./iterations/neb0_image05_iter186_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 05:10:02
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 0.473 0.239 0.487- 6 1.64 5 1.65
2 0.548 0.497 0.491- 6 1.65 8 1.65
3 0.289 0.363 0.644- 5 1.64 7 1.64
4 0.206 0.591 0.521- 18 0.97 7 1.66
5 0.328 0.226 0.564- 10 1.49 9 1.50 3 1.64 1 1.65
6 0.599 0.342 0.465- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.251 0.522 0.665- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.557 0.653 0.438- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.339 0.115 0.664- 5 1.50
10 0.224 0.200 0.460- 5 1.49
11 0.646 0.332 0.324- 6 1.50
12 0.707 0.313 0.564- 6 1.49
13 0.134 0.523 0.756- 7 1.48
14 0.369 0.595 0.719- 7 1.49
15 0.463 0.726 0.528- 8 1.49
16 0.517 0.668 0.296- 8 1.49
17 0.697 0.705 0.453- 8 1.49
18 0.263 0.665 0.492- 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)
0.473155030 0.238861150 0.487066210
0.547988590 0.496780050 0.491139660
0.288771980 0.363099540 0.643896710
0.206491300 0.591440400 0.521230790
0.328250380 0.225864840 0.564229010
0.598830000 0.342079310 0.465338590
0.251166790 0.521680250 0.664673120
0.557107790 0.652726560 0.438292960
0.339262870 0.114555040 0.663683850
0.224469180 0.199694410 0.459859690
0.645535460 0.331522870 0.323694350
0.706919950 0.312977320 0.564316210
0.134269140 0.523181450 0.755822970
0.368602630 0.594918960 0.719154250
0.462734830 0.725567130 0.527682010
0.516730770 0.667815930 0.296130960
0.696516640 0.704722460 0.452553710
0.263282670 0.665030280 0.492293100
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)
0.47315503 0.23886115 0.48706621
0.54798859 0.49678005 0.49113966
0.28877198 0.36309954 0.64389671
0.20649130 0.59144040 0.52123079
0.32825038 0.22586484 0.56422901
0.59883000 0.34207931 0.46533859
0.25116679 0.52168025 0.66467312
0.55710779 0.65272656 0.43829296
0.33926287 0.11455504 0.66368385
0.22446918 0.19969441 0.45985969
0.64553546 0.33152287 0.32369435
0.70691995 0.31297732 0.56431621
0.13426914 0.52318145 0.75582297
0.36860263 0.59491896 0.71915425
0.46273483 0.72556713 0.52768201
0.51673077 0.66781593 0.29613096
0.69651664 0.70472246 0.45255371
0.26328267 0.66503028 0.49229310
position of ions in cartesian coordinates (Angst):
4.73155030 2.38861150 4.87066210
5.47988590 4.96780050 4.91139660
2.88771980 3.63099540 6.43896710
2.06491300 5.91440400 5.21230790
3.28250380 2.25864840 5.64229010
5.98830000 3.42079310 4.65338590
2.51166790 5.21680250 6.64673120
5.57107790 6.52726560 4.38292960
3.39262870 1.14555040 6.63683850
2.24469180 1.99694410 4.59859690
6.45535460 3.31522870 3.23694350
7.06919950 3.12977320 5.64316210
1.34269140 5.23181450 7.55822970
3.68602630 5.94918960 7.19154250
4.62734830 7.25567130 5.27682010
5.16730770 6.67815930 2.96130960
6.96516640 7.04722460 4.52553710
2.63282670 6.65030280 4.92293100
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4058 (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) : 0.3690538E+03 (-0.1429743E+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 = 976.16797761
-Hartree energ DENC = -2770.81307788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01026184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01553991
eigenvalues EBANDS = -269.02067029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.05376936 eV
energy without entropy = 369.06930927 energy(sigma->0) = 369.05894933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3658559E+03 (-0.3530957E+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 = 976.16797761
-Hartree energ DENC = -2770.81307788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01026184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00871597
eigenvalues EBANDS = -634.90083195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19786358 eV
