./iterations/neb0_image02_iter295_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 10:16:15
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 0.454 0.268 0.482- 6 1.63 5 1.64
2 0.541 0.493 0.366- 6 1.64 8 1.64
3 0.311 0.360 0.694- 7 1.64 5 1.64
4 0.252 0.613 0.611- 18 0.97 7 1.65
5 0.325 0.242 0.580- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.585 0.348 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.241 0.502 0.734- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.565 0.656 0.357- 16 1.49 15 1.50 17 1.50 2 1.64
9 0.347 0.114 0.651- 5 1.48
10 0.204 0.238 0.496- 5 1.48
11 0.645 0.267 0.319- 6 1.48
12 0.681 0.371 0.539- 6 1.49
13 0.096 0.483 0.756- 7 1.48
14 0.311 0.551 0.856- 7 1.49
15 0.436 0.720 0.318- 8 1.50
16 0.671 0.689 0.258- 8 1.49
17 0.605 0.708 0.493- 8 1.50
18 0.340 0.650 0.595- 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)
0.453572000 0.268248410 0.482277720
0.541154520 0.493346490 0.365508140
0.310528080 0.359605450 0.693907340
0.252346150 0.612977420 0.611340920
0.325208640 0.241843310 0.580460440
0.584894120 0.347958380 0.427708550
0.240763580 0.502341610 0.733661340
0.565410920 0.655751990 0.357278550
0.347200650 0.113553040 0.650503150
0.203591060 0.238479350 0.495590300
0.645073350 0.267033710 0.319083390
0.681030660 0.370772080 0.539274110
0.095629300 0.483247560 0.756189620
0.310771150 0.551049610 0.855595940
0.436386730 0.720055780 0.317548750
0.671348300 0.689023020 0.257743050
0.604797730 0.707594980 0.492638400
0.340379600 0.649636090 0.594747880
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)
0.45357200 0.26824841 0.48227772
0.54115452 0.49334649 0.36550814
0.31052808 0.35960545 0.69390734
0.25234615 0.61297742 0.61134092
0.32520864 0.24184331 0.58046044
0.58489412 0.34795838 0.42770855
0.24076358 0.50234161 0.73366134
0.56541092 0.65575199 0.35727855
0.34720065 0.11355304 0.65050315
0.20359106 0.23847935 0.49559030
0.64507335 0.26703371 0.31908339
0.68103066 0.37077208 0.53927411
0.09562930 0.48324756 0.75618962
0.31077115 0.55104961 0.85559594
0.43638673 0.72005578 0.31754875
0.67134830 0.68902302 0.25774305
0.60479773 0.70759498 0.49263840
0.34037960 0.64963609 0.59474788
position of ions in cartesian coordinates (Angst):
4.53572000 2.68248410 4.82277720
5.41154520 4.93346490 3.65508140
3.10528080 3.59605450 6.93907340
2.52346150 6.12977420 6.11340920
3.25208640 2.41843310 5.80460440
5.84894120 3.47958380 4.27708550
2.40763580 5.02341610 7.33661340
5.65410920 6.55751990 3.57278550
3.47200650 1.13553040 6.50503150
2.03591060 2.38479350 4.95590300
6.45073350 2.67033710 3.19083390
6.81030660 3.70772080 5.39274110
0.95629300 4.83247560 7.56189620
3.10771150 5.51049610 8.55595940
4.36386730 7.20055780 3.17548750
6.71348300 6.89023020 2.57743050
6.04797730 7.07594980 4.92638400
3.40379600 6.49636090 5.94747880
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4066 (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) : 0.3663053E+03 (-0.1430416E+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 = 830.14055121
-Hartree energ DENC = -2623.43307773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85910485
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01339533
eigenvalues EBANDS = -272.97270732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.30529367 eV
energy without entropy = 366.31868900 energy(sigma->0) = 366.30975878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3647200E+03 (-0.3528624E+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 = 830.14055121
-Hartree energ DENC = -2623.43307773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85910485
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145169
eigenvalues EBANDS = -637.70752426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.58532376 eV
energy without entropy = 1.58387207 energy(sigma->0) = 1.58483986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9715490E+02 (-0.9682067E+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 = 830.14055121
-Hartree energ DENC = -2623.43307773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85910485
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02435216
eigenvalues EBANDS = -734.88532336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56957488 eV
energy without entropy = -95.59392704 energy(sigma->0) = -95.57769226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4724083E+01 (-0.4712993E+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 = 830.14055121
-Hartree energ DENC = -2623.43307773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85910485
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03074187
eigenvalues EBANDS = -739.61579584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29365764 eV
energy without entropy = -100.32439951 energy(sigma->0) = -100.30390493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9376256E-01 (-0.9372463E-01)
number of electron 50.0000017 magnetization
augmentation part 2.6745085 magnetization
Broyden mixing:
rms(total) = 0.22325E+01 rms(broyden)= 0.22315E+01
rms(prec ) = 0.27433E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2623.43307773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85910485
