iterations/neb0_image02_iter100_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:08:34
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 0.468 0.238 0.479- 5 1.64 6 1.64
2 0.540 0.476 0.374- 6 1.64 8 1.65
3 0.331 0.374 0.666- 5 1.64 7 1.64
4 0.278 0.633 0.600- 18 0.98 7 1.64
5 0.329 0.243 0.567- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.264 0.516 0.715- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.532 0.640 0.378- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.120 0.651- 5 1.49
10 0.213 0.249 0.474- 5 1.49
11 0.664 0.261 0.322- 6 1.48
12 0.684 0.355 0.549- 6 1.49
13 0.119 0.496 0.738- 7 1.49
14 0.337 0.559 0.838- 7 1.49
15 0.392 0.685 0.354- 8 1.49
16 0.621 0.696 0.271- 8 1.49
17 0.578 0.691 0.511- 8 1.50
18 0.340 0.708 0.614- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467708550 0.237766960 0.478655930
0.540095600 0.475874990 0.374456710
0.330843360 0.374368720 0.665623870
0.278246630 0.632640390 0.599723670
0.329337320 0.242876660 0.566929340
0.593820650 0.332321610 0.432018760
0.264498000 0.516475170 0.715265250
0.532172200 0.640333010 0.377537710
0.325273330 0.120499410 0.651332200
0.213447910 0.248680260 0.473512090
0.663749100 0.261018790 0.322174630
0.683878950 0.355075840 0.548766520
0.118631800 0.496038070 0.737568160
0.337323740 0.558571770 0.838414100
0.392232800 0.684780650 0.353618510
0.620533650 0.696090750 0.271229520
0.578122980 0.691379110 0.510671290
0.340169550 0.707725820 0.613559740
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)
0.46770855 0.23776696 0.47865593
0.54009560 0.47587499 0.37445671
0.33084336 0.37436872 0.66562387
0.27824663 0.63264039 0.59972367
0.32933732 0.24287666 0.56692934
0.59382065 0.33232161 0.43201876
0.26449800 0.51647517 0.71526525
0.53217220 0.64033301 0.37753771
0.32527333 0.12049941 0.65133220
0.21344791 0.24868026 0.47351209
0.66374910 0.26101879 0.32217463
0.68387895 0.35507584 0.54876652
0.11863180 0.49603807 0.73756816
0.33732374 0.55857177 0.83841410
0.39223280 0.68478065 0.35361851
0.62053365 0.69609075 0.27122952
0.57812298 0.69137911 0.51067129
0.34016955 0.70772582 0.61355974
position of ions in cartesian coordinates (Angst):
4.67708550 2.37766960 4.78655930
5.40095600 4.75874990 3.74456710
3.30843360 3.74368720 6.65623870
2.78246630 6.32640390 5.99723670
3.29337320 2.42876660 5.66929340
5.93820650 3.32321610 4.32018760
2.64498000 5.16475170 7.15265250
5.32172200 6.40333010 3.77537710
3.25273330 1.20499410 6.51332200
2.13447910 2.48680260 4.73512090
6.63749100 2.61018790 3.22174630
6.83878950 3.55075840 5.48766520
1.18631800 4.96038070 7.37568160
3.37323740 5.58571770 8.38414100
3.92232800 6.84780650 3.53618510
6.20533650 6.96090750 2.71229520
5.78122980 6.91379110 5.10671290
3.40169550 7.07725820 6.13559740
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4062 (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) : 0.3677203E+03 (-0.1429305E+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 = 903.34397898
-Hartree energ DENC = -2698.08707681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88732725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00221697
eigenvalues EBANDS = -270.14655846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.72027198 eV
energy without entropy = 367.72248895 energy(sigma->0) = 367.72101097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3630624E+03 (-0.3483364E+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 = 903.34397898
-Hartree energ DENC = -2698.08707681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88732725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00450492
eigenvalues EBANDS = -633.21565417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.65789815 eV