energy without entropy = 3.18914761 energy(sigma->0) = 3.19495826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9857694E+02 (-0.9825112E+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 = 976.16797761
-Hartree energ DENC = -2770.81307788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01026184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01544836
eigenvalues EBANDS = -733.48450694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37907902 eV
energy without entropy = -95.39452738 energy(sigma->0) = -95.38422847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4622598E+01 (-0.4611486E+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 = 976.16797761
-Hartree energ DENC = -2770.81307788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01026184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01823083
eigenvalues EBANDS = -738.10988789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00167750 eV
energy without entropy = -100.01990833 energy(sigma->0) = -100.00775445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9406572E-01 (-0.9401476E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6664007 magnetization
Broyden mixing:
rms(total) = 0.22140E+01 rms(broyden)= 0.22130E+01
rms(prec ) = 0.27221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2770.81307788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01026184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01798489
eigenvalues EBANDS = -738.20370767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09574323 eV
energy without entropy = -100.11372811 energy(sigma->0) = -100.10173819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8531934E+01 (-0.3081058E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1079283 magnetization
Broyden mixing:
rms(total) = 0.11637E+01 rms(broyden)= 0.11633E+01
rms(prec ) = 0.12960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2873.15402188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71037383
PAW double counting = 3096.42875367 -3034.82739041
entropy T*S EENTRO = 0.02316456
eigenvalues EBANDS = -632.54781784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56380928 eV
energy without entropy = -91.58697384 energy(sigma->0) = -91.57153080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7839035E+00 (-0.1886401E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0181867 magnetization
Broyden mixing:
rms(total) = 0.48307E+00 rms(broyden)= 0.48299E+00
rms(prec ) = 0.58924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
1.1505 1.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2899.51810340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77988873
PAW double counting = 4713.21846692 -4651.72845578
entropy T*S EENTRO = 0.02281960
eigenvalues EBANDS = -607.35765063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77990576 eV
energy without entropy = -90.80272535 energy(sigma->0) = -90.78751229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3750675E+00 (-0.5358814E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0428105 magnetization
Broyden mixing:
rms(total) = 0.16967E+00 rms(broyden)= 0.16965E+00
rms(prec ) = 0.23206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2038 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2914.21303226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96909283
PAW double counting = 5409.27478545 -5347.78321384
entropy T*S EENTRO = 0.02136379
eigenvalues EBANDS = -593.47696302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40483824 eV
energy without entropy = -90.42620203 energy(sigma->0) = -90.41195951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8995542E-01 (-0.1377558E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0453773 magnetization
Broyden mixing:
