iterations/neb0_image06_iter19_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:20:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.226 0.482- 6 1.64 5 1.66
2 0.553 0.466 0.388- 8 1.66 6 1.69
3 0.332 0.364 0.669- 5 1.63 7 1.66
4 0.343 0.619 0.564- 7 1.67 8 2.11
5 0.331 0.232 0.574- 9 1.50 10 1.51 3 1.63 1 1.66
6 0.602 0.313 0.439- 11 1.50 12 1.50 1 1.64 2 1.69
7 0.286 0.523 0.688- 14 1.55 13 1.56 3 1.66 4 1.67
8 0.504 0.620 0.427- 17 1.49 16 1.54 2 1.66 4 2.11
9 0.331 0.111 0.663- 5 1.50
10 0.215 0.233 0.479- 5 1.51
11 0.667 0.238 0.327- 6 1.50
12 0.696 0.328 0.555- 6 1.50
13 0.131 0.513 0.706- 7 1.56
14 0.342 0.554 0.829- 7 1.55
15 0.346 0.793 0.424- 18 0.72
16 0.538 0.687 0.293- 8 1.54
17 0.591 0.680 0.532- 8 1.49
18 0.332 0.772 0.492- 15 0.72
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)
0.469539790 0.226466490 0.482497960
0.553422240 0.466199080 0.387646670
0.331795000 0.364074430 0.669323580
0.343457040 0.619460220 0.563931590
0.331278580 0.232132820 0.574417690
0.602025390 0.313035030 0.438970580
0.285696000 0.522885200 0.687990330
0.504157530 0.620081730 0.427347320
0.330819250 0.111337390 0.663078020
0.214750250 0.233142000 0.478644360
0.667092830 0.237760790 0.326662290
0.695602260 0.327772120 0.555453880
0.130959650 0.513181420 0.705528170
0.341991310 0.553991280 0.828712120
0.345682610 0.792662630 0.423832010
0.538487380 0.687152960 0.293204090
0.591028260 0.679535020 0.532114350
0.332300770 0.771647360 0.491703000
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)
0.46953979 0.22646649 0.48249796
0.55342224 0.46619908 0.38764667
0.33179500 0.36407443 0.66932358
0.34345704 0.61946022 0.56393159
0.33127858 0.23213282 0.57441769
0.60202539 0.31303503 0.43897058
0.28569600 0.52288520 0.68799033
0.50415753 0.62008173 0.42734732
0.33081925 0.11133739 0.66307802
0.21475025 0.23314200 0.47864436
0.66709283 0.23776079 0.32666229
0.69560226 0.32777212 0.55545388
0.13095965 0.51318142 0.70552817
0.34199131 0.55399128 0.82871212
0.34568261 0.79266263 0.42383201
0.53848738 0.68715296 0.29320409
0.59102826 0.67953502 0.53211435
0.33230077 0.77164736 0.49170300
position of ions in cartesian coordinates (Angst):
4.69539790 2.26466490 4.82497960
5.53422240 4.66199080 3.87646670
3.31795000 3.64074430 6.69323580
3.43457040 6.19460220 5.63931590
3.31278580 2.32132820 5.74417690
6.02025390 3.13035030 4.38970580
2.85696000 5.22885200 6.87990330
5.04157530 6.20081730 4.27347320
3.30819250 1.11337390 6.63078020
2.14750250 2.33142000 4.78644360
6.67092830 2.37760790 3.26662290
6.95602260 3.27772120 5.55453880
1.30959650 5.13181420 7.05528170
3.41991310 5.53991280 8.28712120
3.45682610 7.92662630 4.23832010
5.38487380 6.87152960 2.93204090
5.91028260 6.79535020 5.32114350
3.32300770 7.71647360 4.91703000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3618845E+03 (-0.1423630E+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 = 974.26984427
-Hartree energ DENC = -2782.28604250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40873084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00510505
eigenvalues EBANDS = -262.22776289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.88448266 eV
energy without entropy = 361.88958771 energy(sigma->0) = 361.88618434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3587581E+03 (-0.3459734E+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 = 974.26984427
-Hartree energ DENC = -2782.28604250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40873084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00591737
eigenvalues EBANDS = -620.99689736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.12637061 eV
energy without entropy = 3.12045323 energy(sigma->0) = 3.12439815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9705314E+02 (-0.9654597E+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 = 974.26984427
