./iterations/neb0_image02_iter160_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 03:57:07
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 0.464 0.251 0.489- 6 1.64 5 1.64
2 0.529 0.484 0.371- 6 1.64 8 1.65
3 0.320 0.363 0.689- 5 1.64 7 1.65
4 0.268 0.617 0.601- 18 0.98 7 1.64
5 0.328 0.239 0.581- 10 1.48 9 1.49 1 1.64 3 1.64
6 0.586 0.342 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.253 0.509 0.724- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.549 0.648 0.364- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.336 0.112 0.656- 5 1.49
10 0.211 0.243 0.490- 5 1.48
11 0.649 0.267 0.320- 6 1.48
12 0.685 0.371 0.539- 6 1.49
13 0.106 0.492 0.741- 7 1.49
14 0.320 0.558 0.848- 7 1.49
15 0.420 0.710 0.324- 8 1.48
16 0.656 0.683 0.265- 8 1.50
17 0.589 0.701 0.498- 8 1.50
18 0.341 0.683 0.601- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464043520 0.250661400 0.489105570
0.528958110 0.484160100 0.370755210
0.319783070 0.363028270 0.688539760
0.267804520 0.617188600 0.601229870
0.328490640 0.239445960 0.580653780
0.586214340 0.342339820 0.430426170
0.252896070 0.509429500 0.724177970
0.548754100 0.647635860 0.363856410
0.336073230 0.111754140 0.656101110
0.211170510 0.242654670 0.490007130
0.649377740 0.266734090 0.319588310
0.684636570 0.371459770 0.538586660
0.106397170 0.491873180 0.741182600
0.320233080 0.557588850 0.848252200
0.419955370 0.709640120 0.324081050
0.655887750 0.682841100 0.265433660
0.588589440 0.701476560 0.497998730
0.340820840 0.682605960 0.601081950
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)
0.46404352 0.25066140 0.48910557
0.52895811 0.48416010 0.37075521
0.31978307 0.36302827 0.68853976
0.26780452 0.61718860 0.60122987
0.32849064 0.23944596 0.58065378
0.58621434 0.34233982 0.43042617
0.25289607 0.50942950 0.72417797
0.54875410 0.64763586 0.36385641
0.33607323 0.11175414 0.65610111
0.21117051 0.24265467 0.49000713
0.64937774 0.26673409 0.31958831
0.68463657 0.37145977 0.53858666
0.10639717 0.49187318 0.74118260
0.32023308 0.55758885 0.84825220
0.41995537 0.70964012 0.32408105
0.65588775 0.68284110 0.26543366
0.58858944 0.70147656 0.49799873
0.34082084 0.68260596 0.60108195
position of ions in cartesian coordinates (Angst):
4.64043520 2.50661400 4.89105570
5.28958110 4.84160100 3.70755210
3.19783070 3.63028270 6.88539760
2.67804520 6.17188600 6.01229870
3.28490640 2.39445960 5.80653780
5.86214340 3.42339820 4.30426170
2.52896070 5.09429500 7.24177970
5.48754100 6.47635860 3.63856410
3.36073230 1.11754140 6.56101110
2.11170510 2.42654670 4.90007130
6.49377740 2.66734090 3.19588310
6.84636570 3.71459770 5.38586660
1.06397170 4.91873180 7.41182600
3.20233080 5.57588850 8.48252200
4.19955370 7.09640120 3.24081050
6.55887750 6.82841100 2.65433660
5.88589440 7.01476560 4.97998730
3.40820840 6.82605960 6.01081950
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 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) : 0.3670773E+03 (-0.1429567E+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 = 865.77416384
-Hartree energ DENC = -2660.25068883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84601946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00040376
eigenvalues EBANDS = -271.01739696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.07731927 eV
energy without entropy = 367.07691550 energy(sigma->0) = 367.07718468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3644890E+03 (-0.3522443E+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 = 865.77416384
-Hartree energ DENC = -2660.25068883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84601946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01025396
eigenvalues EBANDS = -635.51629265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.58827377 eV