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03043587
eigenvalues EBANDS = -739.70925239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38742020 eV
energy without entropy = -100.41785607 energy(sigma->0) = -100.39756549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8706265E+01 (-0.3087434E+01)
number of electron 50.0000016 magnetization
augmentation part 2.1139626 magnetization
Broyden mixing:
rms(total) = 0.11764E+01 rms(broyden)= 0.11760E+01
rms(prec ) = 0.13094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
1.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2726.78322060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66022232
PAW double counting = 3119.29615059 -3057.71968079
entropy T*S EENTRO = 0.03142340
eigenvalues EBANDS = -632.94175216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68115485 eV
energy without entropy = -91.71257825 energy(sigma->0) = -91.69162931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8339889E+00 (-0.1820503E+00)
number of electron 50.0000015 magnetization
augmentation part 2.0250872 magnetization
Broyden mixing:
rms(total) = 0.48461E+00 rms(broyden)= 0.48454E+00
rms(prec ) = 0.58963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1389 1.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2753.48678582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79561594
PAW double counting = 4776.95743226 -4715.49997712
entropy T*S EENTRO = 0.03048529
eigenvalues EBANDS = -607.41963885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84716591 eV
energy without entropy = -90.87765119 energy(sigma->0) = -90.85732767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3779611E+00 (-0.5449293E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0465425 magnetization
Broyden mixing:
rms(total) = 0.16973E+00 rms(broyden)= 0.16972E+00
rms(prec ) = 0.22875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.1885 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2768.36655481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03874678
PAW double counting = 5500.12647886 -5438.67161067
entropy T*S EENTRO = 0.02614855
eigenvalues EBANDS = -593.39811593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46920481 eV
energy without entropy = -90.49535336 energy(sigma->0) = -90.47792099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8248073E-01 (-0.1296603E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0512965 magnetization
Broyden mixing:
rms(total) = 0.42830E-01 rms(broyden)= 0.42806E-01
rms(prec ) = 0.83240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.3673 1.1271 1.1271 1.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2783.80069808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05012669
PAW double counting = 5804.04920117 -5742.64557787
entropy T*S EENTRO = 0.02474821
eigenvalues EBANDS = -578.84022660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38672408 eV
energy without entropy = -90.41147229 energy(sigma->0) = -90.39497348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3819220E-02 (-0.4251241E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0417663 magnetization
Broyden mixing:
rms(total) = 0.32290E-01 rms(broyden)= 0.32275E-01
rms(prec ) = 0.55788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
2.0959 2.0959 0.9423 1.1512 1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2791.20790323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38106605
PAW double counting = 5843.75408656 -5782.36621312
entropy T*S EENTRO = 0.02418092
eigenvalues EBANDS = -571.74382445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38290486 eV
energy without entropy = -90.40708578 energy(sigma->0) = -90.39096517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4528710E-02 (-0.9688697E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0469354 magnetization
Broyden mixing:
rms(total) = 0.12645E-01 rms(broyden)= 0.12633E-01
rms(prec ) = 0.32899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
2.6302 2.0960 1.0604 1.0604 1.1066 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2792.32200053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33359517
PAW double counting = 5793.15301644 -5731.73038892
entropy T*S EENTRO = 0.02431444
eigenvalues EBANDS = -570.62167256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38743357 eV
energy without entropy = -90.41174801 energy(sigma->0) = -90.39553838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1903379E-02 (-0.4897192E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0455544 magnetization
Broyden mixing:
rms(total) = 0.11312E-01 rms(broyden)= 0.11309E-01
rms(prec ) = 0.23076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.6326 2.6326 0.9345 1.1608 1.1608 1.0458 1.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2795.35450868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44910084
PAW double counting = 5805.49818419 -5744.07566972
entropy T*S EENTRO = 0.02398047
eigenvalues EBANDS = -567.70612644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38933695 eV
