./iterations/neb0_image01_iter211_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 06:20:23
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 0.463 0.257 0.478- 5 1.64 6 1.64
2 0.556 0.477 0.350- 6 1.64 8 1.65
3 0.323 0.374 0.678- 7 1.64 5 1.65
4 0.270 0.637 0.626- 18 0.97 7 1.65
5 0.327 0.250 0.569- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.539 0.641 0.360- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.330 0.122 0.644- 5 1.49
10 0.210 0.259 0.478- 5 1.49
11 0.665 0.251 0.328- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.323 0.543 0.862- 7 1.49
15 0.405 0.679 0.312- 8 1.48
16 0.645 0.707 0.278- 8 1.49
17 0.554 0.685 0.503- 8 1.50
18 0.358 0.675 0.612- 4 0.97
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)
0.463179960 0.257357190 0.478369600
0.556055420 0.477123420 0.350250230
0.322518210 0.373820650 0.678368210
0.269583440 0.637346280 0.626124870
0.327346790 0.250387710 0.569130720
0.596542540 0.337270210 0.426342780
0.254403410 0.512612850 0.733151220
0.539292810 0.640661350 0.360039440
0.329588430 0.122396060 0.644407630
0.210034700 0.259429350 0.478008800
0.665163480 0.250723270 0.327643670
0.683568930 0.369379630 0.542833340
0.107958840 0.493776540 0.750325010
0.323217090 0.543239550 0.861532500
0.404631900 0.678861090 0.311849890
0.644676950 0.707301260 0.277774450
0.554194490 0.685418100 0.502951740
0.358128530 0.675413280 0.611953760
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)
0.46317996 0.25735719 0.47836960
0.55605542 0.47712342 0.35025023
0.32251821 0.37382065 0.67836821
0.26958344 0.63734628 0.62612487
0.32734679 0.25038771 0.56913072
0.59654254 0.33727021 0.42634278
0.25440341 0.51261285 0.73315122
0.53929281 0.64066135 0.36003944
0.32958843 0.12239606 0.64440763
0.21003470 0.25942935 0.47800880
0.66516348 0.25072327 0.32764367
0.68356893 0.36937963 0.54283334
0.10795884 0.49377654 0.75032501
0.32321709 0.54323955 0.86153250
0.40463190 0.67886109 0.31184989
0.64467695 0.70730126 0.27777445
0.55419449 0.68541810 0.50295174
0.35812853 0.67541328 0.61195376
position of ions in cartesian coordinates (Angst):
4.63179960 2.57357190 4.78369600
5.56055420 4.77123420 3.50250230
3.22518210 3.73820650 6.78368210
2.69583440 6.37346280 6.26124870
3.27346790 2.50387710 5.69130720
5.96542540 3.37270210 4.26342780
2.54403410 5.12612850 7.33151220
5.39292810 6.40661350 3.60039440
3.29588430 1.22396060 6.44407630
2.10034700 2.59429350 4.78008800
6.65163480 2.50723270 3.27643670
6.83568930 3.69379630 5.42833340
1.07958840 4.93776540 7.50325010
3.23217090 5.43239550 8.61532500
4.04631900 6.78861090 3.11849890
6.44676950 7.07301260 2.77774450
5.54194490 6.85418100 5.02951740
3.58128530 6.75413280 6.11953760
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4056 (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) : 0.3656340E+03 (-0.1429979E+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 = 836.00662304
-Hartree energ DENC = -2630.43363457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85426396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00157893
eigenvalues EBANDS = -272.51961563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.63403371 eV
energy without entropy = 365.63245478 energy(sigma->0) = 365.63350740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624138E+03 (-0.3493666E+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 = 836.00662304
-Hartree energ DENC = -2630.43363457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85426396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00227998
eigenvalues EBANDS = -634.93411911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22023129 eV
energy without entropy = 3.21795131 energy(sigma->0) = 3.21947129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9865387E+02 (-0.9830950E+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 = 836.00662304