rms(total) = 0.43069E-01 rms(broyden)= 0.43046E-01
rms(prec ) = 0.87392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.3839 1.1065 1.1065 1.4992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2930.56871445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00217142
PAW double counting = 5722.14803850 -5660.71657657
entropy T*S EENTRO = 0.02197520
eigenvalues EBANDS = -578.00490573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31488282 eV
energy without entropy = -90.33685802 energy(sigma->0) = -90.32220789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8022857E-02 (-0.4693108E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0347749 magnetization
Broyden mixing:
rms(total) = 0.31797E-01 rms(broyden)= 0.31783E-01
rms(prec ) = 0.55093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
2.3011 2.3011 0.9405 1.1346 1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2939.64605822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37247549
PAW double counting = 5758.09142887 -5696.67334781
entropy T*S EENTRO = 0.02295112
eigenvalues EBANDS = -569.27743822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30685996 eV
energy without entropy = -90.32981108 energy(sigma->0) = -90.31451034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3646189E-02 (-0.7245876E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0376004 magnetization
Broyden mixing:
rms(total) = 0.12988E-01 rms(broyden)= 0.12985E-01
rms(prec ) = 0.32475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
2.6656 1.9839 1.0229 1.2065 1.2309 1.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2940.72585740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31324834
PAW double counting = 5699.72988068 -5638.27541294
entropy T*S EENTRO = 0.02310858
eigenvalues EBANDS = -568.17860221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31050615 eV
energy without entropy = -90.33361473 energy(sigma->0) = -90.31820901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2648848E-02 (-0.6070068E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0411498 magnetization
Broyden mixing:
rms(total) = 0.12346E-01 rms(broyden)= 0.12337E-01
rms(prec ) = 0.23302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
2.7560 2.5561 0.9666 1.1361 1.1361 1.1163 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2943.36626257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39228898
PAW double counting = 5701.09660801 -5639.63141101
entropy T*S EENTRO = 0.02302827
eigenvalues EBANDS = -565.63053547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31315500 eV
energy without entropy = -90.33618327 energy(sigma->0) = -90.32083109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2602524E-02 (-0.1485548E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0395324 magnetization
Broyden mixing:
rms(total) = 0.73463E-02 rms(broyden)= 0.73450E-02
rms(prec ) = 0.14731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7018
3.6294 2.5265 2.1452 0.9383 1.0869 1.0869 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2944.50754540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38932307
PAW double counting = 5684.52324854 -5623.05597416
entropy T*S EENTRO = 0.02315333
eigenvalues EBANDS = -564.49109171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31575752 eV
energy without entropy = -90.33891085 energy(sigma->0) = -90.32347530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3455096E-02 (-0.1232735E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0384317 magnetization
Broyden mixing:
rms(total) = 0.50495E-02 rms(broyden)= 0.50472E-02
rms(prec ) = 0.84164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
4.5030 2.4646 2.4646 1.1367 1.1367 1.0765 0.8942 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2946.02050506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42269439