energy without entropy = 4.65339324 energy(sigma->0) = 4.65639652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001229E+03 (-0.9978941E+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 = 903.34397898
-Hartree energ DENC = -2698.08707681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88732725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01916821
eigenvalues EBANDS = -733.35318198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46496636 eV
energy without entropy = -95.48413457 energy(sigma->0) = -95.47135576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4684839E+01 (-0.4674029E+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 = 903.34397898
-Hartree energ DENC = -2698.08707681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88732725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02641318
eigenvalues EBANDS = -738.04526624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14980565 eV
energy without entropy = -100.17621883 energy(sigma->0) = -100.15861005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9306794E-01 (-0.9302474E-01)
number of electron 50.0000017 magnetization
augmentation part 2.6688768 magnetization
Broyden mixing:
rms(total) = 0.22212E+01 rms(broyden)= 0.22202E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2698.08707681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88732725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02595918
eigenvalues EBANDS = -738.13788019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24287359 eV
energy without entropy = -100.26883278 energy(sigma->0) = -100.25152665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8584466E+01 (-0.3081762E+01)
number of electron 50.0000015 magnetization
augmentation part 2.1083511 magnetization
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11686E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2800.91624289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61823913
PAW double counting = 3106.28770940 -3044.69802554
entropy T*S EENTRO = 0.02103294
eigenvalues EBANDS = -631.95025100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65840777 eV
energy without entropy = -91.67944071 energy(sigma->0) = -91.66541875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8230656E+00 (-0.1814993E+00)
number of electron 50.0000015 magnetization
augmentation part 2.0211774 magnetization
Broyden mixing:
rms(total) = 0.48323E+00 rms(broyden)= 0.48316E+00
rms(prec ) = 0.59054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
1.1376 1.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2827.18302041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70316963
PAW double counting = 4735.36655706 -4673.89190887
entropy T*S EENTRO = 0.01973654
eigenvalues EBANDS = -606.82900629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83534215 eV
energy without entropy = -90.85507869 energy(sigma->0) = -90.84192100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3857526E+00 (-0.5611232E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0441428 magnetization
Broyden mixing:
rms(total) = 0.16832E+00 rms(broyden)= 0.16830E+00
rms(prec ) = 0.23028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2042 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2842.29008343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93942989
PAW double counting = 5448.09954860 -5386.62713093
entropy T*S EENTRO = 0.01903556
eigenvalues EBANDS = -592.56951938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44958950 eV
energy without entropy = -90.46862506 energy(sigma->0) = -90.45593469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8861405E-01 (-0.1387092E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0477321 magnetization
Broyden mixing:
rms(total) = 0.43502E-01 rms(broyden)= 0.43479E-01
rms(prec ) = 0.87156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
2.3601 1.1105 1.1105 1.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2858.48172390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97248897
PAW double counting = 5756.90214406 -5695.48542443
entropy T*S EENTRO = 0.01886493
eigenvalues EBANDS = -577.26645526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36097545 eV
energy without entropy = -90.37984038 energy(sigma->0) = -90.36726376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6298050E-02 (-0.4661504E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0367398 magnetization
Broyden mixing:
rms(total) = 0.32198E-01 rms(broyden)= 0.32185E-01
rms(prec ) = 0.55258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
2.2639 2.2639 0.9040 1.1135 1.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2867.26649892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33761847
PAW double counting = 5791.29828151 -5729.89558106
entropy T*S EENTRO = 0.01825882
eigenvalues EBANDS = -568.82588640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35467740 eV
energy without entropy = -90.37293622 energy(sigma->0) = -90.36076367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3538945E-02 (-0.7025943E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0386266 magnetization
Broyden mixing:
rms(total) = 0.15319E-01 rms(broyden)= 0.15318E-01
rms(prec ) = 0.34176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
2.6952 1.9689 1.0830 1.0830 1.2156 1.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2868.53232844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30155322
PAW double counting = 5741.32431682 -5679.89004251
entropy T*S EENTRO = 0.01821086
eigenvalues EBANDS = -567.55905648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35821635 eV
energy without entropy = -90.37642721 energy(sigma->0) = -90.36428663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3287951E-02 (-0.7138228E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0429708 magnetization
Broyden mixing:
rms(total) = 0.12744E-01 rms(broyden)= 0.12734E-01
rms(prec ) = 0.23456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.6490 2.6490 0.9575 1.1431 1.1431 1.0940 1.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2870.98816644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37042585
PAW double counting = 5737.67783852 -5676.22960394
entropy T*S EENTRO = 0.01830701
eigenvalues EBANDS = -565.18943547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36150430 eV
energy without entropy = -90.37981131 energy(sigma->0) = -90.36760663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2992299E-02 (-0.1394987E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0423483 magnetization
Broyden mixing:
rms(total) = 0.81513E-02 rms(broyden)= 0.81503E-02
rms(prec ) = 0.15236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6711
3.4473 2.5049 2.1465 0.9326 1.0888 1.0888 1.0800 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2871.84425444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34936509
PAW double counting = 5715.47998197 -5654.02704000
entropy T*S EENTRO = 0.01810147
eigenvalues EBANDS = -564.31978087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36449660 eV
energy without entropy = -90.38259806 energy(sigma->0) = -90.37053042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2966468E-02 (-0.1315003E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0408985 magnetization
Broyden mixing:
rms(total) = 0.54745E-02 rms(broyden)= 0.54715E-02
rms(prec ) = 0.90340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