-Hartree energ DENC = -2630.43363457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85426396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02159350
eigenvalues EBANDS = -733.60729799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43363407 eV
energy without entropy = -95.45522757 energy(sigma->0) = -95.44083191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4793550E+01 (-0.4781846E+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 = 836.00662304
-Hartree energ DENC = -2630.43363457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85426396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03155476
eigenvalues EBANDS = -738.41080939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22718422 eV
energy without entropy = -100.25873897 energy(sigma->0) = -100.23770247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9566636E-01 (-0.9561678E-01)
number of electron 49.9999959 magnetization
augmentation part 2.6709233 magnetization
Broyden mixing:
rms(total) = 0.22224E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2630.43363457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85426396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03115383
eigenvalues EBANDS = -738.50607483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32285058 eV
energy without entropy = -100.35400441 energy(sigma->0) = -100.33323519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8629341E+01 (-0.3088257E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1082624 magnetization
Broyden mixing:
rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2733.34356114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62567581
PAW double counting = 3106.99080355 -3045.40401150
entropy T*S EENTRO = 0.02588925
eigenvalues EBANDS = -632.23007943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69350922 eV
energy without entropy = -91.71939847 energy(sigma->0) = -91.70213897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8086551E+00 (-0.1827387E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0215483 magnetization
Broyden mixing:
rms(total) = 0.48408E+00 rms(broyden)= 0.48401E+00
rms(prec ) = 0.58908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
1.1403 1.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2759.48851673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72014432
PAW double counting = 4734.25647305 -4672.78052891
entropy T*S EENTRO = 0.02436415
eigenvalues EBANDS = -607.25856424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88485413 eV
energy without entropy = -90.90921828 energy(sigma->0) = -90.89297552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3761148E+00 (-0.5543979E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0445225 magnetization
Broyden mixing:
rms(total) = 0.16675E+00 rms(broyden)= 0.16674E+00
rms(prec ) = 0.22585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.1996 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2774.36888653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96183521
PAW double counting = 5454.82216931 -5393.34784734
entropy T*S EENTRO = 0.02169352
eigenvalues EBANDS = -593.23947771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50873931 eV
energy without entropy = -90.53043283 energy(sigma->0) = -90.51597049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8199877E-01 (-0.1306122E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0479260 magnetization
Broyden mixing:
rms(total) = 0.42294E-01 rms(broyden)= 0.42272E-01
rms(prec ) = 0.83346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
2.3968 1.1103 1.1103 1.5268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2790.07685126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98119690