PAW double counting = 5694.84468129 -5633.37731873
entropy T*S EENTRO = 0.02317576
eigenvalues EBANDS = -563.01506908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31921262 eV
energy without entropy = -90.34238838 energy(sigma->0) = -90.32693787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2528729E-02 (-0.3686968E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0376606 magnetization
Broyden mixing:
rms(total) = 0.38182E-02 rms(broyden)= 0.38171E-02
rms(prec ) = 0.58631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8611
5.6712 2.7421 2.3026 1.7039 1.0911 1.0911 1.0917 1.0917 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2946.47176793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43126045
PAW double counting = 5697.53721251 -5636.07255094
entropy T*S EENTRO = 0.02310964
eigenvalues EBANDS = -562.57213388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32174135 eV
energy without entropy = -90.34485099 energy(sigma->0) = -90.32944456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1619743E-02 (-0.4955597E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0391102 magnetization
Broyden mixing:
rms(total) = 0.27363E-02 rms(broyden)= 0.27334E-02
rms(prec ) = 0.39053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9085
6.2975 3.1116 2.5006 1.9175 1.0268 1.0268 1.1352 1.1352 1.0310 0.9580
0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2946.37946965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41505292
PAW double counting = 5691.99221831 -5630.52370078
entropy T*S EENTRO = 0.02303430
eigenvalues EBANDS = -562.65362500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32336109 eV
energy without entropy = -90.34639539 energy(sigma->0) = -90.33103919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7443608E-03 (-0.1029685E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0394163 magnetization
Broyden mixing:
rms(total) = 0.23466E-02 rms(broyden)= 0.23462E-02
rms(prec ) = 0.29932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8766
6.5888 3.2154 2.5089 2.0643 1.0545 1.0545 1.1356 1.1356 1.2035 0.8845
0.8845 0.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2946.40296850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41321981
PAW double counting = 5693.40234806 -5631.93337350
entropy T*S EENTRO = 0.02305952
eigenvalues EBANDS = -562.62951964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32410545 eV
energy without entropy = -90.34716497 energy(sigma->0) = -90.33179196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2138126E-03 (-0.9740384E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0389801 magnetization
Broyden mixing:
rms(total) = 0.11883E-02 rms(broyden)= 0.11866E-02
rms(prec ) = 0.15759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
6.8899 3.5580 2.5974 2.1274 1.5263 0.9902 0.9902 0.9320 0.9320 1.0689
1.0689 1.0436 1.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2946.41405361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41409697
PAW double counting = 5694.86256032 -5633.39413039
entropy T*S EENTRO = 0.02307552
eigenvalues EBANDS = -562.61899687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32431926 eV
energy without entropy = -90.34739478 energy(sigma->0) = -90.33201110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.1548018E-03 (-0.2419486E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0387496 magnetization
Broyden mixing:
rms(total) = 0.43158E-03 rms(broyden)= 0.43073E-03
rms(prec ) = 0.63988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
7.3987 3.9773 2.6345 2.4728 1.7142 0.9755 0.9755 1.0359 1.0359 1.0760
1.0760 0.9495 0.9495 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2946.42307179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41487823