energy without entropy = 2.57801981 energy(sigma->0) = 2.58485578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9830162E+02 (-0.9795877E+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 = 865.77416384
-Hartree energ DENC = -2660.25068883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84601946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02162200
eigenvalues EBANDS = -733.82928351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71334905 eV
energy without entropy = -95.73497105 energy(sigma->0) = -95.72055639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4501540E+01 (-0.4490848E+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 = 865.77416384
-Hartree energ DENC = -2660.25068883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84601946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02779311
eigenvalues EBANDS = -738.33699431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21488873 eV
energy without entropy = -100.24268185 energy(sigma->0) = -100.22415310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8856777E-01 (-0.8853806E-01)
number of electron 50.0000166 magnetization
augmentation part 2.6693897 magnetization
Broyden mixing:
rms(total) = 0.22244E+01 rms(broyden)= 0.22234E+01
rms(prec ) = 0.27348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2660.25068883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84601946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02740753
eigenvalues EBANDS = -738.42517649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30345650 eV
energy without entropy = -100.33086403 energy(sigma->0) = -100.31259234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8625430E+01 (-0.3090656E+01)
number of electron 50.0000146 magnetization
augmentation part 2.1069670 magnetization
Broyden mixing:
rms(total) = 0.11722E+01 rms(broyden)= 0.11718E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2763.24537108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60922186
PAW double counting = 3110.07879975 -3048.49395538
entropy T*S EENTRO = 0.02375112
eigenvalues EBANDS = -632.05978804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67802674 eV
energy without entropy = -91.70177786 energy(sigma->0) = -91.68594378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8229348E+00 (-0.1829879E+00)
number of electron 50.0000143 magnetization
augmentation part 2.0197770 magnetization
Broyden mixing:
rms(total) = 0.48450E+00 rms(broyden)= 0.48443E+00
rms(prec ) = 0.59095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
1.1404 1.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2789.43318106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70120054
PAW double counting = 4745.12695718 -4683.65264122
entropy T*S EENTRO = 0.02273076
eigenvalues EBANDS = -607.02947320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85509197 eV
energy without entropy = -90.87782273 energy(sigma->0) = -90.86266889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3816343E+00 (-0.5650140E-01)
number of electron 50.0000143 magnetization
augmentation part 2.0436955 magnetization
Broyden mixing:
rms(total) = 0.16841E+00 rms(broyden)= 0.16839E+00
rms(prec ) = 0.22931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.2028 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2804.31835497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93523025
PAW double counting = 5460.78960253 -5399.31601220
entropy T*S EENTRO = 0.02230658
eigenvalues EBANDS = -592.99554488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47345765 eV
energy without entropy = -90.49576423 energy(sigma->0) = -90.48089318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8562429E-01 (-0.1360631E-01)
number of electron 50.0000142 magnetization
augmentation part 2.0469194 magnetization
Broyden mixing:
rms(total) = 0.43264E-01 rms(broyden)= 0.43241E-01