PAW double counting = 5759.44687956 -5698.02770730
entropy T*S EENTRO = 0.02072356
eigenvalues EBANDS = -578.41275625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42674055 eV
energy without entropy = -90.44746411 energy(sigma->0) = -90.43364840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4484541E-02 (-0.4772615E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0368577 magnetization
Broyden mixing:
rms(total) = 0.32558E-01 rms(broyden)= 0.32543E-01
rms(prec ) = 0.54153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
2.2647 2.2647 0.9265 1.1311 1.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2798.75181361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35538494
PAW double counting = 5798.96655612 -5737.56293883
entropy T*S EENTRO = 0.02020521
eigenvalues EBANDS = -570.09142408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42225601 eV
energy without entropy = -90.44246122 energy(sigma->0) = -90.42899108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4221932E-02 (-0.8334413E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0408246 magnetization
Broyden mixing:
rms(total) = 0.11625E-01 rms(broyden)= 0.11621E-01
rms(prec ) = 0.30443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
2.6596 1.9889 1.0068 1.2143 1.2096 1.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2799.25759861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27670843
PAW double counting = 5739.20119512 -5677.76127467
entropy T*S EENTRO = 0.01987516
eigenvalues EBANDS = -569.54715762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42647794 eV
energy without entropy = -90.44635310 energy(sigma->0) = -90.43310299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3268512E-02 (-0.6425791E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0441914 magnetization
Broyden mixing:
rms(total) = 0.13440E-01 rms(broyden)= 0.13432E-01
rms(prec ) = 0.23344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
2.6139 2.6139 0.9621 1.1331 1.1331 1.0537 1.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2801.83032770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36086573
PAW double counting = 5743.83557371 -5682.38661859
entropy T*S EENTRO = 0.01946224
eigenvalues EBANDS = -567.07047607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42974645 eV
energy without entropy = -90.44920869 energy(sigma->0) = -90.43623386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2487755E-02 (-0.1679879E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0420032 magnetization
Broyden mixing:
rms(total) = 0.77280E-02 rms(broyden)= 0.77261E-02
rms(prec ) = 0.14650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6339
3.2766 2.5827 1.9061 0.9259 1.0844 1.0844 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2802.83123705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36037756
PAW double counting = 5729.36527353 -5667.91494057
entropy T*S EENTRO = 0.01941378
eigenvalues EBANDS = -566.07289568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43223421 eV
energy without entropy = -90.45164798 energy(sigma->0) = -90.43870547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3231875E-02 (-0.1549362E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0405458 magnetization
Broyden mixing:
rms(total) = 0.74517E-02 rms(broyden)= 0.74486E-02
rms(prec ) = 0.10629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
4.2734 2.4229 2.4229 1.1588 1.1588 1.0471 0.8762 0.9495 0.9495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2804.28734177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39752942
PAW double counting = 5738.73511997 -5677.28475917
entropy T*S EENTRO = 0.01921997