PAW double counting = 5695.57802018 -5634.10985831
entropy T*S EENTRO = 0.02305070
eigenvalues EBANDS = -562.61062187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32447407 eV
energy without entropy = -90.34752476 energy(sigma->0) = -90.33215763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7779824E-04 (-0.1023025E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0387348 magnetization
Broyden mixing:
rms(total) = 0.33078E-03 rms(broyden)= 0.33068E-03
rms(prec ) = 0.43632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
7.7197 4.2947 2.6317 2.4891 1.8420 0.9746 0.9746 1.0948 1.0948 1.2869
1.1168 1.1168 0.9363 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2946.40088640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41381835
PAW double counting = 5695.35263718 -5633.88427906
entropy T*S EENTRO = 0.02305152
eigenvalues EBANDS = -562.63202226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32455187 eV
energy without entropy = -90.34760339 energy(sigma->0) = -90.33223571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2794082E-04 (-0.3957632E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0387414 magnetization
Broyden mixing:
rms(total) = 0.19671E-03 rms(broyden)= 0.19658E-03
rms(prec ) = 0.25025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9930
7.7959 4.7265 2.7412 2.7412 2.1068 1.6642 0.9830 0.9830 1.0874 1.0874
1.1046 1.1046 0.9674 0.9674 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2946.39652338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41383846
PAW double counting = 5695.15704596 -5633.68884550
entropy T*S EENTRO = 0.02305222
eigenvalues EBANDS = -562.63627636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32457981 eV
energy without entropy = -90.34763202 energy(sigma->0) = -90.33226388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1184752E-04 (-0.1990502E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0387673 magnetization
Broyden mixing:
rms(total) = 0.12810E-03 rms(broyden)= 0.12805E-03
rms(prec ) = 0.16372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9758
7.9136 4.8088 2.8852 2.4280 2.4280 1.7972 0.9808 0.9808 1.1131 1.1131
1.1588 1.1588 1.0328 1.0328 0.9315 0.9315 0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2946.39518089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41377501
PAW double counting = 5694.74478814 -5633.27667369
entropy T*S EENTRO = 0.02305350
eigenvalues EBANDS = -562.63748253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32459165 eV
energy without entropy = -90.34764515 energy(sigma->0) = -90.33227615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1606101E-05 (-0.5738355E-07)
number of electron 49.9999974 magnetization
augmentation part 2.0387673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.16797761
-Hartree energ DENC = -2946.39788431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41388221
PAW double counting = 5694.64597632 -5633.17787501
entropy T*S EENTRO = 0.02305272
eigenvalues EBANDS = -562.63487399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32459326 eV
energy without entropy = -90.34764598 energy(sigma->0) = -90.33227750
--------------------------------------------------------------------------------------------------------
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 -79.7138 2 -79.7287 3 -79.5668 4 -79.4992 5 -93.1280
6 -93.1805 7 -92.8605 8 -92.9301 9 -39.6737 10 -39.6164
11 -39.6702 12 -39.6850 13 -39.4093 14 -39.5348 15 -40.0485
16 -39.9347 17 -39.8443 18 -43.7994
E-fermi : -5.7398 XC(G=0): -2.6297 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1900 2.00000
2 -23.9612 2.00000
3 -23.6353 2.00000
4 -23.3158 2.00000
5 -14.0436 2.00000
6 -13.4324 2.00000
7 -12.5050 2.00000
8 -11.4645 2.00000
