double counting = 5898.58109661 -5837.13147981
entropy T*S EENTRO = 0.02871979
eigenvalues EBANDS = -565.07694695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49884708 eV
energy without entropy = -90.52756686 energy(sigma->0) = -90.50842034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8386424E-04 (-0.1875685E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0647025 magnetization
Broyden mixing:
rms(total) = 0.43805E-03 rms(broyden)= 0.43732E-03
rms(prec ) = 0.58585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9065
7.5352 4.1015 2.5556 2.5556 1.7121 1.0587 1.0587 1.0556 1.0556 1.0412
1.0412 1.0285 1.0285 0.9246 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3127.24547465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19212973
PAW double counting = 5899.52285435 -5838.07391115
entropy T*S EENTRO = 0.02873865
eigenvalues EBANDS = -565.04080601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49893094 eV
energy without entropy = -90.52766959 energy(sigma->0) = -90.50851049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4824347E-04 (-0.7097846E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0646811 magnetization
Broyden mixing:
rms(total) = 0.18095E-03 rms(broyden)= 0.18055E-03
rms(prec ) = 0.25935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
7.7205 4.6522 2.6465 2.4723 2.0162 1.0364 1.0364 1.0234 1.0234 1.2118
1.0215 1.0215 1.0932 1.0932 0.9130 0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3127.22632617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19120074
PAW double counting = 5899.30142882 -5837.85207194
entropy T*S EENTRO = 0.02871446
eigenvalues EBANDS = -565.05946323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49897918 eV
energy without entropy = -90.52769364 energy(sigma->0) = -90.50855067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.2140868E-04 (-0.3258356E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0646914 magnetization
Broyden mixing:
rms(total) = 0.24635E-03 rms(broyden)= 0.24630E-03
rms(prec ) = 0.31278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9390
7.8563 4.8643 2.7337 2.6334 2.1665 1.5712 1.0490 1.0490 1.0707 1.0707
1.0247 1.0247 1.0822 1.0822 0.9319 0.9319 0.8208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3127.22943314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19155715
PAW double counting = 5899.59737383 -5838.14804752
entropy T*S EENTRO = 0.02871335
eigenvalues EBANDS = -565.05670241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49900059 eV
energy without entropy = -90.52771394 energy(sigma->0) = -90.50857171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.9970866E-05 (-0.1183912E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0646914 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.48238695
-Hartree energ DENC = -3127.23153601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19163183
PAW double counting = 5899.52303958 -5838.07374453
entropy T*S EENTRO = 0.02871930
eigenvalues EBANDS = -565.05465887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49901056 eV