eigenvalues EBANDS = -564.65700875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43546608 eV
energy without entropy = -90.45468605 energy(sigma->0) = -90.44187274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1538731E-02 (-0.2778440E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0398481 magnetization
Broyden mixing:
rms(total) = 0.57304E-02 rms(broyden)= 0.57297E-02
rms(prec ) = 0.80367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
4.8311 2.5053 2.5053 1.0751 1.0751 1.1685 1.1102 1.1102 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2804.76953580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41095944
PAW double counting = 5741.19002779 -5679.74153751
entropy T*S EENTRO = 0.01909625
eigenvalues EBANDS = -564.18778922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43700481 eV
energy without entropy = -90.45610106 energy(sigma->0) = -90.44337023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1413508E-02 (-0.1200401E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0422239 magnetization
Broyden mixing:
rms(total) = 0.40820E-02 rms(broyden)= 0.40755E-02
rms(prec ) = 0.56403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
5.8154 2.7179 2.6754 1.7449 1.0399 1.0399 1.1082 1.1082 0.9811 0.9811
0.8675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2804.65429559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39405854
PAW double counting = 5734.35391494 -5672.90113283
entropy T*S EENTRO = 0.01907138
eigenvalues EBANDS = -564.29180898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43841832 eV
energy without entropy = -90.45748970 energy(sigma->0) = -90.44477545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7656477E-03 (-0.1571652E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0420096 magnetization
Broyden mixing:
rms(total) = 0.32145E-02 rms(broyden)= 0.32143E-02
rms(prec ) = 0.39938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8324
6.3014 2.9262 2.2805 2.2805 1.0293 1.0293 1.1238 1.1238 1.0302 1.0302
0.9767 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2804.72604121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39348123
PAW double counting = 5735.50912958 -5674.05770513
entropy T*S EENTRO = 0.01908992
eigenvalues EBANDS = -564.21891260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43918397 eV
energy without entropy = -90.45827388 energy(sigma->0) = -90.44554727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2861003E-03 (-0.6041314E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0420024 magnetization
Broyden mixing:
rms(total) = 0.20370E-02 rms(broyden)= 0.20367E-02
rms(prec ) = 0.25946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9361
6.9989 3.5636 2.5329 2.2205 1.6353 1.0743 1.0743 1.1270 1.1270 1.0236
1.0236 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2804.66386546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38850049
PAW double counting = 5735.58696709 -5674.13472016
entropy T*S EENTRO = 0.01906230
eigenvalues EBANDS = -564.27718857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43947007 eV
energy without entropy = -90.45853237 energy(sigma->0) = -90.44582417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2237768E-03 (-0.9276138E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0412657 magnetization
Broyden mixing:
rms(total) = 0.72488E-03 rms(broyden)= 0.72243E-03
rms(prec ) = 0.93377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8950
7.1030 3.8925 2.5790 2.1928 1.5597 1.0601 1.0601 1.0956 1.0956 1.1322
1.1322 0.9698 0.8285 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2804.73362175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39298875
PAW double counting = 5739.96068699 -5678.50949092
entropy T*S EENTRO = 0.01905017