-Hartree energ DENC = -2782.28604250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40873084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01245920
eigenvalues EBANDS = -718.05657432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.92676452 eV
energy without entropy = -93.93922372 energy(sigma->0) = -93.93091759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4589693E+01 (-0.4573276E+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 = 974.26984427
-Hartree energ DENC = -2782.28604250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40873084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01196978
eigenvalues EBANDS = -722.64577754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.51645716 eV
energy without entropy = -98.52842694 energy(sigma->0) = -98.52044709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9690188E-01 (-0.9686687E-01)
number of electron 49.9999958 magnetization
augmentation part 2.6728581 magnetization
Broyden mixing:
rms(total) = 0.21731E+01 rms(broyden)= 0.21722E+01
rms(prec ) = 0.27071E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2782.28604250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40873084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01194305
eigenvalues EBANDS = -722.74265269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.61335904 eV
energy without entropy = -98.62530209 energy(sigma->0) = -98.61734006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8722468E+01 (-0.3219922E+01)
number of electron 49.9999967 magnetization
augmentation part 2.0512589 magnetization
Broyden mixing:
rms(total) = 0.11280E+01 rms(broyden)= 0.11276E+01
rms(prec ) = 0.12631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2883.64950201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.09528949
PAW double counting = 2967.19953217 -2905.45357371
entropy T*S EENTRO = 0.01248776
eigenvalues EBANDS = -618.00012070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89089154 eV
energy without entropy = -89.90337930 energy(sigma->0) = -89.89505413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8088702E+00 (-0.1658122E+00)
number of electron 49.9999967 magnetization
augmentation part 1.9861508 magnetization
Broyden mixing:
rms(total) = 0.48796E+00 rms(broyden)= 0.48790E+00
rms(prec ) = 0.59819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
1.0723 1.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2903.18113577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.76391387
PAW double counting = 4303.70475974 -4241.94319788
entropy T*S EENTRO = 0.01201947
eigenvalues EBANDS = -599.34337623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08202134 eV
energy without entropy = -89.09404081 energy(sigma->0) = -89.08602783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3938713E+00 (-0.7179755E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0071416 magnetization
Broyden mixing:
rms(total) = 0.16996E+00 rms(broyden)= 0.16994E+00
rms(prec ) = 0.23295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
2.0984 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2919.07644634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04949537
PAW double counting = 4970.66105587 -4908.87435915
entropy T*S EENTRO = 0.01171092
eigenvalues EBANDS = -584.36460216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68815002 eV
energy without entropy = -88.69986095 energy(sigma->0) = -88.69205367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8715951E-01 (-0.1457635E-01)
number of electron 49.9999967 magnetization
augmentation part 1.9998288 magnetization
Broyden mixing:
rms(total) = 0.54143E-01 rms(broyden)= 0.54116E-01
rms(prec ) = 0.95880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