energy without entropy = -90.41331742 energy(sigma->0) = -90.39733044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3417999E-02 (-0.2507077E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0458916 magnetization
Broyden mixing:
rms(total) = 0.85273E-02 rms(broyden)= 0.85228E-02
rms(prec ) = 0.15180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
3.0432 2.5260 1.9083 0.9137 1.1166 1.1166 1.0253 1.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2796.40202329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43661650
PAW double counting = 5783.38348856 -5721.94969812
entropy T*S EENTRO = 0.02358359
eigenvalues EBANDS = -566.66042458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39275495 eV
energy without entropy = -90.41633854 energy(sigma->0) = -90.40061614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2806324E-02 (-0.9597226E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0447910 magnetization
Broyden mixing:
rms(total) = 0.62250E-02 rms(broyden)= 0.62239E-02
rms(prec ) = 0.97786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
4.2331 2.6199 2.1344 1.1618 1.1618 0.9412 1.0572 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2797.68057067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47374954
PAW double counting = 5792.09673363 -5730.66244827
entropy T*S EENTRO = 0.02349901
eigenvalues EBANDS = -565.42222692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39556127 eV
energy without entropy = -90.41906028 energy(sigma->0) = -90.40339428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1679168E-02 (-0.4035322E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0442749 magnetization
Broyden mixing:
rms(total) = 0.24364E-02 rms(broyden)= 0.24340E-02
rms(prec ) = 0.47821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8180
5.3487 2.7200 2.2957 1.6145 1.0405 1.0405 1.1183 1.1183 0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2798.18798323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47924915
PAW double counting = 5789.18913059 -5727.75497105
entropy T*S EENTRO = 0.02350619
eigenvalues EBANDS = -564.92187450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39724044 eV
energy without entropy = -90.42074664 energy(sigma->0) = -90.40507584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1717723E-02 (-0.4404274E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0449269 magnetization
Broyden mixing:
rms(total) = 0.34026E-02 rms(broyden)= 0.34005E-02
rms(prec ) = 0.46502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7970
5.6454 2.7514 2.5573 1.5000 1.0401 1.0401 1.0968 1.0968 1.0795 1.0795
0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2798.26302087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47373608
PAW double counting = 5789.16624442 -5727.73136479
entropy T*S EENTRO = 0.02358872
eigenvalues EBANDS = -564.84384414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39895817 eV
energy without entropy = -90.42254689 energy(sigma->0) = -90.40682107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4392436E-03 (-0.1090170E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0447127 magnetization
Broyden mixing:
rms(total) = 0.20306E-02 rms(broyden)= 0.20300E-02
rms(prec ) = 0.27216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7250
5.8846 2.8002 2.3813 1.6714 1.0505 1.0505 1.1144 1.1144 0.9453 0.9453
0.8712 0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2798.31561338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47489863
PAW double counting = 5790.61796117 -5729.18422969
entropy T*S EENTRO = 0.02357811
eigenvalues EBANDS = -564.79169465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39939741 eV
energy without entropy = -90.42297552 energy(sigma->0) = -90.40725678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1170500E-03 (-0.5211454E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0446985 magnetization
Broyden mixing:
rms(total) = 0.11269E-02 rms(broyden)= 0.11261E-02
rms(prec ) = 0.17370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8025
6.4608 3.0902 2.5661 1.9779 1.1295 1.1295 1.0729 0.9781 0.9267 1.0306
1.0306 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2798.27776298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47218597
PAW double counting = 5789.89269727 -5728.45874068
entropy T*S EENTRO = 0.02354818
eigenvalues EBANDS = -564.82714463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39951446 eV
energy without entropy = -90.42306264 energy(sigma->0) = -90.40736385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.2931057E-03 (-0.4244463E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0447082 magnetization
Broyden mixing:
rms(total) = 0.55682E-03 rms(broyden)= 0.55606E-03
rms(prec ) = 0.79815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8578
6.9818 3.7217 2.5766 2.2519 1.4454 1.0200 1.0200 1.1277 1.1277 1.0013
1.0013 0.9912 0.9208 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2798.27427318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47046211
PAW double counting = 5790.00105315 -5728.56710674
entropy T*S EENTRO = 0.02351352
eigenvalues EBANDS = -564.82915883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39980756 eV