eigenvalues EBANDS = -564.21108133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43969385 eV
energy without entropy = -90.45874402 energy(sigma->0) = -90.44604390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3045541E-04 (-0.1072431E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0413100 magnetization
Broyden mixing:
rms(total) = 0.69516E-03 rms(broyden)= 0.69502E-03
rms(prec ) = 0.85934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8981
7.3101 4.0116 2.5983 2.0425 2.0425 1.1003 1.1003 1.1733 1.1733 1.2006
1.2006 0.9824 0.8649 0.8355 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2804.71794449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39205571
PAW double counting = 5739.19767535 -5677.74626016
entropy T*S EENTRO = 0.01906100
eigenvalues EBANDS = -564.22608595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43972430 eV
energy without entropy = -90.45878530 energy(sigma->0) = -90.44607797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4822297E-04 (-0.8629589E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0413225 magnetization
Broyden mixing:
rms(total) = 0.65451E-03 rms(broyden)= 0.65441E-03
rms(prec ) = 0.82651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9136
7.5656 4.3311 2.5821 2.5821 2.1502 1.0955 1.0955 1.3587 1.0159 1.0159
1.1130 1.1130 0.9481 0.9481 0.9024 0.8008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2804.71991321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39262062
PAW double counting = 5738.49821021 -5677.04695632
entropy T*S EENTRO = 0.01907535
eigenvalues EBANDS = -564.22458341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43977252 eV
energy without entropy = -90.45884788 energy(sigma->0) = -90.44613097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1440843E-04 (-0.2960831E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0413092 magnetization
Broyden mixing:
rms(total) = 0.42784E-03 rms(broyden)= 0.42780E-03
rms(prec ) = 0.53946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
7.6728 4.5097 2.7785 2.7785 2.0781 1.5886 1.0854 1.0854 1.1039 1.1039
1.1052 1.1052 0.9408 0.9408 0.8999 0.8346 0.7181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2804.71182869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39223604
PAW double counting = 5738.11441183 -5676.66305978
entropy T*S EENTRO = 0.01906756
eigenvalues EBANDS = -564.23238812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43978693 eV
energy without entropy = -90.45885449 energy(sigma->0) = -90.44614279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.4482571E-05 (-0.7319104E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0413092 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.00662304
-Hartree energ DENC = -2804.70148913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39159845
PAW double counting = 5737.78590438 -5676.33432781
entropy T*S EENTRO = 0.01905564
eigenvalues EBANDS = -564.24230718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43979142 eV
energy without entropy = -90.45884705 energy(sigma->0) = -90.44614329
--------------------------------------------------------------------------------------------------------
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 -79.7444 2 -79.7388 3 -79.6466 4 -79.5902 5 -93.1381
6 -93.1429 7 -92.9147 8 -92.9072 9 -39.6842 10 -39.6761
11 -39.6887 12 -39.6643 13 -39.5732 14 -39.5184 15 -39.8529
16 -39.8241 17 -39.9474 18 -43.8470
E-fermi : -5.8289 XC(G=0): -2.6581 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2060 2.00000
2 -24.0191 2.00000
3 -23.6770 2.00000
4 -23.3644 2.00000
5 -14.1403 2.00000
6 -13.3879 2.00000
7 -12.6537 2.00000
8 -11.6132 2.00000
9 -10.6189 2.00000
10 -9.7230 2.00000
11 -9.4858 2.00000
12 -9.2493 2.00000
13 -9.0528 2.00000
14 -8.6125 2.00000