2.2878 1.0115 1.0115 1.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2934.93326872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00743837
PAW double counting = 5183.22613516 -5121.49364631
entropy T*S EENTRO = 0.01169453
eigenvalues EBANDS = -569.32433901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60099052 eV
energy without entropy = -88.61268504 energy(sigma->0) = -88.60488869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1165126E-01 (-0.2272103E-02)
number of electron 49.9999967 magnetization
augmentation part 1.9969622 magnetization
Broyden mixing:
rms(total) = 0.28591E-01 rms(broyden)= 0.28584E-01
rms(prec ) = 0.60727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
2.1826 2.1826 1.0651 1.0651 0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2941.11372686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.26387869
PAW double counting = 5195.43982212 -5133.70991771
entropy T*S EENTRO = 0.01172210
eigenvalues EBANDS = -563.38611306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58933926 eV
energy without entropy = -88.60106136 energy(sigma->0) = -88.59324663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5386837E-03 (-0.1231008E-02)
number of electron 49.9999967 magnetization
augmentation part 1.9997834 magnetization
Broyden mixing:
rms(total) = 0.16787E-01 rms(broyden)= 0.16780E-01
rms(prec ) = 0.39097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
2.4152 2.1359 1.0060 1.0060 1.0322 1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2944.82617560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34242353
PAW double counting = 5160.13181814 -5098.38346739
entropy T*S EENTRO = 0.01174834
eigenvalues EBANDS = -559.77122043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58987794 eV
energy without entropy = -88.60162628 energy(sigma->0) = -88.59379406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2378615E-02 (-0.3579429E-03)
number of electron 49.9999967 magnetization
augmentation part 1.9972918 magnetization
Broyden mixing:
rms(total) = 0.10763E-01 rms(broyden)= 0.10759E-01
rms(prec ) = 0.27075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
2.5718 2.5718 0.9508 1.1499 1.1499 1.0394 1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2947.08581791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40175898
PAW double counting = 5154.55008357 -5092.79646626
entropy T*S EENTRO = 0.01173818
eigenvalues EBANDS = -557.57854857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59225656 eV
energy without entropy = -88.60399474 energy(sigma->0) = -88.59616928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4049725E-02 (-0.2841409E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0004890 magnetization
Broyden mixing:
rms(total) = 0.10033E-01 rms(broyden)= 0.10029E-01
rms(prec ) = 0.17892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
3.3483 2.6442 1.9513 0.9139 1.0584 1.0584 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2948.90211961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40808099
PAW double counting = 5134.69771140 -5072.92703360
entropy T*S EENTRO = 0.01173378
eigenvalues EBANDS = -555.78967472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59630628 eV
energy without entropy = -88.60804006 energy(sigma->0) = -88.60021754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3113632E-02 (-0.1146166E-03)
number of electron 49.9999967 magnetization
augmentation part 1.9984474 magnetization
Broyden mixing:
rms(total) = 0.44272E-02 rms(broyden)= 0.44252E-02
rms(prec ) = 0.88887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6935
4.3642 2.5492 2.0395 1.1486 0.9206 1.0593 1.0593 1.0503 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2950.59349112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44806755
PAW double counting = 5142.46937995 -5080.69987416
entropy T*S EENTRO = 0.01174515