4.4163 2.4290 2.4290 1.1414 1.1414 1.0616 0.8969 1.0079 1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2873.36845406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39016493
PAW double counting = 5729.04808717 -5667.59641679
entropy T*S EENTRO = 0.01797106
eigenvalues EBANDS = -562.83794556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36746307 eV
energy without entropy = -90.38543413 energy(sigma->0) = -90.37345342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2424157E-02 (-0.4374517E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0398743 magnetization
Broyden mixing:
rms(total) = 0.40798E-02 rms(broyden)= 0.40783E-02
rms(prec ) = 0.61261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
5.1805 2.6740 2.2734 1.4639 1.0609 1.0609 1.0820 1.0820 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2873.89145357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40245967
PAW double counting = 5733.55857735 -5672.10999772
entropy T*S EENTRO = 0.01798902
eigenvalues EBANDS = -562.32659215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36988722 eV
energy without entropy = -90.38787625 energy(sigma->0) = -90.37588356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1291219E-02 (-0.5208340E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0415067 magnetization
Broyden mixing:
rms(total) = 0.30030E-02 rms(broyden)= 0.29998E-02
rms(prec ) = 0.43305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8645
5.7986 2.8859 2.6874 1.7739 1.0287 1.0287 1.1522 1.1522 1.1792 0.9411
0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2873.80880951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38781271
PAW double counting = 5727.90603654 -5666.45333927
entropy T*S EENTRO = 0.01799977
eigenvalues EBANDS = -562.40000887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37117844 eV
energy without entropy = -90.38917821 energy(sigma->0) = -90.37717837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.8783423E-03 (-0.1575799E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0415605 magnetization
Broyden mixing:
rms(total) = 0.17516E-02 rms(broyden)= 0.17510E-02
rms(prec ) = 0.23067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
6.4268 3.0460 2.4800 2.0973 1.0184 1.0184 1.1232 1.1232 1.0378 0.9930
0.9930 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2873.89176161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38844433
PAW double counting = 5730.26526367 -5668.81281150
entropy T*S EENTRO = 0.01794940
eigenvalues EBANDS = -562.31827126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37205678 eV
energy without entropy = -90.39000619 energy(sigma->0) = -90.37803992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1625196E-03 (-0.3207713E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0414490 magnetization
Broyden mixing:
rms(total) = 0.10419E-02 rms(broyden)= 0.10416E-02
rms(prec ) = 0.14355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9419
6.7823 3.5796 2.5074 2.4178 1.6675 1.0207 1.0207 1.1533 1.1533 1.0748
1.0748 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2873.85421067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38602144
PAW double counting = 5729.85253844 -5668.39994377
entropy T*S EENTRO = 0.01794872
eigenvalues EBANDS = -562.35370365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37221930 eV
energy without entropy = -90.39016802 energy(sigma->0) = -90.37820221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2272398E-03 (-0.4277222E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0411001 magnetization
Broyden mixing:
rms(total) = 0.43816E-03 rms(broyden)= 0.43732E-03
rms(prec ) = 0.61774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9266
7.3214 4.0042 2.6250 2.2988 1.6678 1.0056 1.0056 1.1019 1.1019 1.0685