rms(prec ) = 0.85756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
2.3785 1.1067 1.1067 1.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2820.34779498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96962660
PAW double counting = 5774.42746888 -5713.01076452
entropy T*S EENTRO = 0.02211529
eigenvalues EBANDS = -577.85779966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38783336 eV
energy without entropy = -90.40994864 energy(sigma->0) = -90.39520512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5561035E-02 (-0.4887790E-02)
number of electron 50.0000142 magnetization
augmentation part 2.0359724 magnetization
Broyden mixing:
rms(total) = 0.32992E-01 rms(broyden)= 0.32977E-01
rms(prec ) = 0.55237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
2.2241 2.2241 0.8968 1.1070 1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2829.09712542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34009701
PAW double counting = 5813.00137929 -5751.59918807
entropy T*S EENTRO = 0.02180816
eigenvalues EBANDS = -569.45855833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38227232 eV
energy without entropy = -90.40408048 energy(sigma->0) = -90.38954171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3198929E-02 (-0.6693720E-03)
number of electron 50.0000142 magnetization
augmentation part 2.0378938 magnetization
Broyden mixing:
rms(total) = 0.14257E-01 rms(broyden)= 0.14256E-01
rms(prec ) = 0.33660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
2.6596 2.0159 1.0664 1.0664 1.2020 1.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2829.83141706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28507805
PAW double counting = 5763.14678741 -5701.71360256
entropy T*S EENTRO = 0.02188054
eigenvalues EBANDS = -568.70351267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38547125 eV
energy without entropy = -90.40735179 energy(sigma->0) = -90.39276477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3262584E-02 (-0.7778241E-03)
number of electron 50.0000142 magnetization
augmentation part 2.0427025 magnetization
Broyden mixing:
rms(total) = 0.13566E-01 rms(broyden)= 0.13554E-01
rms(prec ) = 0.24318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
2.6486 2.6486 0.9742 1.1421 1.1421 1.0526 1.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2832.25843800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35105149
PAW double counting = 5757.91567422 -5696.46697211
entropy T*S EENTRO = 0.02172430
eigenvalues EBANDS = -566.36108877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38873384 eV
energy without entropy = -90.41045813 energy(sigma->0) = -90.39597527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2831916E-02 (-0.1989349E-03)
number of electron 50.0000142 magnetization
augmentation part 2.0409930 magnetization
Broyden mixing:
rms(total) = 0.83007E-02 rms(broyden)= 0.82985E-02
rms(prec ) = 0.15330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
3.4246 2.5692 2.0040 0.9179 1.0749 1.0749 1.0523 1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2833.32167017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34334259
PAW double counting = 5738.18214274 -5676.73090448
entropy T*S EENTRO = 0.02167143
eigenvalues EBANDS = -565.29546289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39156575 eV
energy without entropy = -90.41323718 energy(sigma->0) = -90.39878956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2917563E-02 (-0.1228599E-03)
number of electron 50.0000142 magnetization
augmentation part 2.0397501 magnetization
Broyden mixing:
rms(total) = 0.64221E-02 rms(broyden)= 0.64198E-02
rms(prec ) = 0.98902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
4.2591 2.4282 2.4282 1.1412 1.1412 1.0452 0.8942 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2834.78754972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38330425