eigenvalues EBANDS = -554.14024274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59941991 eV
energy without entropy = -88.61116506 energy(sigma->0) = -88.60333496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2923209E-02 (-0.8879158E-04)
number of electron 49.9999967 magnetization
augmentation part 1.9974402 magnetization
Broyden mixing:
rms(total) = 0.45440E-02 rms(broyden)= 0.45409E-02
rms(prec ) = 0.68810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7347
5.1351 2.6305 2.2005 1.4259 0.9733 0.9733 1.0326 1.0326 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2951.07552778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44873039
PAW double counting = 5143.83195522 -5082.06445120
entropy T*S EENTRO = 0.01175645
eigenvalues EBANDS = -553.65980167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60234312 eV
energy without entropy = -88.61409957 energy(sigma->0) = -88.60626194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1392517E-02 (-0.2661229E-04)
number of electron 49.9999967 magnetization
augmentation part 1.9983298 magnetization
Broyden mixing:
rms(total) = 0.35432E-02 rms(broyden)= 0.35421E-02
rms(prec ) = 0.50378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7507
5.6296 2.5435 2.5435 1.5036 1.0865 1.0865 0.9763 0.9763 1.0508 1.0508
0.8100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2951.14909879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44333046
PAW double counting = 5143.65202159 -5081.88336966
entropy T*S EENTRO = 0.01175494
eigenvalues EBANDS = -553.58336965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60373564 eV
energy without entropy = -88.61549058 energy(sigma->0) = -88.60765395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8994337E-03 (-0.3581858E-04)
number of electron 49.9999967 magnetization
augmentation part 1.9985008 magnetization
Broyden mixing:
rms(total) = 0.25424E-02 rms(broyden)= 0.25399E-02
rms(prec ) = 0.35770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
6.3936 2.8089 2.4902 1.9339 1.2485 0.9359 1.0882 1.0882 0.9580 0.9580
0.9612 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2951.18823140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44285359
PAW double counting = 5144.73771875 -5082.96913992
entropy T*S EENTRO = 0.01175007
eigenvalues EBANDS = -553.54458163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60463507 eV
energy without entropy = -88.61638514 energy(sigma->0) = -88.60855176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.5162901E-03 (-0.1352761E-04)
number of electron 49.9999967 magnetization
augmentation part 1.9987020 magnetization
Broyden mixing:
rms(total) = 0.19043E-02 rms(broyden)= 0.19032E-02
rms(prec ) = 0.25407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8369
6.9218 3.2037 2.5612 2.0375 1.4302 1.0437 1.0437 0.9177 0.9177 0.9657
0.9657 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2951.07290755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43489125
PAW double counting = 5142.92750241 -5081.15809247
entropy T*S EENTRO = 0.01175047
eigenvalues EBANDS = -553.65329095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60515136 eV
energy without entropy = -88.61690183 energy(sigma->0) = -88.60906819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1899994E-03 (-0.4111190E-05)
number of electron 49.9999967 magnetization
augmentation part 1.9985966 magnetization
Broyden mixing:
rms(total) = 0.96640E-03 rms(broyden)= 0.96585E-03
rms(prec ) = 0.13009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
7.0923 3.3609 2.3679 2.3679 1.4818 1.0558 1.0558 0.9206 1.0027 1.0027
1.0043 1.0043 0.9057 0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2951.10485829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43604681
PAW double counting = 5143.55814058 -5081.78910004
entropy T*S EENTRO = 0.01175277