9 -10.5992 2.00000
10 -9.7890 2.00000
11 -9.6720 2.00000
12 -9.2529 2.00000
13 -8.8206 2.00000
14 -8.7964 2.00000
15 -8.4615 2.00000
16 -7.9637 2.00000
17 -7.9436 2.00000
18 -7.7378 2.00000
19 -7.1946 2.00000
20 -6.9568 2.00000
21 -6.6553 2.00000
22 -6.6189 2.00000
23 -6.3534 2.00013
24 -6.0508 2.05028
25 -5.8886 1.94882
26 -0.1115 0.00000
27 0.0679 0.00000
28 0.4055 0.00000
29 0.6375 0.00000
30 0.8012 0.00000
31 1.3385 0.00000
32 1.3782 0.00000
33 1.4971 0.00000
34 1.5427 0.00000
35 1.7762 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1905 2.00000
2 -23.9616 2.00000
3 -23.6359 2.00000
4 -23.3163 2.00000
5 -14.0438 2.00000
6 -13.4327 2.00000
7 -12.5056 2.00000
8 -11.4645 2.00000
9 -10.5998 2.00000
10 -9.7889 2.00000
11 -9.6712 2.00000
12 -9.2544 2.00000
13 -8.8209 2.00000
14 -8.7990 2.00000
15 -8.4615 2.00000
16 -7.9641 2.00000
17 -7.9437 2.00000
18 -7.7367 2.00000
19 -7.1961 2.00000
20 -6.9586 2.00000
21 -6.6548 2.00000
22 -6.6229 2.00000
23 -6.3544 2.00012
24 -6.0500 2.05066
25 -5.8923 1.95974
26 -0.0505 0.00000
27 0.2926 0.00000
28 0.3989 0.00000
29 0.5984 0.00000
30 0.8654 0.00000
31 0.9438 0.00000
32 1.2526 0.00000
33 1.4317 0.00000
34 1.5241 0.00000
35 1.6694 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1905 2.00000
2 -23.9617 2.00000
3 -23.6358 2.00000
4 -23.3163 2.00000
5 -14.0432 2.00000
6 -13.4328 2.00000
7 -12.5071 2.00000
8 -11.4653 2.00000
9 -10.5950 2.00000
10 -9.7870 2.00000
11 -9.6803 2.00000
12 -9.2526 2.00000
13 -8.8202 2.00000
14 -8.7939 2.00000
15 -8.4652 2.00000
16 -7.9700 2.00000
17 -7.9404 2.00000
18 -7.7393 2.00000
19 -7.1945 2.00000
20 -6.9546 2.00000
21 -6.6588 2.00000
22 -6.6164 2.00000
23 -6.3560 2.00012
24 -6.0507 2.05033
25 -5.8858 1.93988
26 -0.0602 0.00000
27 0.1228 0.00000
28 0.5540 0.00000
29 0.5896 0.00000
30 0.6844 0.00000
31 1.0321 0.00000
32 1.3395 0.00000
33 1.4120 0.00000
34 1.5323 0.00000
35 1.7388 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1904 2.00000
2 -23.9617 2.00000
3 -23.6359 2.00000
4 -23.3162 2.00000
5 -14.0438 2.00000
6 -13.4326 2.00000
7 -12.5054 2.00000
8 -11.4651 2.00000
9 -10.5995 2.00000
10 -9.7897 2.00000
11 -9.6723 2.00000
12 -9.2533 2.00000
13 -8.8210 2.00000
14 -8.7969 2.00000
15 -8.4624 2.00000
16 -7.9641 2.00000
17 -7.9442 2.00000
18 -7.7384 2.00000
19 -7.1946 2.00000
20 -6.9580 2.00000
21 -6.6561 2.00000
22 -6.6194 2.00000
23 -6.3547 2.00012
24 -6.0512 2.05011
25 -5.8895 1.95144
26 -0.1094 0.00000
27 0.1199 0.00000
28 0.5577 0.00000
29 0.6355 0.00000
30 0.7452 0.00000
31 1.0550 0.00000
32 1.3101 0.00000
33 1.4925 0.00000
34 1.6338 0.00000
35 1.6663 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1904 2.00000
2 -23.9617 2.00000
3 -23.6359 2.00000
4 -23.3162 2.00000
5 -14.0431 2.00000
6 -13.4328 2.00000
7 -12.5073 2.00000
8 -11.4646 2.00000
9 -10.5951 2.00000
10 -9.7864 2.00000
11 -9.6791 2.00000
12 -9.2538 2.00000
13 -8.8201 2.00000
14 -8.7960 2.00000
15 -8.4646 2.00000
16 -7.9705 2.00000
17 -7.9390 2.00000
18 -7.7376 2.00000
19 -7.1955 2.00000
20 -6.9556 2.00000
21 -6.6577 2.00000
22 -6.6194 2.00000
23 -6.3566 2.00012
24 -6.0491 2.05108
25 -5.8882 1.94754
26 0.0160 0.00000
27 0.3203 0.00000
28 0.4468 0.00000
29 0.6754 0.00000
30 0.7386 0.00000
31 0.9495 0.00000
32 1.2414 0.00000
33 1.2863 0.00000
34 1.4374 0.00000
35 1.5051 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1905 2.00000
2 -23.9617 2.00000
3 -23.6358 2.00000
4 -23.3162 2.00000
5 -14.0431 2.00000
6 -13.4328 2.00000
7 -12.5071 2.00000
8 -11.4651 2.00000
9 -10.5949 2.00000
10 -9.7872 2.00000
11 -9.6802 2.00000
12 -9.2527 2.00000
13 -8.8202 2.00000
14 -8.7939 2.00000
15 -8.4655 2.00000
16 -7.9699 2.00000
17 -7.9402 2.00000
18 -7.7392 2.00000
19 -7.1938 2.00000
20 -6.9549 2.00000
21 -6.6590 2.00000
22 -6.6163 2.00000
23 -6.3565 2.00012
24 -6.0504 2.05049