PAW double counting = 5749.59356839 -5688.14293015
entropy T*S EENTRO = 0.02158909
eigenvalues EBANDS = -563.87178021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39448332 eV
energy without entropy = -90.41607241 energy(sigma->0) = -90.40167968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2218575E-02 (-0.4282759E-04)
number of electron 50.0000142 magnetization
augmentation part 2.0388358 magnetization
Broyden mixing:
rms(total) = 0.45723E-02 rms(broyden)= 0.45712E-02
rms(prec ) = 0.67704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7909
5.2489 2.6628 2.3832 1.5465 1.0318 1.0318 1.0720 1.0720 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2835.34763264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39818774
PAW double counting = 5754.09273831 -5692.64474543
entropy T*S EENTRO = 0.02155730
eigenvalues EBANDS = -563.32612221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39670189 eV
energy without entropy = -90.41825919 energy(sigma->0) = -90.40388766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1400167E-02 (-0.6995726E-04)
number of electron 50.0000142 magnetization
augmentation part 2.0407935 magnetization
Broyden mixing:
rms(total) = 0.33194E-02 rms(broyden)= 0.33153E-02
rms(prec ) = 0.46486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
5.8741 2.9056 2.6419 1.7672 1.0052 1.0052 1.1392 1.1392 1.1517 0.9258
0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2835.23943614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38031005
PAW double counting = 5747.99829405 -5686.54561592
entropy T*S EENTRO = 0.02155762
eigenvalues EBANDS = -563.42252675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39810206 eV
energy without entropy = -90.41965967 energy(sigma->0) = -90.40528793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8054174E-03 (-0.1421044E-04)
number of electron 50.0000142 magnetization
augmentation part 2.0406853 magnetization
Broyden mixing:
rms(total) = 0.19277E-02 rms(broyden)= 0.19273E-02
rms(prec ) = 0.24606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8675
6.3858 2.9877 2.3411 2.3411 1.0253 1.0253 1.1121 1.1121 1.2366 0.8634
0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2835.31243121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38073152
PAW double counting = 5750.59285598 -5689.14090300
entropy T*S EENTRO = 0.02156719
eigenvalues EBANDS = -563.35004298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39890748 eV
energy without entropy = -90.42047466 energy(sigma->0) = -90.40609654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2347005E-03 (-0.7662042E-05)
number of electron 50.0000142 magnetization
augmentation part 2.0403959 magnetization
Broyden mixing:
rms(total) = 0.78766E-03 rms(broyden)= 0.78621E-03
rms(prec ) = 0.11275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
6.9519 3.4226 2.4060 2.2787 1.0348 1.0348 1.2510 1.2510 1.3391 1.1041
1.1041 0.8943 0.8943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2835.27190441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37826086
PAW double counting = 5751.01020549 -5689.55832189
entropy T*S EENTRO = 0.02155132
eigenvalues EBANDS = -563.38824859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39914218 eV
energy without entropy = -90.42069350 energy(sigma->0) = -90.40632595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1414510E-03 (-0.1659815E-05)
number of electron 50.0000142 magnetization
augmentation part 2.0402262 magnetization
Broyden mixing:
rms(total) = 0.38090E-03 rms(broyden)= 0.38049E-03
rms(prec ) = 0.57721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
7.2674 3.9218 2.6036 2.3303 1.6160 1.0412 1.0412 1.1820 1.1820 1.0993
1.0993 0.9602 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2835.28345466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37905974