eigenvalues EBANDS = -553.62231866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60534136 eV
energy without entropy = -88.61709413 energy(sigma->0) = -88.60925895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.1369453E-03 (-0.3540659E-05)
number of electron 49.9999967 magnetization
augmentation part 1.9983721 magnetization
Broyden mixing:
rms(total) = 0.59126E-03 rms(broyden)= 0.59026E-03
rms(prec ) = 0.80875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
7.2598 3.9855 2.4683 2.4012 1.7073 0.9389 0.9389 1.1346 0.9505 0.9650
0.9650 1.0398 1.0398 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2951.11421490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43655445
PAW double counting = 5143.87228365 -5082.10365483
entropy T*S EENTRO = 0.01175472
eigenvalues EBANDS = -553.61319686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60547831 eV
energy without entropy = -88.61723303 energy(sigma->0) = -88.60939655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4891206E-04 (-0.4467068E-06)
number of electron 49.9999967 magnetization
augmentation part 1.9983909 magnetization
Broyden mixing:
rms(total) = 0.32457E-03 rms(broyden)= 0.32448E-03
rms(prec ) = 0.44253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9054
7.6229 4.3826 2.5665 2.5665 1.8839 1.6163 0.9494 0.9494 1.0495 1.0495
0.9924 0.9924 1.0285 1.0285 0.9104 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2951.11242797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43664238
PAW double counting = 5144.05912561 -5082.29037215
entropy T*S EENTRO = 0.01175400
eigenvalues EBANDS = -553.61524456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60552722 eV
energy without entropy = -88.61728122 energy(sigma->0) = -88.60944522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3439086E-04 (-0.8288074E-06)
number of electron 49.9999967 magnetization
augmentation part 1.9984477 magnetization
Broyden mixing:
rms(total) = 0.23213E-03 rms(broyden)= 0.23175E-03
rms(prec ) = 0.30259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8747
7.7699 4.6276 2.6180 2.6180 1.9312 1.6303 0.9701 0.9701 0.9988 0.9988
0.9704 0.9704 1.0279 1.0279 0.9189 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2951.10416455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43637711
PAW double counting = 5143.77802192 -5082.00923038
entropy T*S EENTRO = 0.01175362
eigenvalues EBANDS = -553.62331480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60556161 eV
energy without entropy = -88.61731523 energy(sigma->0) = -88.60947949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5358176E-05 (-0.1179260E-06)
number of electron 49.9999967 magnetization
augmentation part 1.9984477 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.26984427
-Hartree energ DENC = -2951.10930495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43668859
PAW double counting = 5143.78401566 -5082.01529782
entropy T*S EENTRO = 0.01175389
eigenvalues EBANDS = -553.61841780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60556697 eV
energy without entropy = -88.61732086 energy(sigma->0) = -88.60948493
--------------------------------------------------------------------------------------------------------
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 -79.6009 2 -80.0596 3 -79.4288 4 -78.8735 5 -93.0028
6 -93.3822 7 -92.9064 8 -94.3284 9 -39.4838 10 -39.4790
11 -39.8531 12 -39.7680 13 -39.1903 14 -39.0800 15 -40.5774
16 -40.5386 17 -40.0602 18 -41.0013
E-fermi : -5.2936 XC(G=0): -2.6268 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1289 2.00000
2 -23.7083 2.00000
3 -23.2939 2.00000
4 -22.1479 2.00000
5 -14.1028 2.00000
6 -13.0940 2.00000
7 -12.5355 2.00000
8 -11.0046 2.00000
9 -10.3359 2.00000
10 -9.7740 2.00000
11 -9.2619 2.00000
12 -9.1399 2.00000
13 -9.1344 2.00000
14 -8.7347 2.00000
15 -8.3901 2.00000
16 -8.0001 2.00000
17 -7.9170 2.00000
