iterations/neb0_image07_iter90_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 00:40:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.221 0.490- 5 1.65 6 1.65
2 0.556 0.464 0.403- 6 1.63 8 1.64
3 0.327 0.353 0.680- 7 1.65 5 1.65
4 0.370 0.586 0.547- 7 1.65 8 1.66
5 0.331 0.224 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.600 0.313 0.445- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.298 0.516 0.678- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.453- 16 1.49 17 1.50 2 1.64 4 1.66
9 0.327 0.100 0.662- 5 1.49
10 0.216 0.231 0.482- 5 1.50
11 0.660 0.256 0.322- 6 1.48
12 0.694 0.321 0.560- 6 1.49
13 0.152 0.541 0.668- 7 1.49
14 0.355 0.569 0.804- 7 1.49
15 0.352 0.821 0.426- 18 0.75
16 0.483 0.683 0.325- 8 1.49
17 0.606 0.683 0.536- 8 1.50
18 0.309 0.779 0.472- 15 0.75
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)
0.470550390 0.221098250 0.489749880
0.555853350 0.464241780 0.402885150
0.327068480 0.353348030 0.679863040
0.369592830 0.586301680 0.547301550
0.331342350 0.223508220 0.577567010
0.600072900 0.312608900 0.444975460
0.298491870 0.515671040 0.677906330
0.503819980 0.610994010 0.453226890
0.326795030 0.100386720 0.661648440
0.215920820 0.231094200 0.482351670
0.659941130 0.256047960 0.322051890
0.693678550 0.321163810 0.560340720
0.152213110 0.541012390 0.668183120
0.354927710 0.569268520 0.804384330
0.351998630 0.820922770 0.426340160
0.483085870 0.682777910 0.324711580
0.605862090 0.683100620 0.535908520
0.308871030 0.778971170 0.471662190
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)
0.47055039 0.22109825 0.48974988
0.55585335 0.46424178 0.40288515
0.32706848 0.35334803 0.67986304
0.36959283 0.58630168 0.54730155
0.33134235 0.22350822 0.57756701
0.60007290 0.31260890 0.44497546
0.29849187 0.51567104 0.67790633
0.50381998 0.61099401 0.45322689
0.32679503 0.10038672 0.66164844
0.21592082 0.23109420 0.48235167
0.65994113 0.25604796 0.32205189
0.69367855 0.32116381 0.56034072
0.15221311 0.54101239 0.66818312
0.35492771 0.56926852 0.80438433
0.35199863 0.82092277 0.42634016
0.48308587 0.68277791 0.32471158
0.60586209 0.68310062 0.53590852
0.30887103 0.77897117 0.47166219
position of ions in cartesian coordinates (Angst):
4.70550390 2.21098250 4.89749880
5.55853350 4.64241780 4.02885150
3.27068480 3.53348030 6.79863040
3.69592830 5.86301680 5.47301550
3.31342350 2.23508220 5.77567010
6.00072900 3.12608900 4.44975460
2.98491870 5.15671040 6.77906330
5.03819980 6.10994010 4.53226890
3.26795030 1.00386720 6.61648440
2.15920820 2.31094200 4.82351670
6.59941130 2.56047960 3.22051890
6.93678550 3.21163810 5.60340720
1.52213110 5.41012390 6.68183120
3.54927710 5.69268520 8.04384330
3.51998630 8.20922770 4.26340160
4.83085870 6.82777910 3.24711580
6.05862090 6.83100620 5.35908520
3.08871030 7.78971170 4.71662190
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4061 (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) : 0.3764970E+03 (-0.1427483E+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 = 1106.32923075
-Hartree energ DENC = -2897.62244230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29865440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00258242
eigenvalues EBANDS = -265.23064645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.49703198 eV
energy without entropy = 376.49961439 energy(sigma->0) = 376.49789278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3730814E+03 (-0.3610748E+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 = 1106.32923075
-Hartree energ DENC = -2897.62244230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29865440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00639929
eigenvalues EBANDS = -638.32102663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41563350 eV