1.0685 0.9655 0.8685 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2873.86150352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38674496
PAW double counting = 5731.37686185 -5669.92459733
entropy T*S EENTRO = 0.01793196
eigenvalues EBANDS = -562.34701464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37244654 eV
energy without entropy = -90.39037850 energy(sigma->0) = -90.37842386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2906290E-04 (-0.2929560E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0410689 magnetization
Broyden mixing:
rms(total) = 0.46098E-03 rms(broyden)= 0.46091E-03
rms(prec ) = 0.60252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
7.4841 4.1003 2.6517 2.1276 2.1276 1.2139 1.2139 1.0523 1.0523 1.1949
1.1949 0.9700 0.9700 0.9742 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2873.85631049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38657338
PAW double counting = 5731.29720135 -5669.84504702
entropy T*S EENTRO = 0.01793428
eigenvalues EBANDS = -562.35195728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37247561 eV
energy without entropy = -90.39040988 energy(sigma->0) = -90.37845370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.4770795E-04 (-0.6816123E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0410646 magnetization
Broyden mixing:
rms(total) = 0.32790E-03 rms(broyden)= 0.32775E-03
rms(prec ) = 0.42249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.7124 4.5206 2.5849 2.5849 2.1498 1.6134 1.0305 1.0305 1.1258 1.1258
1.1067 1.1067 0.9572 0.9572 0.8837 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2873.85317122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38671921
PAW double counting = 5730.76042716 -5669.30844634
entropy T*S EENTRO = 0.01794150
eigenvalues EBANDS = -562.35512379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37252331 eV
energy without entropy = -90.39046481 energy(sigma->0) = -90.37850381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1348805E-04 (-0.3363471E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0411380 magnetization
Broyden mixing:
rms(total) = 0.25933E-03 rms(broyden)= 0.25924E-03
rms(prec ) = 0.32729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.7891 4.7005 2.7461 2.7461 2.2229 1.7732 1.0647 1.0647 1.0464 1.0464
1.0959 1.0959 0.9960 0.9960 0.8932 0.8932 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2873.83720226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38583378
PAW double counting = 5730.30398961 -5668.85183123
entropy T*S EENTRO = 0.01793920
eigenvalues EBANDS = -562.37039609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37253680 eV
energy without entropy = -90.39047601 energy(sigma->0) = -90.37851654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3248755E-05 (-0.1681532E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0411380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.34397898
-Hartree energ DENC = -2873.83560072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38573998
PAW double counting = 5730.25008205 -5668.79789397
entropy T*S EENTRO = 0.01793678
eigenvalues EBANDS = -562.37193435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37254005 eV
energy without entropy = -90.39047683 energy(sigma->0) = -90.37851898
--------------------------------------------------------------------------------------------------------
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 -79.6472 2 -79.6553 3 -79.6671 4 -79.6783 5 -93.1249
6 -93.0681 7 -92.9950 8 -92.7291 9 -39.6881 10 -39.6628
11 -39.6030 12 -39.5972 13 -39.5514 14 -39.6383 15 -39.6304
16 -39.6403 17 -39.7478 18 -43.8881
E-fermi : -5.7544 XC(G=0): -2.6489 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2177 2.00000