25 -5.8857 1.93945
26 -0.0542 0.00000
27 0.1358 0.00000
28 0.5639 0.00000
29 0.7060 0.00000
30 0.8340 0.00000
31 1.0288 0.00000
32 1.1458 0.00000
33 1.3079 0.00000
34 1.4540 0.00000
35 1.5446 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1904 2.00000
2 -23.9616 2.00000
3 -23.6359 2.00000
4 -23.3162 2.00000
5 -14.0439 2.00000
6 -13.4327 2.00000
7 -12.5057 2.00000
8 -11.4645 2.00000
9 -10.5995 2.00000
10 -9.7891 2.00000
11 -9.6712 2.00000
12 -9.2545 2.00000
13 -8.8209 2.00000
14 -8.7990 2.00000
15 -8.4617 2.00000
16 -7.9639 2.00000
17 -7.9436 2.00000
18 -7.7365 2.00000
19 -7.1953 2.00000
20 -6.9590 2.00000
21 -6.6548 2.00000
22 -6.6228 2.00000
23 -6.3549 2.00012
24 -6.0493 2.05098
25 -5.8923 1.95974
26 -0.0479 0.00000
27 0.3032 0.00000
28 0.4966 0.00000
29 0.6869 0.00000
30 0.8640 0.00000
31 0.9858 0.00000
32 1.1083 0.00000
33 1.3160 0.00000
34 1.5111 0.00000
35 1.5811 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1900 2.00000
2 -23.9613 2.00000
3 -23.6355 2.00000
4 -23.3158 2.00000
5 -14.0430 2.00000
6 -13.4327 2.00000
7 -12.5071 2.00000
8 -11.4642 2.00000
9 -10.5947 2.00000
10 -9.7864 2.00000
11 -9.6787 2.00000
12 -9.2535 2.00000
13 -8.8197 2.00000
14 -8.7958 2.00000
15 -8.4643 2.00000
16 -7.9701 2.00000
17 -7.9384 2.00000
18 -7.7370 2.00000
19 -7.1942 2.00000
20 -6.9551 2.00000
21 -6.6572 2.00000
22 -6.6186 2.00000
23 -6.3566 2.00012
24 -6.0479 2.05164
25 -5.8880 1.94686
26 0.0270 0.00000
27 0.2974 0.00000
28 0.4695 0.00000
29 0.7319 0.00000
30 0.9718 0.00000
31 1.0073 0.00000
32 1.1296 0.00000
33 1.2076 0.00000
34 1.3239 0.00000
35 1.5970 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
13.683 -16.765 -0.043 -0.026 0.007 0.053 0.033 -0.009
-16.765 20.573 0.054 0.033 -0.009 -0.068 -0.042 0.011
-0.043 0.054 -10.266 0.010 -0.050 12.683 -0.013 0.067
-0.026 0.033 0.010 -10.246 0.048 -0.013 12.656 -0.064
0.007 -0.009 -0.050 0.048 -10.352 0.067 -0.064 12.798
0.053 -0.068 12.683 -0.013 0.067 -15.589 0.017 -0.091
0.033 -0.042 -0.013 12.656 -0.064 0.017 -15.553 0.086
-0.009 0.011 0.067 -0.064 12.798 -0.091 0.086 -15.744
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.150 0.089 -0.027 0.061 0.036 -0.011
0.572 0.140 0.139 0.084 -0.023 0.028 0.017 -0.005
0.150 0.139 2.289 -0.024 0.102 0.295 -0.014 0.070
0.089 0.084 -0.024 2.266 -0.092 -0.014 0.271 -0.065
-0.027 -0.023 0.102 -0.092 2.460 0.070 -0.065 0.413
0.061 0.028 0.295 -0.014 0.070 0.043 -0.005 0.020
0.036 0.017 -0.014 0.271 -0.065 -0.005 0.037 -0.018
-0.011 -0.005 0.070 -0.065 0.413 0.020 -0.018 0.077
------------------------ 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 491.91675 1105.33347 -621.08432 -34.99556 -107.75417 -449.19243
Hartree 1195.90871 1497.85981 252.62854 -44.04492 -63.00211 -315.45291
E(xc) -204.17997 -203.32886 -204.50425 0.11353 -0.11142 -0.30944
Local -2272.96629 -3148.34700 -227.21168 86.92928 163.68623 752.70331
n-local 16.76463 15.73535 17.15658 0.72076 -1.43606 -0.12709
augment 7.56365 6.10734 7.98890 -0.62527 0.56574 0.48975
Kinetic 754.50733 716.02399 764.34158 -8.08270 8.22765 11.57494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9521360 -3.0828556 -3.1516055 0.0151106 0.1758625 -0.3138567
in kB -4.7298454 -4.9392813 -5.0494309 0.0242099 0.2817629 -0.5028541
external PRESSURE = -4.9061859 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
-----------------------------------------------------------------------------------------------
-.552E+02 0.186E+03 0.824E+02 0.581E+02 -.203E+03 -.930E+02 -.279E+01 0.174E+02 0.107E+02 -.746E-04 -.337E-04 0.179E-03
-.829E+02 -.698E+02 -.840E+01 0.715E+02 0.690E+02 0.242E+02 0.115E+02 0.688E+00 -.159E+02 0.122E-03 0.288E-04 0.133E-03
0.847E+02 0.681E+02 -.146E+03 -.858E+02 -.716E+02 0.158E+03 0.111E+01 0.336E+01 -.119E+02 -.110E-04 -.232E-03 0.234E-03