PAW double counting = 5751.88628702 -5690.43456785
entropy T*S EENTRO = 0.02153090
eigenvalues EBANDS = -563.37745381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39928363 eV
energy without entropy = -90.42081452 energy(sigma->0) = -90.40646059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4936746E-04 (-0.6107172E-06)
number of electron 50.0000142 magnetization
augmentation part 2.0402456 magnetization
Broyden mixing:
rms(total) = 0.24345E-03 rms(broyden)= 0.24339E-03
rms(prec ) = 0.34969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9626
7.5195 4.1925 2.4213 2.4213 1.4693 1.4693 1.6600 1.0418 1.0418 1.1647
1.1647 1.1565 0.9234 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2835.26874848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37836366
PAW double counting = 5751.75304597 -5690.30112034
entropy T*S EENTRO = 0.02153880
eigenvalues EBANDS = -563.39172764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39933299 eV
energy without entropy = -90.42087179 energy(sigma->0) = -90.40651259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3770584E-04 (-0.5614324E-06)
number of electron 50.0000142 magnetization
augmentation part 2.0402677 magnetization
Broyden mixing:
rms(total) = 0.29098E-03 rms(broyden)= 0.29087E-03
rms(prec ) = 0.36827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9680
7.7152 4.5352 2.7337 2.3324 2.3324 1.5016 1.1598 1.1598 1.0513 1.0513
1.0950 1.0950 0.9881 0.9881 0.8749 0.8749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2835.26331025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37837440
PAW double counting = 5751.37959382 -5689.92777701
entropy T*S EENTRO = 0.02155320
eigenvalues EBANDS = -563.39711990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39937070 eV
energy without entropy = -90.42092390 energy(sigma->0) = -90.40655510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1035989E-04 (-0.1572325E-06)
number of electron 50.0000142 magnetization
augmentation part 2.0402515 magnetization
Broyden mixing:
rms(total) = 0.17258E-03 rms(broyden)= 0.17257E-03
rms(prec ) = 0.22458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9589
7.7097 4.7680 2.7161 2.5623 2.2224 1.6707 1.2752 1.2752 1.0378 1.0378
1.1525 1.1525 1.0297 1.0297 0.8859 0.8859 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2835.26713142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37868398
PAW double counting = 5751.33613539 -5689.88435816
entropy T*S EENTRO = 0.02154423
eigenvalues EBANDS = -563.39357012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39938106 eV
energy without entropy = -90.42092529 energy(sigma->0) = -90.40656247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3289670E-05 (-0.2831903E-06)
number of electron 50.0000142 magnetization
augmentation part 2.0402515 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.77416384
-Hartree energ DENC = -2835.26100240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37827835
PAW double counting = 5751.13664368 -5689.68475268
entropy T*S EENTRO = 0.02153396
eigenvalues EBANDS = -563.39940031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39938435 eV
energy without entropy = -90.42091831 energy(sigma->0) = -90.40656234
--------------------------------------------------------------------------------------------------------
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 -79.7135 2 -79.6886 3 -79.6151 4 -79.6883 5 -93.1037
6 -93.0990 7 -92.9423 8 -92.8315 9 -39.6999 10 -39.6706
11 -39.6189 12 -39.6329 13 -39.4873 14 -39.6103 15 -39.8107
16 -39.7443 17 -39.8220 18 -43.9099
E-fermi : -5.7976 XC(G=0): -2.6637 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2166 2.00000
2 -24.0256 2.00000
3 -23.6606 2.00000
4 -23.3427 2.00000
5 -14.0840 2.00000
6 -13.3653 2.00000
7 -12.6505 2.00000
8 -11.6090 2.00000