energy without entropy = 3.40923421 energy(sigma->0) = 3.41350040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9974221E+02 (-0.9941222E+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 = 1106.32923075
-Hartree energ DENC = -2897.62244230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29865440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01519677
eigenvalues EBANDS = -738.07203820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.32658060 eV
energy without entropy = -96.34177736 energy(sigma->0) = -96.33164619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4536643E+01 (-0.4525906E+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 = 1106.32923075
-Hartree energ DENC = -2897.62244230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29865440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02042062
eigenvalues EBANDS = -742.61390548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.86322402 eV
energy without entropy = -100.88364464 energy(sigma->0) = -100.87003089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9116119E-01 (-0.9112307E-01)
number of electron 50.0000070 magnetization
augmentation part 2.6958660 magnetization
Broyden mixing:
rms(total) = 0.22613E+01 rms(broyden)= 0.22605E+01
rms(prec ) = 0.27636E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -2897.62244230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29865440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02004084
eigenvalues EBANDS = -742.70468689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95438521 eV
energy without entropy = -100.97442605 energy(sigma->0) = -100.96106549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8591351E+01 (-0.3070360E+01)
number of electron 50.0000060 magnetization
augmentation part 2.1280237 magnetization
Broyden mixing:
rms(total) = 0.11843E+01 rms(broyden)= 0.11839E+01
rms(prec ) = 0.13165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -2999.31429481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06269920
PAW double counting = 3146.06775452 -3084.44713577
entropy T*S EENTRO = 0.01945881
eigenvalues EBANDS = -637.71589821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.36303433 eV
energy without entropy = -92.38249314 energy(sigma->0) = -92.36952060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8589604E+00 (-0.1663470E+00)
number of electron 50.0000059 magnetization
augmentation part 2.0414845 magnetization
Broyden mixing:
rms(total) = 0.48081E+00 rms(broyden)= 0.48075E+00
rms(prec ) = 0.58568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1139 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3025.78638485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20710053
PAW double counting = 4845.35723112 -4783.85715660
entropy T*S EENTRO = 0.01676716
eigenvalues EBANDS = -612.40601327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50407396 eV
energy without entropy = -91.52084113 energy(sigma->0) = -91.50966302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3808437E+00 (-0.5640733E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0612112 magnetization
Broyden mixing:
rms(total) = 0.16248E+00 rms(broyden)= 0.16247E+00
rms(prec ) = 0.22266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.1841 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3041.60076461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49819748
PAW double counting = 5606.13988116 -5544.64795014
entropy T*S EENTRO = 0.01502248
eigenvalues EBANDS = -597.49199861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12323028 eV
energy without entropy = -91.13825276 energy(sigma->0) = -91.12823777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8399854E-01 (-0.1317624E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0627560 magnetization
Broyden mixing:
rms(total) = 0.42625E-01 rms(broyden)= 0.42604E-01
rms(prec ) = 0.86478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5894
2.4643 1.0932 1.0932 1.7068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3057.55822482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49450768
PAW double counting = 5901.93526287 -5840.49762596
entropy T*S EENTRO = 0.01492314
eigenvalues EBANDS = -582.39245659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03923173 eV
energy without entropy = -91.05415488 energy(sigma->0) = -91.04420611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9469436E-02 (-0.4671055E-02)
number of electron 50.0000059 magnetization
augmentation part 2.0523697 magnetization
Broyden mixing:
rms(total) = 0.30563E-01 rms(broyden)= 0.30551E-01
rms(prec ) = 0.53348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
2.4610 2.4610 0.9346 1.1397 1.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3067.82773813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89869704
PAW double counting = 5916.96129141 -5855.53759455
entropy T*S EENTRO = 0.01512815
eigenvalues EBANDS = -572.50392817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02976230 eV
energy without entropy = -91.04489045 energy(sigma->0) = -91.03480501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4553811E-02 (-0.1170730E-02)
number of electron 50.0000059 magnetization
augmentation part 2.0589897 magnetization
Broyden mixing:
rms(total) = 0.13652E-01 rms(broyden)= 0.13645E-01
rms(prec ) = 0.29561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
2.7999 2.1324 1.7739 0.9344 1.1429 1.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3068.97810167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80218047
PAW double counting = 5831.62771340 -5770.15845906
entropy T*S EENTRO = 0.01500856
eigenvalues EBANDS = -571.30703977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03431611 eV
energy without entropy = -91.04932467 energy(sigma->0) = -91.03931896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3270545E-02 (-0.3671321E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0612281 magnetization
Broyden mixing:
rms(total) = 0.14560E-01 rms(broyden)= 0.14558E-01
rms(prec ) = 0.22468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
3.4391 2.6520 1.8244 1.0168 1.0168 1.1335 1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3071.76566681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88314106
PAW double counting = 5844.36853964 -5782.89128570
entropy T*S EENTRO = 0.01498952
eigenvalues EBANDS = -568.61168631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03758665 eV
energy without entropy = -91.05257617 energy(sigma->0) = -91.04258316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3635272E-02 (-0.2543021E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0569889 magnetization
Broyden mixing:
rms(total) = 0.54150E-02 rms(broyden)= 0.54082E-02
rms(prec ) = 0.98934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8002
4.2604 2.5495 2.2189 1.1292 1.1292 1.0298 1.0425 1.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3073.44825956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90857798
PAW double counting = 5849.61392599 -5788.14171864
entropy T*S EENTRO = 0.01504717
eigenvalues EBANDS = -566.95317682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04122192 eV
energy without entropy = -91.05626910 energy(sigma->0) = -91.04623765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2578122E-02 (-0.6249260E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0562248 magnetization
Broyden mixing:
rms(total) = 0.57126E-02 rms(broyden)= 0.57116E-02
rms(prec ) = 0.80609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