15 -8.4594 2.00000
16 -8.2304 2.00000
17 -7.9545 2.00000
18 -7.7812 2.00000
19 -7.1434 2.00000
20 -6.8945 2.00000
21 -6.7501 2.00000
22 -6.5686 2.00000
23 -6.3353 2.00201
24 -6.2013 2.02432
25 -5.9858 1.97194
26 -0.0260 0.00000
27 0.0334 0.00000
28 0.5271 0.00000
29 0.6651 0.00000
30 0.7188 0.00000
31 1.0784 0.00000
32 1.3777 0.00000
33 1.4934 0.00000
34 1.6364 0.00000
35 1.6422 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2065 2.00000
2 -24.0197 2.00000
3 -23.6774 2.00000
4 -23.3649 2.00000
5 -14.1405 2.00000
6 -13.3882 2.00000
7 -12.6543 2.00000
8 -11.6135 2.00000
9 -10.6184 2.00000
10 -9.7228 2.00000
11 -9.4884 2.00000
12 -9.2497 2.00000
13 -9.0526 2.00000
14 -8.6129 2.00000
15 -8.4595 2.00000
16 -8.2300 2.00000
17 -7.9556 2.00000
18 -7.7820 2.00000
19 -7.1456 2.00000
20 -6.8963 2.00000
21 -6.7506 2.00000
22 -6.5696 2.00000
23 -6.3373 2.00192
24 -6.1958 2.02630
25 -5.9918 1.98724
26 0.0049 0.00000
27 0.1250 0.00000
28 0.5815 0.00000
29 0.6668 0.00000
30 0.7750 0.00000
31 0.9285 0.00000
32 1.2272 0.00000
33 1.4276 0.00000
34 1.6380 0.00000
35 1.6964 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2065 2.00000
2 -24.0197 2.00000
3 -23.6774 2.00000
4 -23.3648 2.00000
5 -14.1402 2.00000
6 -13.3880 2.00000
7 -12.6551 2.00000
8 -11.6139 2.00000
9 -10.6168 2.00000
10 -9.7240 2.00000
11 -9.4866 2.00000
12 -9.2499 2.00000
13 -9.0526 2.00000
14 -8.6112 2.00000
15 -8.4630 2.00000
16 -8.2323 2.00000
17 -7.9586 2.00000
18 -7.7811 2.00000
19 -7.1425 2.00000
20 -6.8967 2.00000
21 -6.7551 2.00000
22 -6.5680 2.00000
23 -6.3320 2.00216
24 -6.2008 2.02449
25 -5.9815 1.96000
26 -0.0105 0.00000
27 0.0756 0.00000
28 0.5007 0.00000
29 0.6488 0.00000
30 0.9633 0.00000
31 0.9678 0.00000
32 1.0694 0.00000
33 1.4131 0.00000
34 1.5647 0.00000
35 1.7078 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2065 2.00000
2 -24.0197 2.00000
3 -23.6775 2.00000
4 -23.3648 2.00000
5 -14.1406 2.00000
6 -13.3878 2.00000
7 -12.6543 2.00000
8 -11.6140 2.00000
9 -10.6187 2.00000
10 -9.7236 2.00000
11 -9.4869 2.00000
12 -9.2515 2.00000
13 -9.0510 2.00000
14 -8.6112 2.00000
15 -8.4601 2.00000
16 -8.2319 2.00000
17 -7.9559 2.00000
18 -7.7816 2.00000
19 -7.1452 2.00000
20 -6.8929 2.00000
21 -6.7512 2.00000
22 -6.5684 2.00000
23 -6.3372 2.00192
24 -6.2037 2.02352
25 -5.9863 1.97339
26 -0.0006 0.00000
27 0.1497 0.00000
28 0.4713 0.00000
29 0.6572 0.00000
30 0.7888 0.00000
31 1.0079 0.00000
32 1.1494 0.00000
33 1.4213 0.00000
34 1.5947 0.00000
35 1.6718 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2064 2.00000
2 -24.0197 2.00000
3 -23.6775 2.00000
4 -23.3649 2.00000
5 -14.1402 2.00000
6 -13.3880 2.00000
7 -12.6552 2.00000
8 -11.6137 2.00000
9 -10.6162 2.00000
10 -9.7232 2.00000
11 -9.4887 2.00000
12 -9.2499 2.00000
13 -9.0519 2.00000
14 -8.6111 2.00000
15 -8.4628 2.00000
16 -8.2316 2.00000
17 -7.9590 2.00000
18 -7.7812 2.00000
19 -7.1443 2.00000
20 -6.8974 2.00000
21 -6.7545 2.00000
22 -6.5682 2.00000
23 -6.3332 2.00210
24 -6.1947 2.02670
25 -5.9864 1.97353
26 0.0219 0.00000
27 0.1297 0.00000
28 0.5742 0.00000
29 0.7281 0.00000
30 0.8454 0.00000
31 1.0300 0.00000
32 1.2025 0.00000
33 1.2642 0.00000
34 1.4506 0.00000
35 1.5383 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2065 2.00000
2 -24.0196 2.00000
3 -23.6774 2.00000
4 -23.3648 2.00000
5 -14.1403 2.00000
6 -13.3877 2.00000
7 -12.6553 2.00000
8 -11.6139 2.00000
9 -10.6164 2.00000
10 -9.7241 2.00000
11 -9.4871 2.00000
12 -9.2519 2.00000
13 -9.0503 2.00000
14 -8.6094 2.00000
15 -8.4633 2.00000
16 -8.2334 2.00000
17 -7.9594 2.00000
18 -7.7809 2.00000
19 -7.1435 2.00000
20 -6.8939 2.00000
21 -6.7552 2.00000
22 -6.5670 2.00000
23 -6.3335 2.00209
24 -6.2024 2.02394
25 -5.9811 1.95875
26 0.0247 0.00000
27 0.1451 0.00000
28 0.5331 0.00000
29 0.6671 0.00000