18 -7.4111 2.00000
19 -7.3622 2.00000
20 -6.8712 2.00000
21 -6.7958 2.00000
22 -6.2523 2.00000
23 -6.0764 2.00000
24 -5.8637 2.00042
25 -5.4588 1.99269
26 -1.8341 -0.00000
27 -0.0567 -0.00000
28 0.3792 0.00000
29 0.5702 0.00000
30 0.6550 0.00000
31 1.0855 0.00000
32 1.2917 0.00000
33 1.3764 0.00000
34 1.5623 0.00000
35 1.6307 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1293 2.00000
2 -23.7089 2.00000
3 -23.2944 2.00000
4 -22.1484 2.00000
5 -14.1030 2.00000
6 -13.0942 2.00000
7 -12.5359 2.00000
8 -11.0051 2.00000
9 -10.3342 2.00000
10 -9.7755 2.00000
11 -9.2644 2.00000
12 -9.1401 2.00000
13 -9.1338 2.00000
14 -8.7349 2.00000
15 -8.3907 2.00000
16 -8.0010 2.00000
17 -7.9172 2.00000
18 -7.4117 2.00000
19 -7.3632 2.00000
20 -6.8723 2.00000
21 -6.7982 2.00000
22 -6.2490 2.00000
23 -6.0791 2.00000
24 -5.8648 2.00041
25 -5.4624 2.00073
26 -1.8310 -0.00000
27 0.0104 -0.00000
28 0.4598 0.00000
29 0.6000 0.00000
30 0.7155 0.00000
31 0.8908 0.00000
32 1.1146 0.00000
33 1.3577 0.00000
34 1.4671 0.00000
35 1.6906 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1294 2.00000
2 -23.7088 2.00000
3 -23.2944 2.00000
4 -22.1484 2.00000
5 -14.1019 2.00000
6 -13.0947 2.00000
7 -12.5394 2.00000
8 -10.9983 2.00000
9 -10.3401 2.00000
10 -9.7625 2.00000
11 -9.2629 2.00000
12 -9.1562 2.00000
13 -9.1330 2.00000
14 -8.7451 2.00000
15 -8.3938 2.00000
16 -8.0073 2.00000
17 -7.8993 2.00000
18 -7.3982 2.00000
19 -7.3601 2.00000
20 -6.8717 2.00000
21 -6.7997 2.00000
22 -6.2556 2.00000
23 -6.0730 2.00000
24 -5.8784 2.00028
25 -5.4602 1.99582
26 -1.8208 -0.00000
27 -0.0336 -0.00000
28 0.4554 0.00000
29 0.4693 0.00000
30 0.9254 0.00000
31 1.0221 0.00000
32 1.1480 0.00000
33 1.2456 0.00000
34 1.4204 0.00000
35 1.6221 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1294 2.00000
2 -23.7089 2.00000
3 -23.2943 2.00000
4 -22.1484 2.00000
5 -14.1030 2.00000
6 -13.0942 2.00000
7 -12.5358 2.00000
8 -11.0050 2.00000
9 -10.3358 2.00000
10 -9.7741 2.00000
11 -9.2625 2.00000
12 -9.1415 2.00000
13 -9.1343 2.00000
14 -8.7359 2.00000
15 -8.3892 2.00000
16 -8.0019 2.00000
17 -7.9178 2.00000
18 -7.4117 2.00000
19 -7.3636 2.00000
20 -6.8708 2.00000
21 -6.7961 2.00000
22 -6.2528 2.00000
23 -6.0773 2.00000
24 -5.8648 2.00041
25 -5.4610 1.99776
26 -1.8334 -0.00000
27 0.0025 -0.00000
28 0.4666 0.00000
29 0.6365 0.00000
30 0.6669 0.00000
31 0.8336 0.00000
32 1.1671 0.00000
33 1.3436 0.00000
34 1.4636 0.00000
35 1.7016 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1293 2.00000
2 -23.7089 2.00000
3 -23.2943 2.00000
4 -22.1483 2.00000
5 -14.1019 2.00000
6 -13.0947 2.00000
7 -12.5395 2.00000
8 -10.9984 2.00000
9 -10.3381 2.00000
10 -9.7635 2.00000
11 -9.2648 2.00000
12 -9.1556 2.00000
13 -9.1320 2.00000
14 -8.7449 2.00000
15 -8.3938 2.00000
16 -8.0076 2.00000
17 -7.8992 2.00000
18 -7.3981 2.00000
19 -7.3602 2.00000
20 -6.8718 2.00000
21 -6.8013 2.00000
22 -6.2515 2.00000
23 -6.0749 2.00000
24 -5.8787 2.00028
25 -5.4630 2.00213
26 -1.8178 -0.00000
27 0.0442 0.00000
28 0.4556 0.00000
29 0.6831 0.00000
30 0.8454 0.00000
31 0.8944 0.00000
32 1.1216 0.00000
33 1.1818 0.00000
34 1.3598 0.00000
35 1.5517 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1292 2.00000
2 -23.7088 2.00000
3 -23.2944 2.00000
4 -22.1484 2.00000
5 -14.1019 2.00000
6 -13.0946 2.00000
7 -12.5395 2.00000
8 -10.9983 2.00000
9 -10.3398 2.00000
10 -9.7623 2.00000
11 -9.2630 2.00000
12 -9.1561 2.00000
13 -9.1334 2.00000
14 -8.7458 2.00000
15 -8.3923 2.00000
16 -8.0088 2.00000
17 -7.8995 2.00000
18 -7.3980 2.00000
19 -7.3605 2.00000
20 -6.8702 2.00000
21 -6.7992 2.00000
22 -6.2555 2.00000
23 -6.0729 2.00000
24 -5.8783 2.00028
25 -5.4617 1.99918
26 -1.8207 -0.00000
27 0.0152 -0.00000
28 0.4578 0.00000
29 0.6299 0.00000
30 0.9068 0.00000
31 0.9337 0.00000
32 1.0693 0.00000
33 1.3345 0.00000
34 1.3451 0.00000