energy without entropy = -90.52772986 energy(sigma->0) = -90.50858366
--------------------------------------------------------------------------------------------------------
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 -79.7157 2 -79.6119 3 -79.5747 4 -79.5281 5 -93.0653
6 -93.0774 7 -93.0619 8 -93.3204 9 -39.6723 10 -39.6270
11 -39.6946 12 -39.7431 13 -39.5762 14 -39.6127 15 -40.4486
16 -39.7488 17 -39.8046 18 -40.9316
E-fermi : -5.7576 XC(G=0): -2.5594 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3049 2.00000
2 -23.7872 2.00000
3 -23.6801 2.00000
4 -23.1216 2.00000
5 -14.3198 2.00000
6 -13.0981 2.00000
7 -12.9909 2.00000
8 -11.2398 2.00000
9 -10.7018 2.00000
10 -9.8978 2.00000
11 -9.6033 2.00000
12 -9.2576 2.00000
13 -9.1661 2.00000
14 -8.8105 2.00000
15 -8.5686 2.00000
16 -8.3677 2.00000
17 -8.1391 2.00000
18 -7.5046 2.00000
19 -7.4569 2.00000
20 -7.0520 2.00000
21 -6.9920 2.00000
22 -6.3575 2.00019
23 -6.1824 2.01050
24 -6.0076 2.07073
25 -5.8993 1.92552
26 0.0677 0.00000
27 0.2683 0.00000
28 0.4628 0.00000
29 0.6365 0.00000
30 0.8918 0.00000
31 1.3603 0.00000
32 1.4272 0.00000
33 1.4526 0.00000
34 1.5888 0.00000
35 1.6986 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3051 2.00000
2 -23.7878 2.00000
3 -23.6806 2.00000
4 -23.1221 2.00000
5 -14.3200 2.00000
6 -13.0985 2.00000
7 -12.9912 2.00000
8 -11.2404 2.00000
9 -10.7018 2.00000
10 -9.8972 2.00000
11 -9.6045 2.00000
12 -9.2589 2.00000
13 -9.1670 2.00000
14 -8.8098 2.00000
15 -8.5696 2.00000
16 -8.3676 2.00000
17 -8.1396 2.00000
18 -7.5054 2.00000
19 -7.4581 2.00000
20 -7.0528 2.00000
21 -6.9932 2.00000
22 -6.3582 2.00018
23 -6.1829 2.01041
24 -6.0057 2.07084
25 -5.9047 1.94317
26 0.2535 0.00000
27 0.2673 0.00000
28 0.4432 0.00000
29 0.6769 0.00000
30 0.8555 0.00000
31 1.0108 0.00000
32 1.4073 0.00000
33 1.4253 0.00000
34 1.5972 0.00000
35 1.7422 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3053 2.00000
2 -23.7877 2.00000
3 -23.6805 2.00000
4 -23.1221 2.00000
5 -14.3185 2.00000
6 -13.1031 2.00000
7 -12.9912 2.00000
8 -11.2311 2.00000
9 -10.6947 2.00000
10 -9.9174 2.00000
11 -9.6099 2.00000
12 -9.2676 2.00000
13 -9.1646 2.00000
14 -8.8120 2.00000
15 -8.5642 2.00000
16 -8.3348 2.00000
17 -8.1547 2.00000
18 -7.5013 2.00000
19 -7.4476 2.00000
20 -7.0536 2.00000
21 -6.9914 2.00000
22 -6.3558 2.00020
23 -6.2081 2.00651
24 -6.0188 2.06911
25 -5.8910 1.89546
26 0.1614 0.00000
27 0.3442 0.00000
28 0.5012 0.00000
29 0.6273 0.00000
30 0.9590 0.00000
31 1.2201 0.00000
32 1.2946 0.00000
33 1.4437 0.00000
34 1.6889 0.00000
35 1.7148 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3053 2.00000
2 -23.7877 2.00000
3 -23.6805 2.00000
4 -23.1222 2.00000
5 -14.3200 2.00000
6 -13.0984 2.00000
7 -12.9912 2.00000
8 -11.2403 2.00000
9 -10.7021 2.00000
10 -9.8982 2.00000
11 -9.6038 2.00000
12 -9.2580 2.00000
13 -9.1674 2.00000
14 -8.8107 2.00000
15 -8.5680 2.00000
16 -8.3682 2.00000
17 -8.1402 2.00000
18 -7.5053 2.00000
19 -7.4578 2.00000
20 -7.0534 2.00000