30 0.8226 0.00000
31 1.0008 0.00000
32 1.1095 0.00000
33 1.2933 0.00000
34 1.4462 0.00000
35 1.7623 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0197 2.00000
3 -23.6774 2.00000
4 -23.3649 2.00000
5 -14.1406 2.00000
6 -13.3879 2.00000
7 -12.6544 2.00000
8 -11.6137 2.00000
9 -10.6180 2.00000
10 -9.7229 2.00000
11 -9.4888 2.00000
12 -9.2515 2.00000
13 -9.0503 2.00000
14 -8.6110 2.00000
15 -8.4599 2.00000
16 -8.2311 2.00000
17 -7.9563 2.00000
18 -7.7820 2.00000
19 -7.1469 2.00000
20 -6.8937 2.00000
21 -6.7507 2.00000
22 -6.5687 2.00000
23 -6.3385 2.00187
24 -6.1972 2.02576
25 -5.9913 1.98606
26 0.0164 0.00000
27 0.2260 0.00000
28 0.6134 0.00000
29 0.6622 0.00000
30 0.8004 0.00000
31 0.9933 0.00000
32 1.1821 0.00000
33 1.2670 0.00000
34 1.3848 0.00000
35 1.5776 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2061 2.00000
2 -24.0192 2.00000
3 -23.6769 2.00000
4 -23.3645 2.00000
5 -14.1401 2.00000
6 -13.3875 2.00000
7 -12.6551 2.00000
8 -11.6133 2.00000
9 -10.6155 2.00000
10 -9.7231 2.00000
11 -9.4889 2.00000
12 -9.2514 2.00000
13 -9.0493 2.00000
14 -8.6089 2.00000
15 -8.4627 2.00000
16 -8.2322 2.00000
17 -7.9593 2.00000
18 -7.7805 2.00000
19 -7.1448 2.00000
20 -6.8941 2.00000
21 -6.7544 2.00000
22 -6.5668 2.00000
23 -6.3340 2.00206
24 -6.1955 2.02638
25 -5.9857 1.97152
26 0.0525 0.00000
27 0.1984 0.00000
28 0.5676 0.00000
29 0.6791 0.00000
30 0.9528 0.00000
31 1.0793 0.00000
32 1.1356 0.00000
33 1.2816 0.00000
34 1.4095 0.00000
35 1.5108 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
13.690 -16.774 -0.035 -0.019 0.002 0.045 0.024 -0.002
-16.774 20.584 0.045 0.025 -0.002 -0.057 -0.031 0.003
-0.035 0.045 -10.254 0.016 -0.039 12.668 -0.022 0.053
-0.019 0.025 0.016 -10.267 0.067 -0.022 12.685 -0.089
0.002 -0.002 -0.039 0.067 -10.355 0.053 -0.089 12.802
0.045 -0.057 12.668 -0.022 0.053 -15.568 0.030 -0.071
0.024 -0.031 -0.022 12.685 -0.089 0.030 -15.591 0.120
-0.002 0.003 0.053 -0.089 12.802 -0.071 0.120 -15.750
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.123 0.067 -0.007 0.049 0.027 -0.003
0.580 0.141 0.114 0.062 -0.005 0.022 0.012 -0.001
0.123 0.114 2.265 -0.032 0.080 0.275 -0.022 0.054
0.067 0.062 -0.032 2.304 -0.134 -0.022 0.295 -0.091
-0.007 -0.005 0.080 -0.134 2.471 0.054 -0.091 0.413
0.049 0.022 0.275 -0.022 0.054 0.038 -0.006 0.015
0.027 0.012 -0.022 0.295 -0.091 -0.006 0.044 -0.026
-0.003 -0.001 0.054 -0.091 0.413 0.015 -0.026 0.078
------------------------ 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 -8.89059 859.32484 -14.42966 -43.12545 -76.22477 -602.16702
Hartree 717.47276 1314.51275 772.73132 -46.89862 -39.91381 -425.46477
E(xc) -204.12636 -203.61531 -204.39978 0.07298 -0.07164 -0.37100
Local -1281.83675 -2732.79453 -1352.03483 96.65683 111.44317 1011.82642
n-local 17.23252 16.51955 16.01418 0.28228 -0.72829 -0.29584
augment 6.81427 6.77407 8.13984 -0.48942 0.31885 0.64901
Kinetic 742.97664 728.85793 763.34525 -6.69549 5.02256 15.82896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8244619 -2.8876574 -3.1006192 -0.1969095 -0.1539353 0.0057683
in kB -4.5252888 -4.6265393 -4.9677418 -0.3154839 -0.2466316 0.0092419
external PRESSURE = -4.7065233 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
-----------------------------------------------------------------------------------------------
-.273E+02 0.163E+03 0.559E+02 0.281E+02 -.178E+03 -.638E+02 -.641E+00 0.145E+02 0.787E+01 0.935E-04 0.228E-03 0.534E-03
-.530E+02 -.348E+02 0.142E+03 0.485E+02 0.295E+02 -.160E+03 0.450E+01 0.531E+01 0.172E+02 0.785E-03 0.544E-03 0.148E-02
0.131E+02 0.605E+02 -.134E+03 -.776E+00 -.639E+02 0.145E+03 -.122E+02 0.301E+01 -.110E+02 0.215E-03 -.333E-03 0.134E-03
0.102E+03 -.164E+03 0.273E+02 -.136E+03 0.173E+03 -.426E+02 0.337E+02 -.900E+01 0.152E+02 -.855E-03 0.653E-03 -.555E-05