5.2599 2.6225 2.4301 1.5236 0.9156 1.0864 1.0864 1.0323 1.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3074.26637678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93142183
PAW double counting = 5860.76453968 -5799.29391761
entropy T*S EENTRO = 0.01504063
eigenvalues EBANDS = -566.15888975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04380005 eV
energy without entropy = -91.05884068 energy(sigma->0) = -91.04881359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2578443E-02 (-0.3007466E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0566584 magnetization
Broyden mixing:
rms(total) = 0.33347E-02 rms(broyden)= 0.33343E-02
rms(prec ) = 0.46566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9877
6.3361 2.7963 2.4287 2.0619 1.1056 1.1056 0.9483 0.9483 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3074.45153053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92793831
PAW double counting = 5857.62626241 -5796.15656511
entropy T*S EENTRO = 0.01503778
eigenvalues EBANDS = -565.97190329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04637849 eV
energy without entropy = -91.06141627 energy(sigma->0) = -91.05139108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1046513E-02 (-0.3546126E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0583097 magnetization
Broyden mixing:
rms(total) = 0.26640E-02 rms(broyden)= 0.26620E-02
rms(prec ) = 0.35032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0453
6.7421 3.2983 2.5924 2.0079 1.4571 1.1356 1.1356 1.1442 1.1442 0.9206
0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3074.24003336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91031717
PAW double counting = 5850.01888301 -5788.54600788
entropy T*S EENTRO = 0.01502271
eigenvalues EBANDS = -566.16998861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04742500 eV
energy without entropy = -91.06244772 energy(sigma->0) = -91.05243257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5615186E-03 (-0.1166878E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0577116 magnetization
Broyden mixing:
rms(total) = 0.10243E-02 rms(broyden)= 0.10231E-02
rms(prec ) = 0.13379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0289
7.1557 3.5962 2.6269 2.1290 1.8143 1.1099 1.1099 1.1109 1.1109 0.9203
0.9203 0.7428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3074.29747540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91355191
PAW double counting = 5853.32635789 -5791.85456039
entropy T*S EENTRO = 0.01502069
eigenvalues EBANDS = -566.11526316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04798652 eV
energy without entropy = -91.06300721 energy(sigma->0) = -91.05299342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1373304E-03 (-0.2159746E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0576084 magnetization
Broyden mixing:
rms(total) = 0.75389E-03 rms(broyden)= 0.75377E-03
rms(prec ) = 0.98976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0724
7.4773 4.0564 2.5803 2.3856 1.9649 1.1311 1.1311 1.1613 1.1613 1.0191
1.0191 0.9270 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3074.27797851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91291266
PAW double counting = 5853.70867937 -5792.23679243
entropy T*S EENTRO = 0.01502454
eigenvalues EBANDS = -566.13435143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04812385 eV
energy without entropy = -91.06314839 energy(sigma->0) = -91.05313203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.9702276E-04 (-0.2236422E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0574669 magnetization
Broyden mixing:
rms(total) = 0.38102E-03 rms(broyden)= 0.38027E-03
rms(prec ) = 0.52136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0132
7.5881 4.2296 2.5878 2.5878 1.8245 1.1450 1.1450 1.3392 1.1668 1.1668