9 -10.5636 2.00000
10 -9.7592 2.00000
11 -9.4622 2.00000
12 -9.3059 2.00000
13 -8.9964 2.00000
14 -8.6139 2.00000
15 -8.4652 2.00000
16 -8.1982 2.00000
17 -7.9149 2.00000
18 -7.6566 2.00000
19 -7.1356 2.00000
20 -6.8503 2.00000
21 -6.7398 2.00000
22 -6.5282 2.00000
23 -6.4636 2.00003
24 -6.1297 2.04058
25 -5.9486 1.95546
26 -0.0645 0.00000
27 0.0736 0.00000
28 0.5253 0.00000
29 0.6104 0.00000
30 0.7108 0.00000
31 1.1306 0.00000
32 1.4038 0.00000
33 1.5182 0.00000
34 1.5574 0.00000
35 1.7201 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2172 2.00000
2 -24.0261 2.00000
3 -23.6611 2.00000
4 -23.3432 2.00000
5 -14.0842 2.00000
6 -13.3656 2.00000
7 -12.6510 2.00000
8 -11.6093 2.00000
9 -10.5632 2.00000
10 -9.7591 2.00000
11 -9.4648 2.00000
12 -9.3062 2.00000
13 -8.9962 2.00000
14 -8.6145 2.00000
15 -8.4651 2.00000
16 -8.1977 2.00000
17 -7.9157 2.00000
18 -7.6572 2.00000
19 -7.1383 2.00000
20 -6.8516 2.00000
21 -6.7407 2.00000
22 -6.5283 2.00000
23 -6.4665 2.00002
24 -6.1233 2.04350
25 -5.9551 1.97361
26 0.0048 0.00000
27 0.1083 0.00000
28 0.5409 0.00000
29 0.6506 0.00000
30 0.7633 0.00000
31 0.8881 0.00000
32 1.2716 0.00000
33 1.4375 0.00000
34 1.6710 0.00000
35 1.7297 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2172 2.00000
2 -24.0260 2.00000
3 -23.6611 2.00000
4 -23.3432 2.00000
5 -14.0838 2.00000
6 -13.3654 2.00000
7 -12.6524 2.00000
8 -11.6096 2.00000
9 -10.5608 2.00000
10 -9.7597 2.00000
11 -9.4630 2.00000
12 -9.3086 2.00000
13 -8.9964 2.00000
14 -8.6134 2.00000
15 -8.4673 2.00000
16 -8.2002 2.00000
17 -7.9174 2.00000
18 -7.6558 2.00000
19 -7.1356 2.00000
20 -6.8506 2.00000
21 -6.7399 2.00000
22 -6.5328 2.00000
23 -6.4621 2.00003
24 -6.1304 2.04029
25 -5.9446 1.94309
26 -0.0499 0.00000
27 0.1063 0.00000
28 0.5133 0.00000
29 0.6267 0.00000
30 0.8926 0.00000
31 1.0079 0.00000
32 1.0741 0.00000
33 1.4705 0.00000
34 1.5966 0.00000
35 1.6806 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2171 2.00000
2 -24.0261 2.00000
3 -23.6610 2.00000
4 -23.3432 2.00000
5 -14.0843 2.00000
6 -13.3654 2.00000
7 -12.6510 2.00000
8 -11.6096 2.00000
9 -10.5634 2.00000
10 -9.7599 2.00000
11 -9.4631 2.00000
12 -9.3069 2.00000
13 -8.9961 2.00000
14 -8.6138 2.00000
15 -8.4656 2.00000
16 -8.1989 2.00000
17 -7.9158 2.00000
18 -7.6573 2.00000
19 -7.1379 2.00000
20 -6.8486 2.00000
21 -6.7403 2.00000
22 -6.5285 2.00000
23 -6.4656 2.00002
24 -6.1307 2.04016
25 -5.9495 1.95805
26 0.0023 0.00000
27 0.1109 0.00000
28 0.5131 0.00000
29 0.6162 0.00000
30 0.7438 0.00000
31 1.0133 0.00000
32 1.2013 0.00000
33 1.4790 0.00000
34 1.5919 0.00000
35 1.6640 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2172 2.00000
2 -24.0260 2.00000
3 -23.6611 2.00000
4 -23.3431 2.00000
5 -14.0838 2.00000
6 -13.3654 2.00000
7 -12.6525 2.00000
8 -11.6094 2.00000
9 -10.5601 2.00000
10 -9.7592 2.00000
11 -9.4650 2.00000
12 -9.3083 2.00000
13 -8.9956 2.00000
14 -8.6134 2.00000
15 -8.4669 2.00000
16 -8.1995 2.00000
17 -7.9178 2.00000
18 -7.6556 2.00000
19 -7.1376 2.00000
20 -6.8511 2.00000
21 -6.7398 2.00000
22 -6.5321 2.00000
23 -6.4642 2.00003
24 -6.1231 2.04357
25 -5.9501 1.95982
26 0.0040 0.00000
27 0.1276 0.00000
28 0.5638 0.00000
29 0.7001 0.00000
30 0.8183 0.00000
31 0.9852 0.00000
32 1.1637 0.00000
33 1.3060 0.00000
34 1.5068 0.00000
35 1.6349 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2172 2.00000
2 -24.0260 2.00000
3 -23.6610 2.00000
4 -23.3432 2.00000
5 -14.0839 2.00000
6 -13.3652 2.00000
7 -12.6526 2.00000
8 -11.6097 2.00000
9 -10.5603 2.00000
10 -9.7599 2.00000
11 -9.4632 2.00000
12 -9.3091 2.00000
13 -8.9954 2.00000
14 -8.6128 2.00000
15 -8.4673 2.00000
16 -8.2005 2.00000
17 -7.9179 2.00000
18 -7.6556 2.00000
19 -7.1372 2.00000
20 -6.8482 2.00000
21 -6.7393 2.00000
22 -6.5324 2.00000
23 -6.4637 2.00003
24 -6.1308 2.04011
25 -5.9446 1.94302
26 -0.0133 0.00000