0.107E+03 0.134E+03 -.403E+00 -.110E+03 -.136E+03 -.381E-01 0.270E+01 0.266E+01 0.652E+00 -.154E-03 -.134E-03 0.392E-03
-.155E+03 0.662E+02 0.153E+02 0.159E+03 -.671E+02 -.147E+02 -.387E+01 0.985E+00 -.651E+00 0.648E-03 -.124E-02 0.906E-03
0.855E+02 -.321E+02 -.142E+03 -.868E+02 0.334E+02 0.145E+03 0.128E+01 -.122E+01 -.245E+01 -.757E-04 0.709E-03 -.382E-03
-.208E+02 -.144E+03 0.392E+02 0.201E+02 0.147E+03 -.393E+02 0.828E+00 -.313E+01 0.166E+00 -.975E-04 0.173E-02 0.159E-03
0.806E+01 0.444E+02 -.230E+02 -.801E+01 -.472E+02 0.247E+02 -.478E-01 0.276E+01 -.163E+01 -.386E-04 -.907E-04 0.704E-04
0.442E+02 0.133E+02 0.275E+02 -.467E+02 -.131E+02 -.295E+02 0.249E+01 -.191E+00 0.195E+01 -.565E-04 -.297E-04 0.623E-04
-.322E+02 0.304E+02 0.308E+02 0.337E+02 -.323E+02 -.330E+02 -.150E+01 0.188E+01 0.216E+01 0.694E-04 -.117E-03 -.197E-04
-.417E+02 -.588E+00 -.306E+02 0.436E+02 0.126E+01 0.331E+02 -.185E+01 -.668E+00 -.247E+01 0.525E-04 -.209E-04 0.104E-03
0.483E+02 0.140E+01 -.184E+02 -.514E+02 -.176E+01 0.187E+02 0.314E+01 0.394E+00 -.377E+00 -.704E-04 0.467E-04 0.152E-04
-.101E+02 -.129E+02 -.461E+02 0.116E+02 0.135E+02 0.489E+02 -.145E+01 -.640E+00 -.273E+01 0.131E-04 0.756E-04 0.529E-04
0.290E+02 -.238E+02 0.236E+02 -.320E+02 0.247E+02 -.247E+02 0.292E+01 -.815E+00 0.104E+01 0.123E-05 0.898E-04 -.731E-06
-.281E+02 -.268E+02 0.241E+02 0.302E+02 0.281E+02 -.257E+02 -.220E+01 -.139E+01 0.172E+01 0.180E-05 0.942E-04 -.329E-04
-.172E+02 -.285E+02 -.248E+02 0.176E+02 0.294E+02 0.275E+02 -.379E+00 -.898E+00 -.278E+01 -.711E-05 0.784E-04 0.507E-04
-.713E+02 -.564E+02 0.796E+01 0.785E+02 0.597E+02 -.930E+01 -.732E+01 -.337E+01 0.136E+01 -.610E-03 -.152E-03 0.120E-03
-----------------------------------------------------------------------------------------------
-.200E+02 -.102E+02 -.253E+02 -.568E-13 0.782E-13 0.302E-13 0.200E+02 0.102E+02 0.253E+02 -.851E-04 0.213E-02 0.364E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63180 2.57357 4.78370 0.119733 0.022467 -0.063036
5.56055 4.77123 3.50250 0.000166 0.004049 0.010933
3.22518 3.73821 6.78368 0.114303 -0.355899 -0.229739
2.69583 6.37346 6.26125 0.093687 0.075005 -0.071759
3.27347 2.50388 5.69131 -0.097519 0.180906 0.211483
5.96543 3.37270 4.26343 0.000689 0.058856 -0.017450
2.54403 5.12613 7.33151 -0.089260 0.085339 0.146557
5.39293 6.40661 3.60039 0.158741 -0.026468 0.047001
3.29588 1.22396 6.44408 -0.003305 -0.022276 0.008162
2.10035 2.59429 4.78009 -0.037664 -0.007701 -0.006944
6.65163 2.50723 3.27644 -0.001835 -0.044258 -0.024556
6.83569 3.69380 5.42833 0.004763 0.002603 0.040721
1.07959 4.93777 7.50325 0.008200 0.026626 -0.030730
3.23217 5.43240 8.61533 0.004285 0.010588 0.016499
4.04632 6.78861 3.11850 -0.128857 0.044849 -0.063356
6.44677 7.07301 2.77774 -0.040750 -0.026740 0.046161
5.54194 6.85418 5.02952 -0.016502 -0.006214 -0.040764
3.58129 6.75413 6.11954 -0.088874 -0.021732 0.020818
-----------------------------------------------------------------------------------
total drift: 0.017978 -0.007479 0.002280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4397914151 eV
energy without entropy= -90.4588470515 energy(sigma->0) = -90.44614329
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.220
2 1.234 2.974 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.246 2.944 0.010 4.200
5 0.671 0.956 0.307 1.934
6 0.671 0.958 0.309 1.938
7 0.675 0.965 0.304 1.944
8 0.687 0.978 0.204 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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.997
User time (sec): 162.121
System time (sec): 0.876
Elapsed time (sec): 163.466
Maximum memory used (kb): 884712.
Average memory used (kb): N/A
Minor page faults: 165868
Major page faults: 0
Voluntary context switches: 4164