35 1.3944 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1293 2.00000
2 -23.7088 2.00000
3 -23.2944 2.00000
4 -22.1483 2.00000
5 -14.1030 2.00000
6 -13.0942 2.00000
7 -12.5360 2.00000
8 -11.0050 2.00000
9 -10.3338 2.00000
10 -9.7750 2.00000
11 -9.2644 2.00000
12 -9.1410 2.00000
13 -9.1334 2.00000
14 -8.7356 2.00000
15 -8.3892 2.00000
16 -8.0023 2.00000
17 -7.9175 2.00000
18 -7.4116 2.00000
19 -7.3641 2.00000
20 -6.8708 2.00000
21 -6.7978 2.00000
22 -6.2486 2.00000
23 -6.0790 2.00000
24 -5.8648 2.00041
25 -5.4642 2.00462
26 -1.8315 -0.00000
27 0.0371 0.00000
28 0.5227 0.00000
29 0.6663 0.00000
30 0.7836 0.00000
31 1.0011 0.00000
32 1.0905 0.00000
33 1.2522 0.00000
34 1.3290 0.00000
35 1.4344 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1289 2.00000
2 -23.7085 2.00000
3 -23.2940 2.00000
4 -22.1480 2.00000
5 -14.1018 2.00000
6 -13.0944 2.00000
7 -12.5394 2.00000
8 -10.9979 2.00000
9 -10.3377 2.00000
10 -9.7629 2.00000
11 -9.2644 2.00000
12 -9.1554 2.00000
13 -9.1322 2.00000
14 -8.7453 2.00000
15 -8.3920 2.00000
16 -8.0088 2.00000
17 -7.8990 2.00000
18 -7.3974 2.00000
19 -7.3604 2.00000
20 -6.8698 2.00000
21 -6.8004 2.00000
22 -6.2506 2.00000
23 -6.0740 2.00000
24 -5.8779 2.00029
25 -5.4640 2.00429
26 -1.8187 -0.00000
27 0.0761 0.00000
28 0.4924 0.00000
29 0.6750 0.00000
30 0.9102 0.00000
31 1.0707 0.00000
32 1.1364 0.00000
33 1.1795 0.00000
34 1.3019 0.00000
35 1.5389 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
13.666 -16.743 -0.044 -0.021 -0.001 0.056 0.027 0.002
-16.743 20.544 0.056 0.027 0.002 -0.071 -0.034 -0.002
-0.044 0.056 -10.233 0.012 -0.037 12.638 -0.015 0.050
-0.021 0.027 0.012 -10.236 0.061 -0.015 12.642 -0.081
-0.001 0.002 -0.037 0.061 -10.327 0.050 -0.081 12.764
0.056 -0.071 12.638 -0.015 0.050 -15.527 0.021 -0.067
0.027 -0.034 -0.015 12.642 -0.081 0.021 -15.532 0.109
0.002 -0.002 0.050 -0.081 12.764 -0.067 0.109 -15.697
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.154 0.070 0.005 0.062 0.029 0.002
0.566 0.138 0.144 0.068 0.004 0.029 0.013 0.001
0.154 0.144 2.260 -0.022 0.071 0.278 -0.016 0.051
0.070 0.068 -0.022 2.285 -0.118 -0.015 0.286 -0.084
0.005 0.004 0.071 -0.118 2.445 0.051 -0.084 0.408
0.062 0.029 0.278 -0.015 0.051 0.038 -0.005 0.014
0.029 0.013 -0.016 0.286 -0.084 -0.005 0.042 -0.023
0.002 0.001 0.051 -0.084 0.408 0.014 -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 -40.68103 1197.81089 -182.86215 -92.97679 -62.00050 -682.30942
Hartree 714.24773 1628.90817 607.95810 -60.37298 -44.97319 -460.85658
E(xc) -202.83722 -202.11470 -202.98988 -0.22365 -0.22749 -0.64836
Local -1254.16234 -3383.12805 -1010.22277 148.50105 105.56478 1124.05385
n-local 11.50420 14.13934 16.87698 1.27003 1.36833 -0.04931
augment 7.53230 6.53979 7.12161 0.16423 -0.22089 0.86552
Kinetic 746.56009 726.62056 747.31499 3.80142 -0.08595 23.99716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3032288 -3.6909417 -9.2700595 0.1633063 -0.5749243 5.0528543
in kB -16.5075996 -5.9135431 -14.8522792 0.2616456 -0.9211307 8.0955686
external PRESSURE = -12.4244739 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
-----------------------------------------------------------------------------------------------
-.303E+02 0.186E+03 0.650E+02 0.298E+02 -.204E+03 -.737E+02 0.461E+00 0.181E+02 0.875E+01 -.304E-03 0.341E-03 0.635E-03
-.923E+02 -.388E+02 0.154E+03 0.940E+02 0.375E+02 -.172E+03 -.208E+01 0.136E+01 0.185E+02 -.130E-03 0.530E-04 -.151E-03
0.476E+02 0.542E+02 -.170E+03 -.392E+02 -.565E+02 0.186E+03 -.841E+01 0.252E+01 -.167E+02 -.322E-03 -.294E-03 -.123E-03
0.659E+02 -.139E+03 0.256E+01 -.673E+02 0.158E+03 -.137E+02 0.262E+01 -.207E+02 0.106E+02 -.225E-03 0.430E-03 0.469E-03
0.116E+03 0.140E+03 -.101E+02 -.119E+03 -.141E+03 0.109E+02 0.273E+01 0.927E+00 -.109E+01 -.699E-03 -.221E-03 0.482E-03
-.169E+03 0.626E+02 0.354E+02 0.171E+03 -.655E+02 -.338E+02 -.314E+01 0.310E+01 -.149E+01 0.364E-03 0.899E-03 -.179E-03