21 -6.9911 2.00000
22 -6.3583 2.00018
23 -6.1844 2.01014
24 -6.0080 2.07070
25 -5.9012 1.93204
26 0.2062 0.00000
27 0.2667 0.00000
28 0.5332 0.00000
29 0.6383 0.00000
30 0.8220 0.00000
31 0.8869 0.00000
32 1.3711 0.00000
33 1.5053 0.00000
34 1.6989 0.00000
35 1.8264 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3051 2.00000
2 -23.7878 2.00000
3 -23.6806 2.00000
4 -23.1220 2.00000
5 -14.3185 2.00000
6 -13.1032 2.00000
7 -12.9912 2.00000
8 -11.2309 2.00000
9 -10.6941 2.00000
10 -9.9165 2.00000
11 -9.6107 2.00000
12 -9.2685 2.00000
13 -9.1651 2.00000
14 -8.8108 2.00000
15 -8.5648 2.00000
16 -8.3343 2.00000
17 -8.1549 2.00000
18 -7.5012 2.00000
19 -7.4482 2.00000
20 -7.0536 2.00000
21 -6.9919 2.00000
22 -6.3552 2.00020
23 -6.2082 2.00651
24 -6.0160 2.06965
25 -5.8955 1.91214
26 0.2944 0.00000
27 0.4071 0.00000
28 0.5912 0.00000
29 0.6392 0.00000
30 0.8873 0.00000
31 0.9469 0.00000
32 1.3394 0.00000
33 1.4398 0.00000
34 1.5097 0.00000
35 1.6554 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3052 2.00000
2 -23.7877 2.00000
3 -23.6806 2.00000
4 -23.1221 2.00000
5 -14.3185 2.00000
6 -13.1032 2.00000
7 -12.9911 2.00000
8 -11.2309 2.00000
9 -10.6946 2.00000
10 -9.9175 2.00000
11 -9.6100 2.00000
12 -9.2675 2.00000
13 -9.1657 2.00000
14 -8.8118 2.00000
15 -8.5631 2.00000
16 -8.3348 2.00000
17 -8.1553 2.00000
18 -7.5012 2.00000
19 -7.4475 2.00000
20 -7.0537 2.00000
21 -6.9898 2.00000
22 -6.3557 2.00020
23 -6.2092 2.00638
24 -6.0181 2.06924
25 -5.8923 1.90035
26 0.2449 0.00000
27 0.4357 0.00000
28 0.4627 0.00000
29 0.6558 0.00000
30 0.9607 0.00000
31 1.0261 0.00000
32 1.2586 0.00000
33 1.4370 0.00000
34 1.5672 0.00000
35 1.6596 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3052 2.00000
2 -23.7876 2.00000
3 -23.6806 2.00000
4 -23.1222 2.00000
5 -14.3200 2.00000
6 -13.0984 2.00000
7 -12.9912 2.00000
8 -11.2403 2.00000
9 -10.7017 2.00000
10 -9.8972 2.00000
11 -9.6044 2.00000
12 -9.2588 2.00000
13 -9.1680 2.00000
14 -8.8096 2.00000
15 -8.5684 2.00000
16 -8.3676 2.00000
17 -8.1402 2.00000
18 -7.5055 2.00000
19 -7.4582 2.00000
20 -7.0531 2.00000
21 -6.9918 2.00000
22 -6.3580 2.00018
23 -6.1841 2.01019
24 -6.0051 2.07087
25 -5.9060 1.94719
26 0.2354 0.00000
27 0.3235 0.00000
28 0.5679 0.00000
29 0.7455 0.00000
30 0.8506 0.00000
31 0.9641 0.00000
32 1.2166 0.00000
33 1.3999 0.00000
34 1.5309 0.00000
35 1.6487 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3048 2.00000
2 -23.7874 2.00000
3 -23.6802 2.00000
4 -23.1217 2.00000
5 -14.3184 2.00000
6 -13.1029 2.00000
7 -12.9910 2.00000
8 -11.2305 2.00000
9 -10.6937 2.00000
10 -9.9162 2.00000
11 -9.6104 2.00000
12 -9.2680 2.00000
13 -9.1659 2.00000
14 -8.8102 2.00000
15 -8.5632 2.00000
16 -8.3338 2.00000
17 -8.1550 2.00000
18 -7.5007 2.00000
19 -7.4474 2.00000
20 -7.0532 2.00000
21 -6.9901 2.00000
22 -6.3547 2.00020
23 -6.2088 2.00643
24 -6.0149 2.06984
25 -5.8962 1.91454
26 0.3053 0.00000
27 0.4634 0.00000
28 0.5702 0.00000
29 0.6769 0.00000
30 0.9731 0.00000
31 1.0740 0.00000
32 1.2423 0.00000
33 1.3105 0.00000
34 1.5351 0.00000