27 0.1436 0.00000
28 0.5384 0.00000
29 0.6635 0.00000
30 0.8221 0.00000
31 1.0334 0.00000
32 1.1424 0.00000
33 1.2793 0.00000
34 1.5299 0.00000
35 1.6633 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2171 2.00000
2 -24.0260 2.00000
3 -23.6610 2.00000
4 -23.3433 2.00000
5 -14.0843 2.00000
6 -13.3654 2.00000
7 -12.6511 2.00000
8 -11.6094 2.00000
9 -10.5628 2.00000
10 -9.7594 2.00000
11 -9.4650 2.00000
12 -9.3066 2.00000
13 -8.9953 2.00000
14 -8.6136 2.00000
15 -8.4651 2.00000
16 -8.1981 2.00000
17 -7.9161 2.00000
18 -7.6574 2.00000
19 -7.1398 2.00000
20 -6.8492 2.00000
21 -6.7403 2.00000
22 -6.5283 2.00000
23 -6.4678 2.00002
24 -6.1234 2.04344
25 -5.9549 1.97303
26 0.0339 0.00000
27 0.1544 0.00000
28 0.5839 0.00000
29 0.6546 0.00000
30 0.7912 0.00000
31 0.9759 0.00000
32 1.2409 0.00000
33 1.3139 0.00000
34 1.4470 0.00000
35 1.6515 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2167 2.00000
2 -24.0257 2.00000
3 -23.6607 2.00000
4 -23.3428 2.00000
5 -14.0837 2.00000
6 -13.3650 2.00000
7 -12.6523 2.00000
8 -11.6092 2.00000
9 -10.5594 2.00000
10 -9.7592 2.00000
11 -9.4649 2.00000
12 -9.3085 2.00000
13 -8.9944 2.00000
14 -8.6123 2.00000
15 -8.4665 2.00000
16 -8.1993 2.00000
17 -7.9178 2.00000
18 -7.6550 2.00000
19 -7.1385 2.00000
20 -6.8482 2.00000
21 -6.7386 2.00000
22 -6.5317 2.00000
23 -6.4653 2.00002
24 -6.1227 2.04379
25 -5.9496 1.95825
26 0.0406 0.00000
27 0.1612 0.00000
28 0.5477 0.00000
29 0.6723 0.00000
30 0.9178 0.00000
31 1.0960 0.00000
32 1.1445 0.00000
33 1.3031 0.00000
34 1.4187 0.00000
35 1.5806 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
13.684 -16.767 -0.039 -0.016 0.006 0.049 0.020 -0.007
-16.767 20.575 0.050 0.020 -0.007 -0.063 -0.025 0.009
-0.039 0.050 -10.255 0.022 -0.044 12.669 -0.030 0.059
-0.016 0.020 0.022 -10.264 0.067 -0.030 12.680 -0.090
0.006 -0.007 -0.044 0.067 -10.339 0.059 -0.090 12.780
0.049 -0.063 12.669 -0.030 0.059 -15.570 0.040 -0.079
0.020 -0.025 -0.030 12.680 -0.090 0.040 -15.585 0.120
-0.007 0.009 0.059 -0.090 12.780 -0.079 0.120 -15.720
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.136 0.054 -0.020 0.055 0.022 -0.008
0.579 0.140 0.127 0.051 -0.018 0.025 0.010 -0.004
0.136 0.127 2.280 -0.043 0.088 0.285 -0.030 0.060
0.054 0.051 -0.043 2.307 -0.137 -0.030 0.298 -0.092
-0.020 -0.018 0.088 -0.137 2.448 0.060 -0.093 0.399
0.055 0.025 0.285 -0.030 0.060 0.040 -0.009 0.017
0.022 0.010 -0.030 0.298 -0.093 -0.009 0.045 -0.026
-0.008 -0.004 0.060 -0.092 0.399 0.017 -0.026 0.073
------------------------ 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 -31.76669 945.35042 -47.81166 -14.31800 -137.60594 -595.17268
Hartree 723.74440 1367.26165 744.26352 -43.21684 -80.48663 -430.33608
E(xc) -204.24309 -203.47370 -204.40400 0.17468 -0.11734 -0.29033
Local -1273.30222 -2863.76287 -1290.19185 69.67884 212.12310 1013.80559
n-local 17.07703 16.95908 16.09677 0.36489 -0.59957 -0.24453
augment 7.29350 6.28951 8.12393 -0.78365 0.30736 0.40013
Kinetic 750.62146 720.71701 763.74068 -12.19663 6.04166 11.71825
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0425573 -3.1258384 -2.6495500 -0.2966987 -0.3373558 -0.1196360
in kB -4.8747163 -5.0081474 -4.2450489 -0.4753639 -0.5405037 -0.1916781
external PRESSURE = -4.7093042 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
-----------------------------------------------------------------------------------------------
-.428E+02 0.172E+03 0.517E+02 0.452E+02 -.188E+03 -.582E+02 -.233E+01 0.160E+02 0.647E+01 0.235E-03 -.918E-03 -.853E-04
-.180E+02 -.404E+02 0.129E+03 0.281E+01 0.358E+02 -.139E+03 0.152E+02 0.465E+01 0.106E+02 0.111E-02 0.525E-03 0.319E-03
0.172E+02 0.635E+02 -.157E+03 -.608E+01 -.674E+02 0.172E+03 -.111E+02 0.390E+01 -.145E+02 0.142E-03 -.290E-03 0.158E-03
0.104E+03 -.144E+03 0.523E+02 -.132E+03 0.139E+03 -.769E+02 0.279E+02 0.495E+01 0.243E+02 -.260E-03 0.625E-03 0.510E-04