0.9217 0.9217 0.9136 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3074.26154795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91249965
PAW double counting = 5853.78634533 -5792.31465734
entropy T*S EENTRO = 0.01503228
eigenvalues EBANDS = -566.15027480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04822087 eV
energy without entropy = -91.06325315 energy(sigma->0) = -91.05323163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2212706E-04 (-0.5827470E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0575497 magnetization
Broyden mixing:
rms(total) = 0.45863E-03 rms(broyden)= 0.45855E-03
rms(prec ) = 0.58340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
7.7412 4.5329 2.6244 2.6244 1.6917 1.6917 0.9795 0.9795 1.1140 1.1140
1.0289 1.0289 0.9390 0.9390 0.7538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3074.24283114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91132819
PAW double counting = 5853.46870666 -5791.99679370
entropy T*S EENTRO = 0.01502906
eigenvalues EBANDS = -566.16806402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04824300 eV
energy without entropy = -91.06327206 energy(sigma->0) = -91.05325269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1120612E-04 (-0.1849283E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0576046 magnetization
Broyden mixing:
rms(total) = 0.27136E-03 rms(broyden)= 0.27128E-03
rms(prec ) = 0.34314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
7.8819 4.8108 2.7537 2.7537 1.9649 1.9649 1.0701 1.0701 1.0859 1.0859
1.1126 1.1126 0.9097 0.9097 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3074.24118192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91120988
PAW double counting = 5853.56489772 -5792.09293105
entropy T*S EENTRO = 0.01502570
eigenvalues EBANDS = -566.16965648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04825421 eV
energy without entropy = -91.06327991 energy(sigma->0) = -91.05326277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1134595E-04 (-0.2830301E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0575760 magnetization
Broyden mixing:
rms(total) = 0.12038E-03 rms(broyden)= 0.12011E-03
rms(prec ) = 0.14269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0025
7.9520 4.9792 2.9495 2.5918 2.2262 2.0310 1.0787 1.0787 1.1328 1.1328
1.1501 1.1501 0.9551 0.9551 0.9671 0.9671 0.7454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3074.25287225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91189230
PAW double counting = 5853.94583887 -5792.47402591
entropy T*S EENTRO = 0.01502483
eigenvalues EBANDS = -566.15850534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04826555 eV
energy without entropy = -91.06329038 energy(sigma->0) = -91.05327383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1630227E-05 (-0.6544406E-07)
number of electron 50.0000059 magnetization
augmentation part 2.0575760 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32923075
-Hartree energ DENC = -3074.25442581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91199805
PAW double counting = 5853.88511058 -5792.41331088
entropy T*S EENTRO = 0.01502521
eigenvalues EBANDS = -566.15704628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04826718 eV
energy without entropy = -91.06329239 energy(sigma->0) = -91.05327559
--------------------------------------------------------------------------------------------------------
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 -79.6835 2 -79.6440 3 -79.7101 4 -79.7512 5 -93.1659
6 -93.0821 7 -93.1852 8 -93.1927 9 -39.6695 10 -39.6352
11 -39.6856 12 -39.6556 13 -39.7152 14 -39.7130 15 -40.3826
16 -39.6834 17 -39.6728 18 -40.4706
E-fermi : -5.7290 XC(G=0): -2.5813 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3125 2.00000
2 -23.7892 2.00000
3 -23.7669 2.00000
4 -23.2237 2.00000
5 -14.2720 2.00000