0.166E+03 -.967E+02 0.101E+03 -.197E+03 0.808E+02 -.117E+03 0.318E+02 0.160E+02 0.156E+02 0.737E-04 -.102E-03 0.294E-03
0.903E+02 0.158E+03 -.881E+01 -.925E+02 -.160E+03 0.854E+01 0.203E+01 0.232E+01 0.264E+00 -.290E-03 -.117E-03 0.296E-03
-.165E+03 0.615E+02 0.536E+02 0.168E+03 -.618E+02 -.547E+02 -.317E+01 0.413E+00 0.993E+00 0.161E-03 0.557E-03 0.960E-04
0.506E+02 -.779E+02 -.149E+03 -.510E+02 0.810E+02 0.151E+03 0.271E+00 -.322E+01 -.245E+01 0.624E-04 -.822E-04 0.241E-03
-.518E+02 -.146E+03 0.625E+02 0.521E+02 0.148E+03 -.634E+02 -.141E+00 -.277E+01 0.112E+01 -.454E-04 -.327E-03 0.173E-03
0.459E+01 0.410E+02 -.316E+02 -.439E+01 -.432E+02 0.336E+02 -.237E+00 0.232E+01 -.209E+01 -.178E-04 -.148E-04 0.301E-04
0.379E+02 0.237E+02 0.312E+02 -.400E+02 -.242E+02 -.333E+02 0.218E+01 0.514E+00 0.219E+01 0.315E-04 -.718E-05 0.455E-04
-.268E+02 0.109E+02 0.469E+02 0.277E+02 -.112E+02 -.497E+02 -.966E+00 0.213E+00 0.297E+01 0.630E-05 0.103E-04 -.731E-05
-.433E+02 0.153E+02 -.245E+02 0.455E+02 -.160E+02 0.265E+02 -.228E+01 0.591E+00 -.209E+01 -.810E-05 0.422E-04 0.799E-05
0.374E+02 -.792E+01 -.392E+02 -.400E+02 0.799E+01 0.412E+02 0.254E+01 -.238E-01 -.197E+01 0.933E-05 -.721E-05 0.370E-04
-.215E+02 -.296E+02 -.396E+02 0.240E+02 0.311E+02 0.409E+02 -.250E+01 -.154E+01 -.115E+01 0.926E-06 0.128E-04 0.359E-04
0.497E+01 -.385E+02 -.145E+02 -.683E+01 0.403E+02 0.163E+02 0.187E+01 -.149E+01 -.193E+01 0.126E-04 0.185E-04 0.156E-04
0.204E+01 -.178E+02 0.444E+02 -.297E+01 0.181E+02 -.475E+02 0.831E+00 -.334E+00 0.302E+01 -.582E-05 0.144E-04 -.105E-04
-.369E+02 -.249E+02 0.239E+01 0.398E+02 0.260E+02 -.205E+01 -.290E+01 -.107E+01 -.287E+00 -.458E-04 -.233E-04 0.666E-05
-.294E+02 -.830E+02 0.373E+02 0.339E+02 0.891E+02 -.400E+02 -.462E+01 -.623E+01 0.261E+01 0.801E-04 0.727E-04 0.625E-05
-----------------------------------------------------------------------------------------------
-.345E+02 -.272E+02 0.318E+00 -.711E-14 0.568E-13 -.782E-13 0.345E+02 0.272E+02 -.320E+00 0.612E-04 -.189E-03 0.182E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73155 2.38861 4.87066 0.083633 0.051181 0.043862
5.47989 4.96780 4.91140 0.097616 -0.058517 -0.142465
2.88772 3.63100 6.43897 0.049326 -0.126339 0.036339
2.06491 5.91440 5.21231 0.027716 0.120193 -0.015965
3.28250 2.25865 5.64229 -0.125170 0.102485 -0.002176
5.98830 3.42079 4.65339 0.055437 0.162543 -0.105051
2.51167 5.21680 6.64673 -0.083636 -0.161394 0.000989
5.57108 6.52727 4.38293 0.192427 -0.133474 0.208789
3.39263 1.14555 6.63684 -0.040342 0.113144 -0.101246
2.24469 1.99694 4.59860 0.067201 -0.069096 0.089304
6.45535 3.31523 3.23694 0.002191 -0.108695 0.116778
7.06920 3.12977 5.64316 -0.085042 -0.058482 -0.095838
1.34269 5.23181 7.55823 -0.028164 0.042008 0.041203
3.68603 5.94919 7.19154 0.008928 -0.031536 0.100834
4.62735 7.25567 5.27682 0.009885 0.252717 -0.086382
5.16731 6.67816 2.96131 -0.102586 -0.053644 -0.110176
6.96517 7.04722 4.52554 -0.079597 0.041316 0.058642
2.63283 6.65030 4.92293 -0.049823 -0.084410 -0.037440
-----------------------------------------------------------------------------------
total drift: 0.012984 -0.001874 0.000111
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3245932595 eV
energy without entropy= -90.3476459836 energy(sigma->0) = -90.33227750
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.971 0.005 4.211
3 1.232 2.984 0.004 4.220
4 1.246 2.942 0.011 4.199
5 0.670 0.950 0.307 1.928
6 0.671 0.953 0.304 1.928
7 0.674 0.962 0.300 1.936
8 0.688 0.981 0.204 1.873
9 0.151 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.810
User time (sec): 160.926
System time (sec): 0.884
Elapsed time (sec): 161.968
Maximum memory used (kb): 889528.
Average memory used (kb): N/A
Minor page faults: 149636
Major page faults: 0
Voluntary context switches: 3123