2 -23.9978 2.00000
3 -23.6424 2.00000
4 -23.3209 2.00000
5 -14.0458 2.00000
6 -13.4105 2.00000
7 -12.5818 2.00000
8 -11.5407 2.00000
9 -10.5108 2.00000
10 -9.8379 2.00000
11 -9.4373 2.00000
12 -9.3408 2.00000
13 -8.9488 2.00000
14 -8.5898 2.00000
15 -8.4945 2.00000
16 -8.1947 2.00000
17 -7.8404 2.00000
18 -7.5989 2.00000
19 -7.0970 2.00000
20 -6.8948 2.00000
21 -6.8078 2.00000
22 -6.4480 2.00001
23 -6.3278 2.00038
24 -6.1339 2.02194
25 -5.9135 1.97787
26 -0.0297 0.00000
27 0.0768 0.00000
28 0.5721 0.00000
29 0.6404 0.00000
30 0.7012 0.00000
31 1.1733 0.00000
32 1.3702 0.00000
33 1.5351 0.00000
34 1.5889 0.00000
35 1.7770 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2183 2.00000
2 -23.9983 2.00000
3 -23.6428 2.00000
4 -23.3215 2.00000
5 -14.0460 2.00000
6 -13.4107 2.00000
7 -12.5823 2.00000
8 -11.5412 2.00000
9 -10.5103 2.00000
10 -9.8381 2.00000
11 -9.4391 2.00000
12 -9.3417 2.00000
13 -8.9488 2.00000
14 -8.5903 2.00000
15 -8.4941 2.00000
16 -8.1948 2.00000
17 -7.8415 2.00000
18 -7.5993 2.00000
19 -7.0995 2.00000
20 -6.8960 2.00000
21 -6.8090 2.00000
22 -6.4493 2.00001
23 -6.3294 2.00037
24 -6.1290 2.02356
25 -5.9182 1.98962
26 0.0369 0.00000
27 0.1466 0.00000
28 0.5312 0.00000
29 0.6921 0.00000
30 0.7447 0.00000
31 0.9454 0.00000
32 1.3080 0.00000
33 1.4546 0.00000
34 1.6544 0.00000
35 1.7510 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2183 2.00000
2 -23.9983 2.00000
3 -23.6428 2.00000
4 -23.3215 2.00000
5 -14.0454 2.00000
6 -13.4104 2.00000
7 -12.5843 2.00000
8 -11.5416 2.00000
9 -10.5074 2.00000
10 -9.8375 2.00000
11 -9.4370 2.00000
12 -9.3457 2.00000
13 -8.9484 2.00000
14 -8.5897 2.00000
15 -8.4985 2.00000
16 -8.1963 2.00000
17 -7.8429 2.00000
18 -7.5982 2.00000
19 -7.0975 2.00000
20 -6.8940 2.00000
21 -6.8046 2.00000
22 -6.4538 2.00001
23 -6.3265 2.00040
24 -6.1342 2.02184
25 -5.9081 1.96323
26 -0.0405 0.00000
27 0.1153 0.00000
28 0.5040 0.00000
29 0.6433 0.00000
30 0.9799 0.00000
31 1.0006 0.00000
32 1.1011 0.00000
33 1.5311 0.00000
34 1.6006 0.00000
35 1.6649 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2184 2.00000
2 -23.9983 2.00000
3 -23.6428 2.00000
4 -23.3214 2.00000
5 -14.0461 2.00000
6 -13.4106 2.00000
7 -12.5824 2.00000
8 -11.5415 2.00000
9 -10.5107 2.00000
10 -9.8386 2.00000
11 -9.4387 2.00000
12 -9.3408 2.00000
13 -8.9489 2.00000
14 -8.5898 2.00000
15 -8.4949 2.00000
16 -8.1951 2.00000
17 -7.8416 2.00000
18 -7.5998 2.00000
19 -7.0994 2.00000
20 -6.8928 2.00000
21 -6.8088 2.00000
22 -6.4494 2.00001
23 -6.3288 2.00038
24 -6.1345 2.02173
25 -5.9148 1.98130
26 0.0458 0.00000
27 0.1386 0.00000
28 0.4975 0.00000
29 0.6862 0.00000
30 0.7143 0.00000
31 1.0507 0.00000
32 1.2436 0.00000
33 1.4802 0.00000
34 1.6392 0.00000
35 1.6903 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2182 2.00000
2 -23.9984 2.00000
3 -23.6429 2.00000
4 -23.3214 2.00000
5 -14.0454 2.00000
6 -13.4104 2.00000
7 -12.5844 2.00000
8 -11.5413 2.00000
9 -10.5066 2.00000
10 -9.8373 2.00000
11 -9.4384 2.00000
12 -9.3461 2.00000
13 -8.9478 2.00000
14 -8.5897 2.00000
15 -8.4977 2.00000
16 -8.1958 2.00000
17 -7.8433 2.00000
18 -7.5979 2.00000
19 -7.0989 2.00000
20 -6.8949 2.00000
21 -6.8048 2.00000
22 -6.4543 2.00001
23 -6.3275 2.00039
24 -6.1283 2.02379
25 -5.9123 1.97471
26 -0.0012 0.00000
27 0.1754 0.00000
28 0.5776 0.00000
29 0.6691 0.00000
30 0.8313 0.00000
31 1.0678 0.00000
32 1.1831 0.00000
33 1.3284 0.00000
34 1.5172 0.00000
35 1.6258 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2181 2.00000
2 -23.9983 2.00000
3 -23.6428 2.00000
4 -23.3216 2.00000
5 -14.0454 2.00000
6 -13.4102 2.00000
7 -12.5845 2.00000
8 -11.5417 2.00000
9 -10.5070 2.00000
10 -9.8380 2.00000
11 -9.4380 2.00000
12 -9.3452 2.00000
13 -8.9478 2.00000
14 -8.5891 2.00000