6 -13.0674 2.00000
7 -12.9947 2.00000
8 -11.0408 2.00000
9 -10.4455 2.00000
10 -9.8964 2.00000
11 -9.5669 2.00000
12 -9.2617 2.00000
13 -9.1369 2.00000
14 -8.9248 2.00000
15 -8.5551 2.00000
16 -8.4758 2.00000
17 -8.0175 2.00000
18 -7.6342 2.00000
19 -7.5928 2.00000
20 -7.1410 2.00000
21 -6.9452 2.00000
22 -6.7267 2.00000
23 -6.1990 2.00441
24 -6.1846 2.00589
25 -5.8924 1.98860
26 0.1563 0.00000
27 0.3292 0.00000
28 0.4423 0.00000
29 0.6057 0.00000
30 0.8056 0.00000
31 1.3135 0.00000
32 1.4372 0.00000
33 1.4803 0.00000
34 1.5714 0.00000
35 1.7174 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7897 2.00000
3 -23.7673 2.00000
4 -23.2243 2.00000
5 -14.2722 2.00000
6 -13.0678 2.00000
7 -12.9949 2.00000
8 -11.0414 2.00000
9 -10.4446 2.00000
10 -9.8966 2.00000
11 -9.5681 2.00000
12 -9.2622 2.00000
13 -9.1381 2.00000
14 -8.9249 2.00000
15 -8.5552 2.00000
16 -8.4768 2.00000
17 -8.0178 2.00000
18 -7.6350 2.00000
19 -7.5938 2.00000
20 -7.1420 2.00000
21 -6.9461 2.00000
22 -6.7280 2.00000
23 -6.1985 2.00445
24 -6.1825 2.00613
25 -5.8986 2.00274
26 0.2603 0.00000
27 0.3793 0.00000
28 0.4717 0.00000
29 0.6526 0.00000
30 0.7869 0.00000
31 0.9581 0.00000
32 1.3685 0.00000
33 1.5322 0.00000
34 1.5799 0.00000
35 1.7270 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7897 2.00000
3 -23.7674 2.00000
4 -23.2242 2.00000
5 -14.2714 2.00000
6 -13.0702 2.00000
7 -12.9950 2.00000
8 -11.0388 2.00000
9 -10.4244 2.00000
10 -9.9153 2.00000
11 -9.5816 2.00000
12 -9.2864 2.00000
13 -9.1363 2.00000
14 -8.9215 2.00000
15 -8.5101 2.00000
16 -8.4680 2.00000
17 -8.0417 2.00000
18 -7.6222 2.00000
19 -7.5933 2.00000
20 -7.1457 2.00000
21 -6.9400 2.00000
22 -6.7430 2.00000
23 -6.2106 2.00346
24 -6.1836 2.00601
25 -5.8869 1.97467
26 0.2264 0.00000
27 0.4243 0.00000
28 0.4850 0.00000
29 0.6163 0.00000
30 0.8892 0.00000
31 1.1749 0.00000
32 1.2658 0.00000
33 1.5010 0.00000
34 1.5651 0.00000
35 1.6982 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7898 2.00000
3 -23.7673 2.00000
4 -23.2242 2.00000
5 -14.2722 2.00000
6 -13.0677 2.00000
7 -12.9949 2.00000
8 -11.0413 2.00000
9 -10.4455 2.00000
10 -9.8969 2.00000
11 -9.5673 2.00000
12 -9.2622 2.00000
13 -9.1378 2.00000
14 -8.9252 2.00000
15 -8.5557 2.00000
16 -8.4752 2.00000
17 -8.0186 2.00000
18 -7.6348 2.00000
19 -7.5937 2.00000
20 -7.1423 2.00000
21 -6.9441 2.00000
22 -6.7278 2.00000
23 -6.1996 2.00435
24 -6.1865 2.00567
25 -5.8943 1.99317
26 0.2400 0.00000
27 0.4007 0.00000
28 0.5333 0.00000
29 0.5868 0.00000
30 0.7701 0.00000
31 0.8734 0.00000
32 1.3411 0.00000
33 1.5313 0.00000
34 1.6591 0.00000
35 1.7828 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7898 2.00000
3 -23.7672 2.00000
4 -23.2242 2.00000
5 -14.2713 2.00000
6 -13.0704 2.00000
7 -12.9950 2.00000
8 -11.0386 2.00000
9 -10.4232 2.00000
10 -9.9150 2.00000
11 -9.5824 2.00000
12 -9.2864 2.00000
13 -9.1369 2.00000
14 -8.9212 2.00000
15 -8.5093 2.00000
16 -8.4688 2.00000
17 -8.0416 2.00000
18 -7.6223 2.00000
19 -7.5934 2.00000
20 -7.1457 2.00000
21 -6.9404 2.00000
22 -6.7432 2.00000
23 -6.2099 2.00351
24 -6.1802 2.00642
25 -5.8925 1.98878
26 0.3000 0.00000
27 0.5189 0.00000
28 0.5633 0.00000
29 0.6557 0.00000
30 0.8943 0.00000
31 0.9469 0.00000
32 1.2742 0.00000
33 1.4291 0.00000
34 1.4480 0.00000
35 1.6033 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.7898 2.00000
3 -23.7673 2.00000
4 -23.2242 2.00000
5 -14.2714 2.00000
6 -13.0703 2.00000
7 -12.9949 2.00000
8 -11.0389 2.00000
9 -10.4240 2.00000
10 -9.9154 2.00000
11 -9.5815 2.00000
12 -9.2864 2.00000
13 -9.1369 2.00000
14 -8.9217 2.00000
15 -8.5100 2.00000
16 -8.4671 2.00000
17 -8.0423 2.00000
18 -7.6222 2.00000
19 -7.5932 2.00000
20 -7.1458 2.00000
21 -6.9384 2.00000
22 -6.7430 2.00000
23 -6.2107 2.00345
24 -6.1844 2.00591
25 -5.8879 1.97747
26 0.3109 0.00000