0.103E+03 -.739E+02 -.132E+03 -.104E+03 0.732E+02 0.134E+03 0.563E+00 0.413E+00 -.211E+01 -.129E-03 0.356E-03 0.511E-04
-.185E+02 -.136E+03 0.517E+02 0.322E+02 0.137E+03 -.523E+02 -.138E+02 -.234E+01 0.238E+01 0.534E-04 -.450E-03 0.759E-04
0.995E+01 0.410E+02 -.288E+02 -.997E+01 -.434E+02 0.305E+02 0.202E-02 0.251E+01 -.186E+01 -.958E-04 -.726E-04 0.453E-04
0.447E+02 0.147E+02 0.268E+02 -.469E+02 -.147E+02 -.285E+02 0.234E+01 -.113E-01 0.194E+01 -.534E-04 -.321E-04 0.877E-04
-.315E+02 0.258E+02 0.354E+02 0.327E+02 -.271E+02 -.376E+02 -.135E+01 0.163E+01 0.232E+01 0.580E-04 -.229E-05 -.371E-04
-.438E+02 0.476E+01 -.293E+02 0.456E+02 -.441E+01 0.315E+02 -.193E+01 -.273E+00 -.242E+01 0.541E-04 0.537E-04 0.731E-04
0.478E+02 -.592E+01 -.163E+02 -.496E+02 0.613E+01 0.162E+02 0.271E+01 0.258E+00 -.392E+00 -.555E-04 0.212E-04 0.672E-04
-.550E+01 -.159E+02 -.478E+02 0.633E+01 0.166E+02 0.495E+02 -.101E+01 -.477E+00 -.259E+01 -.384E-04 0.663E-04 0.330E-05
0.906E+01 -.311E+02 0.349E+02 -.801E+01 0.340E+02 -.418E+02 -.714E+00 -.164E+01 0.493E+01 -.173E-04 0.409E-04 0.103E-03
-.132E+02 -.279E+02 0.392E+02 0.129E+02 0.290E+02 -.412E+02 -.864E+00 -.119E+01 0.252E+01 0.852E-05 0.373E-05 -.199E-04
-.369E+02 -.298E+02 -.219E+02 0.388E+02 0.311E+02 0.242E+02 -.184E+01 -.127E+01 -.232E+01 -.115E-04 0.508E-05 0.582E-04
0.187E+02 -.354E+02 -.537E+01 -.202E+02 0.337E+02 0.116E+02 0.122E+01 0.158E+01 -.522E+01 -.968E-05 0.413E-04 0.848E-04
-----------------------------------------------------------------------------------------------
0.225E+02 -.448E+01 -.158E+02 0.355E-14 -.355E-13 0.355E-14 -.225E+02 0.450E+01 0.158E+02 -.155E-02 0.124E-02 0.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69540 2.26466 4.82498 -0.040517 0.062993 0.083683
5.53422 4.66199 3.87647 -0.347206 0.067894 0.475274
3.31795 3.64074 6.69324 -0.004614 0.234558 -0.012873
3.43457 6.19460 5.63932 1.174502 -1.624486 -0.597223
3.31279 2.32133 5.74418 0.086467 -0.378788 -0.309717
6.02025 3.13035 4.38971 -0.368287 0.214860 0.064431
2.85696 5.22885 6.87990 0.094998 -0.283116 0.341884
5.04158 6.20082 4.27347 -0.139597 -0.719534 1.739729
3.30819 1.11337 6.63078 -0.016607 0.140291 -0.168243
2.14750 2.33142 4.78644 0.197448 -0.000494 0.213839
6.67093 2.37761 3.26662 -0.130955 0.350595 0.097015
6.95602 3.27772 5.55454 -0.125267 0.074705 -0.175789
1.30960 5.13181 7.05528 0.879013 0.470849 -0.474915
3.41991 5.53991 8.28712 -0.176737 0.218240 -0.876366
3.45683 7.92663 4.23832 0.338394 1.267860 -1.968165
5.38487 6.87153 2.93204 -1.151334 -0.072485 0.590183
5.91028 6.79535 5.32114 0.003737 0.048694 -0.073495
3.32301 7.71647 4.91703 -0.273439 -0.072636 1.050747
-----------------------------------------------------------------------------------
total drift: 0.002306 0.026694 0.003890
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.6055669691 eV
energy without entropy= -88.6173208594 energy(sigma->0) = -88.60948493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.966 0.005 4.208
2 1.238 2.940 0.005 4.183
3 1.237 2.972 0.005 4.215
4 1.259 2.838 0.004 4.101
5 0.670 0.950 0.304 1.925
6 0.670 0.931 0.284 1.886
7 0.666 0.905 0.274 1.845
8 0.680 0.815 0.194 1.690
9 0.151 0.001 0.000 0.151
10 0.150 0.001 0.000 0.151
11 0.150 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.144 0.001 0.000 0.144
14 0.146 0.001 0.000 0.146
15 0.171 0.001 0.000 0.172
16 0.141 0.001 0.000 0.142
17 0.151 0.001 0.000 0.151
18 0.154 0.002 0.000 0.157
--------------------------------------------------
tot 9.17 15.33 1.08 25.57
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.640
User time (sec): 160.764
System time (sec): 0.876
Elapsed time (sec): 161.806
Maximum memory used (kb): 896156.
Average memory used (kb): N/A
Minor page faults: 178459
Major page faults: 0
Voluntary context switches: 3294