15 -8.4985 2.00000
16 -8.1961 2.00000
17 -7.8433 2.00000
18 -7.5983 2.00000
19 -7.0989 2.00000
20 -6.8916 2.00000
21 -6.8045 2.00000
22 -6.4546 2.00001
23 -6.3270 2.00039
24 -6.1341 2.02188
25 -5.9083 1.96379
26 0.0207 0.00000
27 0.1621 0.00000
28 0.4880 0.00000
29 0.6942 0.00000
30 0.8281 0.00000
31 1.0318 0.00000
32 1.1865 0.00000
33 1.4110 0.00000
34 1.5260 0.00000
35 1.6840 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2183 2.00000
2 -23.9983 2.00000
3 -23.6427 2.00000
4 -23.3215 2.00000
5 -14.0460 2.00000
6 -13.4106 2.00000
7 -12.5825 2.00000
8 -11.5414 2.00000
9 -10.5098 2.00000
10 -9.8384 2.00000
11 -9.4399 2.00000
12 -9.3412 2.00000
13 -8.9484 2.00000
14 -8.5897 2.00000
15 -8.4939 2.00000
16 -8.1947 2.00000
17 -7.8421 2.00000
18 -7.5996 2.00000
19 -7.1013 2.00000
20 -6.8935 2.00000
21 -6.8089 2.00000
22 -6.4500 2.00001
23 -6.3297 2.00037
24 -6.1288 2.02363
25 -5.9186 1.99049
26 0.0642 0.00000
27 0.2160 0.00000
28 0.5903 0.00000
29 0.6446 0.00000
30 0.8358 0.00000
31 0.9695 0.00000
32 1.2303 0.00000
33 1.3324 0.00000
34 1.4776 0.00000
35 1.6661 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2179 2.00000
2 -23.9978 2.00000
3 -23.6423 2.00000
4 -23.3211 2.00000
5 -14.0452 2.00000
6 -13.4101 2.00000
7 -12.5842 2.00000
8 -11.5411 2.00000
9 -10.5059 2.00000
10 -9.8375 2.00000
11 -9.4390 2.00000
12 -9.3453 2.00000
13 -8.9469 2.00000
14 -8.5886 2.00000
15 -8.4972 2.00000
16 -8.1953 2.00000
17 -7.8434 2.00000
18 -7.5975 2.00000
19 -7.1002 2.00000
20 -6.8920 2.00000
21 -6.8040 2.00000
22 -6.4549 2.00001
23 -6.3273 2.00039
24 -6.1278 2.02398
25 -5.9118 1.97349
26 0.0483 0.00000
27 0.2145 0.00000
28 0.5737 0.00000
29 0.6173 0.00000
30 0.9315 0.00000
31 1.1242 0.00000
32 1.1804 0.00000
33 1.3334 0.00000
34 1.4963 0.00000
35 1.6302 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
13.672 -16.751 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.751 20.554 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.245 0.014 -0.038 12.654 -0.018 0.051
-0.020 0.026 0.014 -10.245 0.062 -0.018 12.654 -0.083
0.006 -0.008 -0.038 0.062 -10.333 0.051 -0.083 12.772
0.059 -0.075 12.654 -0.018 0.051 -15.549 0.024 -0.068
0.025 -0.032 -0.018 12.654 -0.083 0.024 -15.549 0.111
-0.008 0.010 0.051 -0.083 12.772 -0.068 0.111 -15.707
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.069 -0.022 0.066 0.028 -0.009
0.572 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.164 0.152 2.276 -0.026 0.075 0.286 -0.018 0.052
0.069 0.065 -0.026 2.290 -0.123 -0.018 0.288 -0.085
-0.022 -0.020 0.075 -0.123 2.450 0.052 -0.085 0.406
0.066 0.030 0.286 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.62371 1059.65236 -124.68676 -48.93666 -59.25111 -588.83213
Hartree 729.45910 1453.67664 690.71932 -58.07739 -38.12235 -433.82857
E(xc) -204.27853 -203.35719 -204.41737 0.11679 0.00305 -0.25805
Local -1282.93598 -3058.65869 -1161.71773 116.37946 97.39978 1014.20331
n-local 17.16692 16.75573 15.92130 0.40507 -0.62912 -0.24072
augment 7.50801 6.02907 8.22408 -0.68674 0.02951 0.24429
Kinetic 753.97978 715.01173 765.83522 -9.34542 0.11116 8.23023
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1913554 -3.3572907 -2.5888881 -0.1448888 -0.4590802 -0.4816471
in kB -5.1131173 -5.3789750 -4.1478578 -0.2321375 -0.7355278 -0.7716841
external PRESSURE = -4.8799834 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.188E+03 0.600E+02 0.407E+02 -.207E+03 -.683E+02 -.254E+01 0.192E+02 0.822E+01 -.644E-04 -.267E-05 0.362E-03
-.466E+02 -.420E+02 0.134E+03 0.376E+02 0.377E+02 -.147E+03 0.905E+01 0.428E+01 0.124E+02 0.498E-03 0.315E-03 0.239E-03
0.174E+02 0.536E+02 -.142E+03 -.420E+01 -.555E+02 0.152E+03 -.133E+02 0.188E+01 -.994E+01 -.627E-03 -.241E-03 -.157E-03