35 1.6450 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
13.683 -16.766 -0.042 -0.021 0.006 0.053 0.026 -0.008
-16.766 20.573 0.053 0.027 -0.008 -0.067 -0.034 0.010
-0.042 0.053 -10.256 0.014 -0.042 12.670 -0.019 0.057
-0.021 0.027 0.014 -10.255 0.059 -0.019 12.668 -0.079
0.006 -0.008 -0.042 0.059 -10.350 0.057 -0.079 12.796
0.053 -0.067 12.670 -0.019 0.057 -15.572 0.025 -0.076
0.026 -0.034 -0.019 12.668 -0.079 0.025 -15.568 0.106
-0.008 0.010 0.057 -0.079 12.796 -0.076 0.106 -15.740
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.148 0.074 -0.023 0.060 0.030 -0.009
0.577 0.141 0.137 0.068 -0.020 0.027 0.014 -0.004
0.148 0.137 2.278 -0.029 0.083 0.285 -0.019 0.058
0.074 0.068 -0.029 2.287 -0.124 -0.019 0.284 -0.082
-0.023 -0.020 0.083 -0.124 2.465 0.058 -0.082 0.413
0.060 0.027 0.285 -0.019 0.058 0.040 -0.006 0.016
0.030 0.014 -0.019 0.284 -0.082 -0.006 0.041 -0.023
-0.009 -0.004 0.058 -0.082 0.413 0.016 -0.023 0.077
------------------------ 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 122.79187 1304.86965 -269.18120 -68.60798 -105.93176 -725.33227
Hartree 836.94593 1725.47703 564.80777 -57.49074 -70.46331 -479.03171
E(xc) -204.77765 -204.03167 -205.15439 -0.08843 -0.17749 -0.64413
Local -1538.31118 -3587.42479 -885.97768 127.01266 172.20929 1182.61371
n-local 13.65398 14.84361 15.70454 1.20782 0.40824 0.45513
augment 7.78684 6.88988 7.88632 -0.23081 0.10757 0.65008
Kinetic 751.33470 733.51666 760.65536 -4.70539 4.54714 21.92268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0424520 1.6734129 -3.7262267 -2.9028628 0.6996715 0.6334781
in kB -4.8745476 2.6811043 -5.9700760 -4.6509010 1.1209978 1.0149443
external PRESSURE = -2.7211731 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
-----------------------------------------------------------------------------------------------
-.439E+02 0.196E+03 0.673E+02 0.465E+02 -.213E+03 -.759E+02 -.244E+01 0.171E+02 0.847E+01 0.188E-03 -.104E-02 -.271E-03
-.138E+03 -.399E+02 0.147E+03 0.141E+03 0.403E+02 -.162E+03 -.224E+01 -.100E+01 0.142E+02 0.186E-03 -.348E-04 -.793E-04
0.734E+02 0.673E+02 -.203E+03 -.689E+02 -.732E+02 0.223E+03 -.446E+01 0.588E+01 -.205E+02 -.250E-03 0.956E-04 0.348E-04
0.117E+03 -.123E+03 0.303E+02 -.129E+03 0.127E+03 -.418E+02 0.128E+02 -.382E+01 0.114E+02 0.190E-03 0.288E-03 0.576E-03
0.118E+03 0.148E+03 -.103E+02 -.120E+03 -.150E+03 0.101E+02 0.231E+01 0.182E+01 0.310E+00 0.651E-03 -.172E-03 -.304E-03
-.173E+03 0.776E+02 0.384E+02 0.176E+03 -.779E+02 -.392E+02 -.320E+01 0.375E+00 0.736E+00 -.425E-03 -.769E-03 0.195E-03
0.105E+03 -.886E+02 -.139E+03 -.106E+03 0.901E+02 0.142E+03 0.165E+01 -.158E+01 -.257E+01 -.183E-03 -.113E-03 0.475E-03
-.655E+02 -.169E+03 0.624E+02 0.711E+02 0.168E+03 -.639E+02 -.618E+01 0.106E+00 0.181E+01 0.251E-03 0.447E-03 -.868E-04
0.107E+02 0.427E+02 -.272E+02 -.107E+02 -.454E+02 0.290E+02 0.566E-01 0.269E+01 -.176E+01 0.218E-04 -.449E-04 -.199E-04
0.458E+02 0.160E+02 0.276E+02 -.483E+02 -.160E+02 -.297E+02 0.247E+01 -.854E-01 0.197E+01 0.160E-04 -.286E-04 0.775E-05