27 0.4160 0.00000
28 0.5546 0.00000
29 0.6614 0.00000
30 0.9365 0.00000
31 0.9761 0.00000
32 1.2241 0.00000
33 1.3738 0.00000
34 1.5721 0.00000
35 1.6651 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.7896 2.00000
3 -23.7674 2.00000
4 -23.2243 2.00000
5 -14.2723 2.00000
6 -13.0678 2.00000
7 -12.9949 2.00000
8 -11.0414 2.00000
9 -10.4443 2.00000
10 -9.8966 2.00000
11 -9.5680 2.00000
12 -9.2622 2.00000
13 -9.1387 2.00000
14 -8.9249 2.00000
15 -8.5552 2.00000
16 -8.4755 2.00000
17 -8.0184 2.00000
18 -7.6350 2.00000
19 -7.5940 2.00000
20 -7.1424 2.00000
21 -6.9446 2.00000
22 -6.7280 2.00000
23 -6.1982 2.00448
24 -6.1835 2.00601
25 -5.8996 2.00493
26 0.2441 0.00000
27 0.4177 0.00000
28 0.5640 0.00000
29 0.6935 0.00000
30 0.8506 0.00000
31 1.0145 0.00000
32 1.2285 0.00000
33 1.3647 0.00000
34 1.5338 0.00000
35 1.6127 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3124 2.00000
2 -23.7894 2.00000
3 -23.7670 2.00000
4 -23.2238 2.00000
5 -14.2712 2.00000
6 -13.0702 2.00000
7 -12.9947 2.00000
8 -11.0383 2.00000
9 -10.4227 2.00000
10 -9.9147 2.00000
11 -9.5820 2.00000
12 -9.2860 2.00000
13 -9.1373 2.00000
14 -8.9210 2.00000
15 -8.5088 2.00000
16 -8.4675 2.00000
17 -8.0417 2.00000
18 -7.6216 2.00000
19 -7.5929 2.00000
20 -7.1454 2.00000
21 -6.9386 2.00000
22 -6.7425 2.00000
23 -6.2095 2.00354
24 -6.1806 2.00636
25 -5.8928 1.98960
26 0.3216 0.00000
27 0.5022 0.00000
28 0.5712 0.00000
29 0.6900 0.00000
30 0.9926 0.00000
31 1.1475 0.00000
32 1.2239 0.00000
33 1.2970 0.00000
34 1.5116 0.00000
35 1.5598 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
13.678 -16.760 -0.044 -0.020 0.005 0.055 0.026 -0.006
-16.760 20.566 0.056 0.026 -0.006 -0.071 -0.033 0.008
-0.044 0.056 -10.251 0.012 -0.038 12.664 -0.016 0.051
-0.020 0.026 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.005 -0.006 -0.038 0.062 -10.343 0.051 -0.083 12.786
0.055 -0.071 12.664 -0.016 0.051 -15.563 0.021 -0.068
0.026 -0.033 -0.016 12.663 -0.083 0.021 -15.562 0.111
-0.006 0.008 0.051 -0.083 12.786 -0.068 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.153 0.071 -0.017 0.062 0.029 -0.007
0.569 0.139 0.143 0.066 -0.016 0.029 0.013 -0.003
0.153 0.143 2.266 -0.029 0.076 0.282 -0.017 0.053
0.071 0.066 -0.029 2.287 -0.116 -0.017 0.286 -0.084
-0.017 -0.016 0.076 -0.116 2.452 0.053 -0.084 0.408
0.062 0.029 0.282 -0.017 0.053 0.039 -0.005 0.015
0.029 0.013 -0.017 0.286 -0.084 -0.005 0.042 -0.023
-0.007 -0.003 0.053 -0.084 0.408 0.015 -0.023 0.076
------------------------ 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 64.64720 1247.21769 -205.53778 -57.90933 -66.59896 -730.53230
Hartree 781.24326 1692.30511 600.70491 -50.54082 -45.63040 -474.95145
E(xc) -204.57985 -203.96814 -204.85000 -0.04387 -0.12209 -0.66078
Local -1424.58743 -3498.48345 -983.44724 110.17558 108.94580 1180.94316
n-local 13.87231 14.33177 16.20359 0.35770 0.19024 0.44424
augment 7.70704 6.92889 7.76682 -0.09754 0.06951 0.78043
Kinetic 751.27732 733.24149 757.41217 -3.70325 3.32838 24.50177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8870961 -0.8935863 -4.2144807 -1.7615393 0.1824811 0.5250644
in kB -4.6256400 -1.4316837 -6.7523454 -2.8222984 0.2923672 0.8412463
external PRESSURE = -4.2698897 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
-----------------------------------------------------------------------------------------------
-.375E+02 0.194E+03 0.649E+02 0.395E+02 -.212E+03 -.733E+02 -.194E+01 0.180E+02 0.838E+01 -.451E-04 -.222E-03 -.833E-05
-.118E+03 -.406E+02 0.167E+03 0.119E+03 0.417E+02 -.187E+03 -.127E+01 -.111E+01 0.194E+02 -.298E-04 0.114E-03 0.107E-03
0.702E+02 0.674E+02 -.195E+03 -.654E+02 -.740E+02 0.215E+03 -.475E+01 0.655E+01 -.203E+02 -.196E-03 0.165E-03 -.389E-03
0.910E+02 -.146E+03 0.337E+01 -.103E+03 0.154E+03 -.105E+02 0.117E+02 -.853E+01 0.704E+01 0.193E-04 0.232E-03 0.128E-03