0.103E+03 -.143E+03 0.440E+02 -.126E+03 0.137E+03 -.724E+02 0.230E+02 0.706E+01 0.284E+02 -.400E-03 0.275E-03 0.155E-03
0.115E+03 0.136E+03 -.675E+01 -.117E+03 -.138E+03 0.638E+01 0.256E+01 0.228E+01 0.418E+00 -.603E-03 -.646E-03 0.285E-04
-.164E+03 0.614E+02 0.256E+02 0.168E+03 -.622E+02 -.254E+02 -.366E+01 0.829E+00 -.277E+00 0.833E-03 -.599E-03 0.260E-03
0.853E+02 -.369E+02 -.148E+03 -.869E+02 0.389E+02 0.151E+03 0.152E+01 -.213E+01 -.251E+01 -.397E-03 0.921E-03 -.273E-04
-.322E+02 -.144E+03 0.475E+02 0.320E+02 0.148E+03 -.477E+02 0.285E+00 -.369E+01 0.163E+00 -.475E-04 0.114E-02 0.832E-04
0.104E+02 0.425E+02 -.264E+02 -.105E+02 -.451E+02 0.282E+02 0.821E-01 0.261E+01 -.181E+01 -.622E-04 -.468E-04 -.107E-04
0.445E+02 0.143E+02 0.276E+02 -.470E+02 -.141E+02 -.296E+02 0.245E+01 -.116E+00 0.200E+01 -.123E-04 -.459E-04 0.818E-04
-.331E+02 0.258E+02 0.349E+02 0.346E+02 -.274E+02 -.373E+02 -.151E+01 0.154E+01 0.238E+01 0.552E-04 -.597E-04 0.998E-05
-.433E+02 0.158E+01 -.301E+02 0.452E+02 -.108E+01 0.325E+02 -.189E+01 -.463E+00 -.246E+01 0.567E-04 -.305E-04 0.145E-04
0.485E+02 0.872E+00 -.202E+02 -.515E+02 -.132E+01 0.207E+02 0.311E+01 0.408E+00 -.469E+00 0.934E-06 0.332E-04 0.127E-04
-.116E+02 -.160E+02 -.467E+02 0.131E+02 0.168E+02 0.493E+02 -.153E+01 -.869E+00 -.260E+01 -.402E-04 0.611E-04 0.171E-04
0.276E+02 -.263E+02 0.235E+02 -.306E+02 0.272E+02 -.241E+02 0.300E+01 -.919E+00 0.485E+00 0.636E-04 0.753E-04 0.389E-04
-.251E+02 -.247E+02 0.306E+02 0.270E+02 0.259E+02 -.329E+02 -.184E+01 -.117E+01 0.223E+01 -.304E-04 0.698E-04 0.261E-04
-.245E+02 -.286E+02 -.245E+02 0.255E+02 0.297E+02 0.272E+02 -.971E+00 -.103E+01 -.267E+01 -.431E-04 0.588E-04 -.407E-04
-.457E+02 -.852E+02 -.161E+02 0.503E+02 0.909E+02 0.169E+02 -.491E+01 -.617E+01 -.909E+00 -.256E-03 -.230E-03 -.296E-04
-----------------------------------------------------------------------------------------------
-.129E+02 -.235E+02 -.330E+02 0.924E-13 0.284E-13 -.131E-12 0.129E+02 0.235E+02 0.330E+02 -.108E-02 0.105E-02 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67709 2.37767 4.78656 0.021363 0.014923 -0.010496
5.40096 4.75875 3.74457 -0.010912 0.032410 -0.018286
3.30843 3.74369 6.65624 -0.046527 -0.044873 -0.022996
2.78247 6.32640 5.99724 0.364406 0.713180 -0.087149
3.29337 2.42877 5.66929 0.024583 0.072211 0.046705
5.93821 3.32322 4.32019 0.036541 -0.003619 -0.017623
2.64498 5.16475 7.15265 -0.076959 -0.169698 0.243381
5.32172 6.40333 3.77538 0.016597 0.003582 -0.036119
3.25273 1.20499 6.51332 -0.005588 -0.006198 0.003143
2.13448 2.48680 4.73512 -0.017877 0.017204 0.022179
6.63749 2.61019 3.22175 -0.005538 -0.023992 -0.005301
6.83879 3.55076 5.48767 -0.016071 0.032164 -0.004663
1.18632 4.96038 7.37568 0.059047 -0.035903 0.013306
3.37324 5.58572 8.38414 -0.035807 -0.033854 0.001518
3.92233 6.84781 3.53619 0.017844 -0.016258 -0.049762
6.20534 6.96091 2.71230 0.047071 -0.006914 -0.002292
5.78123 6.91379 5.10671 -0.006122 0.012848 -0.001994
3.40170 7.07726 6.13560 -0.366051 -0.557215 -0.073552
-----------------------------------------------------------------------------------
total drift: 0.009764 -0.002658 -0.005763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3725400512 eV
energy without entropy= -90.3904768293 energy(sigma->0) = -90.37851898
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.232 2.979 0.005 4.216
3 1.235 2.976 0.005 4.215
4 1.244 2.946 0.010 4.200
5 0.671 0.956 0.306 1.934
6 0.671 0.958 0.309 1.938
7 0.673 0.964 0.304 1.941
8 0.687 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.739
User time (sec): 158.891
System time (sec): 0.848
Elapsed time (sec): 159.875
Maximum memory used (kb): 894808.
Average memory used (kb): N/A
Minor page faults: 182750
Major page faults: 0
Voluntary context switches: 2975