0.101E+03 0.142E+03 -.479E+01 -.104E+03 -.144E+03 0.432E+01 0.283E+01 0.236E+01 0.551E+00 0.704E-03 -.316E-03 -.398E-03
-.159E+03 0.597E+02 0.307E+02 0.163E+03 -.604E+02 -.309E+02 -.392E+01 0.756E+00 0.590E-01 0.120E-03 -.181E-02 0.866E-03
0.847E+02 -.454E+02 -.143E+03 -.867E+02 0.473E+02 0.145E+03 0.189E+01 -.215E+01 -.208E+01 -.153E-03 0.450E-03 -.551E-04
-.445E+02 -.142E+03 0.478E+02 0.448E+02 0.146E+03 -.479E+02 -.164E+00 -.337E+01 0.146E+00 0.180E-03 0.157E-02 0.297E-04
0.611E+01 0.444E+02 -.239E+02 -.595E+01 -.472E+02 0.255E+02 -.163E+00 0.274E+01 -.163E+01 0.247E-04 -.839E-04 -.281E-05
0.444E+02 0.160E+02 0.270E+02 -.470E+02 -.159E+02 -.291E+02 0.252E+01 -.707E-01 0.197E+01 -.199E-05 -.527E-04 0.350E-05
-.310E+02 0.272E+02 0.355E+02 0.324E+02 -.288E+02 -.379E+02 -.137E+01 0.163E+01 0.241E+01 0.510E-05 -.120E-03 0.400E-04
-.442E+02 -.201E+00 -.273E+02 0.463E+02 0.798E+00 0.297E+02 -.208E+01 -.600E+00 -.227E+01 0.395E-04 -.721E-04 0.625E-04
0.489E+02 -.118E+00 -.186E+02 -.521E+02 -.275E+00 0.190E+02 0.316E+01 0.354E+00 -.357E+00 -.614E-04 0.229E-04 0.243E-04
-.972E+01 -.185E+02 -.455E+02 0.111E+02 0.195E+02 0.480E+02 -.140E+01 -.991E+00 -.263E+01 -.449E-06 0.620E-04 0.472E-04
0.247E+02 -.288E+02 0.223E+02 -.275E+02 0.301E+02 -.232E+02 0.276E+01 -.131E+01 0.854E+00 0.400E-04 0.799E-04 0.232E-04
-.298E+02 -.202E+02 0.284E+02 0.319E+02 0.209E+02 -.304E+02 -.221E+01 -.730E+00 0.203E+01 -.190E-04 0.733E-04 0.106E-04
-.218E+02 -.285E+02 -.246E+02 0.226E+02 0.296E+02 0.273E+02 -.853E+00 -.110E+01 -.268E+01 -.156E-04 0.772E-04 0.821E-05
-.553E+02 -.778E+02 -.272E+01 0.609E+02 0.829E+02 0.253E+01 -.585E+01 -.546E+01 0.211E+00 -.176E-03 -.733E-04 0.226E-04
-----------------------------------------------------------------------------------------------
-.248E+02 -.216E+02 -.234E+02 0.639E-13 0.568E-13 -.844E-13 0.248E+02 0.216E+02 0.234E+02 0.191E-02 -.255E-03 0.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64044 2.50661 4.89106 0.032648 -0.013697 -0.005932
5.28958 4.84160 3.70755 0.009167 0.044324 -0.004285
3.19783 3.63028 6.88540 0.043982 -0.016306 -0.026765
2.67805 6.17189 6.01230 0.454054 0.644036 -0.253265
3.28491 2.39446 5.80654 0.042796 0.107562 0.082565
5.86214 3.42340 4.30426 0.093386 0.038112 -0.057851
2.52896 5.09430 7.24178 -0.142493 -0.247137 0.292404
5.48754 6.47636 3.63856 0.134776 -0.030221 -0.006302
3.36073 1.11754 6.56101 0.005907 -0.014038 0.030194
2.11171 2.42655 4.90007 -0.116483 -0.008280 -0.063046
6.49378 2.66734 3.19588 -0.006344 -0.050252 -0.035719
6.84637 3.71460 5.38587 -0.027807 -0.002486 0.047868
1.06397 4.91873 7.41183 -0.003821 -0.038836 0.031842
3.20233 5.57589 8.48252 0.001262 0.008628 -0.055266
4.19955 7.09640 3.24081 -0.079800 0.025211 -0.056444
6.55888 6.82841 2.65434 -0.074196 -0.018138 0.043053
5.88589 7.01477 4.97999 -0.025640 -0.030682 0.011494
3.40821 6.82606 6.01082 -0.341391 -0.397798 0.025455
-----------------------------------------------------------------------------------
total drift: 0.018161 -0.003918 0.036285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3993843495 eV
energy without entropy= -90.4209183144 energy(sigma->0) = -90.40656234
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.980 0.005 4.219
2 1.234 2.973 0.005 4.212
3 1.236 2.972 0.005 4.213
4 1.244 2.946 0.010 4.201
5 0.671 0.960 0.308 1.940
6 0.670 0.961 0.311 1.941
7 0.675 0.965 0.304 1.944
8 0.686 0.979 0.204 1.868
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
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 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.131
User time (sec): 161.208
System time (sec): 0.924
Elapsed time (sec): 162.267
Maximum memory used (kb): 883916.
Average memory used (kb): N/A
Minor page faults: 153110
Major page faults: 0
Voluntary context switches: 3121