0.118E+03 0.140E+03 -.110E+02 -.121E+03 -.142E+03 0.107E+02 0.257E+01 0.210E+01 0.326E+00 0.174E-03 -.392E-03 -.405E-03
-.169E+03 0.787E+02 0.380E+02 0.173E+03 -.786E+02 -.382E+02 -.339E+01 -.162E+00 0.213E+00 -.195E-03 -.158E-03 0.311E-04
0.107E+03 -.858E+02 -.135E+03 -.109E+03 0.872E+02 0.138E+03 0.192E+01 -.135E+01 -.277E+01 0.500E-04 0.621E-03 -.227E-03
-.762E+02 -.158E+03 0.554E+02 0.795E+02 0.159E+03 -.571E+02 -.322E+01 -.186E+01 0.179E+01 -.304E-03 -.182E-05 0.180E-03
0.113E+02 0.420E+02 -.276E+02 -.114E+02 -.445E+02 0.293E+02 0.937E-01 0.262E+01 -.179E+01 -.443E-05 -.459E-04 -.280E-04
0.456E+02 0.142E+02 0.276E+02 -.479E+02 -.140E+02 -.295E+02 0.239E+01 -.146E+00 0.198E+01 0.157E-04 -.223E-04 0.548E-05
-.314E+02 0.234E+02 0.404E+02 0.327E+02 -.248E+02 -.430E+02 -.130E+01 0.119E+01 0.273E+01 -.212E-05 -.269E-04 -.124E-04
-.458E+02 0.698E+01 -.297E+02 0.478E+02 -.687E+01 0.322E+02 -.198E+01 -.192E+00 -.245E+01 0.505E-05 -.684E-05 0.112E-04
0.514E+02 -.149E+02 -.105E+02 -.545E+02 0.155E+02 0.103E+02 0.313E+01 -.539E+00 0.199E+00 0.131E-04 0.227E-04 0.186E-04
-.606E+01 -.230E+02 -.492E+02 0.731E+01 0.242E+02 0.519E+02 -.121E+01 -.114E+01 -.274E+01 -.524E-05 0.501E-04 -.539E-05
-.301E+00 -.307E+02 0.235E+02 0.289E+01 0.338E+02 -.265E+02 -.283E+01 -.283E+01 0.306E+01 0.508E-05 -.738E-05 0.409E-04
-.181E+01 -.309E+02 0.446E+02 0.121E+01 0.324E+02 -.473E+02 0.374E+00 -.151E+01 0.282E+01 -.589E-05 0.228E-04 0.824E-05
-.392E+02 -.330E+02 -.186E+02 0.413E+02 0.344E+02 0.202E+02 -.211E+01 -.151E+01 -.170E+01 -.446E-04 0.829E-05 0.136E-05
0.299E+02 -.168E+02 -.184E+01 -.329E+02 0.143E+02 0.482E+01 0.295E+01 0.284E+01 -.305E+01 0.371E-04 -.545E-05 0.289E-04
-----------------------------------------------------------------------------------------------
-.107E+01 -.125E+02 -.131E+02 0.497E-13 -.140E-12 0.790E-13 0.108E+01 0.125E+02 0.131E+02 -.513E-03 0.347E-03 -.514E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70550 2.21098 4.89750 0.025999 0.073392 -0.009536
5.55853 4.64242 4.02885 0.135770 -0.003080 0.042283
3.27068 3.53348 6.79863 0.008452 -0.087619 -0.163904
3.69593 5.86302 5.47302 0.131818 -0.052113 -0.074995
3.31342 2.23508 5.77567 -0.069523 -0.047618 0.039751
6.00073 3.12609 4.44975 -0.041808 -0.097581 0.016414
2.98492 5.15671 6.77906 0.048311 -0.037871 -0.055820
5.03820 6.10994 4.53227 0.068036 -0.125181 0.105373
3.26795 1.00387 6.61648 0.006968 0.100243 -0.077532
2.15921 2.31094 4.82352 0.097913 -0.013194 0.090459
6.59941 2.56048 3.22052 0.058045 -0.230089 0.043907
6.93679 3.21164 5.60341 0.090184 -0.079664 0.004929
1.52213 5.41012 6.68183 0.009677 0.008612 -0.040547
3.54928 5.69269 8.04384 0.042141 0.060336 -0.011875
3.51999 8.20923 4.26340 -0.239444 0.287099 0.017281
4.83086 6.82778 3.24712 -0.231465 0.001904 0.175590
6.05862 6.83101 5.35909 -0.074949 -0.122234 -0.031450
3.08871 7.78971 4.71662 -0.066125 0.364659 -0.070329
-----------------------------------------------------------------------------------
total drift: 0.008210 -0.001886 0.010302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0482671842 eV
energy without entropy= -91.0632923922 energy(sigma->0) = -91.05327559
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.970 0.005 4.211
2 1.237 2.980 0.005 4.223
3 1.239 2.964 0.005 4.208
4 1.234 2.974 0.005 4.213
5 0.672 0.949 0.299 1.920
6 0.674 0.962 0.309 1.944
7 0.672 0.954 0.303 1.930
8 0.672 0.949 0.302 1.923
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
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): 159.528
User time (sec): 158.608
System time (sec): 0.920
Elapsed time (sec): 159.686
Maximum memory used (kb): 890556.
Average memory used (kb): N/A
Minor page faults: 170244
Major page faults: 0
Voluntary context switches: 3396