-.308E+02 0.231E+02 0.420E+02 0.321E+02 -.245E+02 -.449E+02 -.119E+01 0.119E+01 0.282E+01 -.476E-05 -.687E-04 -.194E-05
-.462E+02 0.789E+01 -.289E+02 0.483E+02 -.788E+01 0.313E+02 -.208E+01 -.883E-01 -.237E+01 0.697E-05 -.360E-04 0.234E-04
0.514E+02 -.145E+02 -.135E+02 -.545E+02 0.151E+02 0.135E+02 0.315E+01 -.484E+00 -.259E-01 -.194E-04 -.115E-04 0.675E-04
-.858E+01 -.250E+02 -.487E+02 0.999E+01 0.263E+02 0.512E+02 -.140E+01 -.129E+01 -.254E+01 -.136E-04 0.221E-04 0.232E-04
-.948E+00 -.412E+02 0.180E+02 0.276E+01 0.446E+02 -.200E+02 -.246E+01 -.304E+01 0.229E+01 0.222E-04 0.781E-04 0.428E-04
-.479E+01 -.287E+02 0.465E+02 0.436E+01 0.299E+02 -.489E+02 -.435E-01 -.117E+01 0.286E+01 0.234E-04 0.762E-04 -.203E-04
-.375E+02 -.347E+02 -.190E+02 0.394E+02 0.363E+02 0.208E+02 -.202E+01 -.165E+01 -.176E+01 -.268E-04 0.584E-04 0.334E-05
0.310E+02 -.319E+02 -.311E+01 -.334E+02 0.303E+02 0.491E+01 0.293E+01 0.283E+01 -.241E+01 0.565E-04 0.192E-03 0.405E-05
-----------------------------------------------------------------------------------------------
0.239E+01 -.178E+02 -.129E+02 -.107E-12 0.462E-13 -.115E-13 -.239E+01 0.178E+02 0.129E+02 0.691E-03 -.106E-02 0.671E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69988 2.26883 4.90960 0.190971 -0.064244 -0.127070
5.54780 4.72731 4.13882 0.717964 -0.672189 -0.201639
3.23341 3.53240 6.76529 -0.029388 0.004758 0.140590
3.55166 5.79218 5.31078 0.367441 -0.323561 -0.069009
3.30358 2.23455 5.76009 -0.186477 0.030001 0.138625
5.98622 3.19762 4.48579 -0.079392 0.026948 -0.064519
2.94222 5.15258 6.70336 0.073900 -0.076497 -0.138022
4.96219 6.20061 4.45707 -0.572187 -0.193688 0.317207
3.27951 0.99585 6.57564 0.031501 -0.018031 0.051348
2.14553 2.27664 4.82689 0.002569 -0.016157 -0.097224
6.53266 2.64840 3.23421 0.175780 -0.220754 -0.115438
6.96695 3.23140 5.60428 0.052401 -0.082629 0.043306
1.47347 5.38489 6.70979 0.022343 0.033691 -0.047660
3.60217 5.76462 7.88866 0.015138 0.008302 -0.026799
3.75368 8.01348 4.57823 -0.650399 0.371168 0.293285
4.92222 6.80166 3.07469 -0.473167 -0.014432 0.447359
5.90713 6.98386 5.30762 -0.162316 -0.031952 0.063602
3.29056 7.51834 4.97977 0.503319 1.239266 -0.607943
-----------------------------------------------------------------------------------
total drift: -0.001636 -0.003245 -0.005965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4990105639 eV
energy without entropy= -90.5277298630 energy(sigma->0) = -90.50858366
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.218
2 1.234 2.998 0.005 4.237
3 1.238 2.971 0.005 4.214
4 1.237 2.966 0.005 4.207
5 0.673 0.964 0.310 1.948
6 0.673 0.966 0.315 1.955
7 0.672 0.954 0.303 1.930
8 0.670 0.932 0.298 1.900
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.15 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.066
User time (sec): 160.150
System time (sec): 0.916
Elapsed time (sec): 161.207
Maximum memory used (kb): 886184.
Average memory used (kb): N/A
Minor page faults: 165628
Major page faults: 0
Voluntary context switches: 3697