energy without entropy = -90.42332108 energy(sigma->0) = -90.40764540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9241731E-04 (-0.9740213E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0447102 magnetization
Broyden mixing:
rms(total) = 0.46620E-03 rms(broyden)= 0.46611E-03
rms(prec ) = 0.62854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
7.3168 4.0507 2.6335 2.3686 1.6463 0.9931 0.9931 1.0587 1.0587 1.1399
1.1399 0.9995 0.9995 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2798.25918043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46949200
PAW double counting = 5789.89152552 -5728.45753846
entropy T*S EENTRO = 0.02351592
eigenvalues EBANDS = -564.84341692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39989998 eV
energy without entropy = -90.42341590 energy(sigma->0) = -90.40773862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.4919616E-04 (-0.5786642E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0446990 magnetization
Broyden mixing:
rms(total) = 0.19521E-03 rms(broyden)= 0.19512E-03
rms(prec ) = 0.27685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9255
7.5485 4.4693 2.6603 2.2212 2.2212 1.0259 1.0259 1.4367 1.0364 1.0364
1.1065 1.1065 1.0655 1.0655 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2798.25027289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46950154
PAW double counting = 5789.98556931 -5728.55165482
entropy T*S EENTRO = 0.02352495
eigenvalues EBANDS = -564.85231967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39994918 eV
energy without entropy = -90.42347413 energy(sigma->0) = -90.40779083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2347837E-04 (-0.8304791E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0446659 magnetization
Broyden mixing:
rms(total) = 0.48248E-03 rms(broyden)= 0.48227E-03
rms(prec ) = 0.59987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
7.6710 4.5964 2.7623 2.4736 1.9707 1.0347 1.0347 1.0729 1.0729 1.3618
1.3618 1.1197 1.1197 1.0111 1.0111 0.9442 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2798.25157117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46987362
PAW double counting = 5789.98252634 -5728.54866322
entropy T*S EENTRO = 0.02353093
eigenvalues EBANDS = -564.85137156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39997266 eV
energy without entropy = -90.42350359 energy(sigma->0) = -90.40781630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3254579E-05 (-0.1778078E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0446659 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.14055121
-Hartree energ DENC = -2798.25075014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46966639
PAW double counting = 5789.76424556 -5728.33022590
entropy T*S EENTRO = 0.02352059
eigenvalues EBANDS = -564.85213482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39997591 eV
energy without entropy = -90.42349650 energy(sigma->0) = -90.40781611
--------------------------------------------------------------------------------------------------------
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 -79.7781 2 -79.7339 3 -79.6661 4 -79.6044 5 -93.1322
6 -93.1454 7 -92.9006 8 -92.8681 9 -39.7385 10 -39.6925
11 -39.6685 12 -39.6881 13 -39.5784 14 -39.5121 15 -39.7630
16 -39.8466 17 -39.8174 18 -43.9848
E-fermi : -5.8508 XC(G=0): -2.6769 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2583 2.00000
2 -24.0553 2.00000
3 -23.7051 2.00000
4 -23.4041 2.00000
5 -14.1884 2.00000
6 -13.3838 2.00000
7 -12.6198 2.00000
8 -11.6404 2.00000
9 -10.5771 2.00000
10 -9.7460 2.00000
11 -9.5110 2.00000
12 -9.2831 2.00000
13 -9.0398 2.00000
14 -8.6925 2.00000
15 -8.4730 2.00000
16 -8.2148 2.00000
17 -8.0217 2.00000
18 -7.7286 2.00000
19 -7.1644 2.00000
20 -6.8655 2.00000
21 -6.7695 2.00000
22 -6.5451 2.00001
23 -6.3585 2.00195
24 -6.1672 2.04779
25 -5.9982 1.94441
26 -0.1245 0.00000
27 0.0909 0.00000
28 0.5184 0.00000
29 0.6064 0.00000
30 0.7057 0.00000
31 1.0844 0.00000
32 1.4107 0.00000
33 1.4759 0.00000
34 1.5809 0.00000
35 1.7350 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2588 2.00000
2 -24.0558 2.00000
3 -23.7056 2.00000
4 -23.4046 2.00000
5 -14.1887 2.00000
6 -13.3841 2.00000
7 -12.6203 2.00000
8 -11.6407 2.00000
9 -10.5768 2.00000
10 -9.7458 2.00000
11 -9.5137 2.00000
12 -9.2834 2.00000
13 -9.0394 2.00000
14 -8.6929 2.00000
15 -8.4730 2.00000
16 -8.2145 2.00000
17 -8.0228 2.00000
18 -7.7296 2.00000
19 -7.1671 2.00000
20 -6.8670 2.00000
21 -6.7696 2.00000
22 -6.5461 2.00001
23 -6.3606 2.00185
24 -6.1609 2.05072
25 -6.0049 1.96439
26 -0.0886 0.00000
27 0.1727 0.00000
28 0.5564 0.00000
29 0.6214 0.00000
30 0.7537 0.00000
31 0.8761 0.00000
32 1.2632 0.00000
33 1.4358 0.00000
34 1.6183 0.00000
35 1.7190 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2587 2.00000
2 -24.0558 2.00000
3 -23.7057 2.00000
4 -23.4045 2.00000
5 -14.1885 2.00000
6 -13.3840 2.00000
7 -12.6209 2.00000
8 -11.6409 2.00000
9 -10.5748 2.00000
10 -9.7485 2.00000
11 -9.5115 2.00000
12 -9.2840 2.00000
13 -9.0397 2.00000
14 -8.6916 2.00000
15 -8.4741 2.00000
16 -8.2170 2.00000
17 -8.0250 2.00000
18 -7.7274 2.00000
19 -7.1644 2.00000
20 -6.8682 2.00000
21 -6.7724 2.00000
22 -6.5475 2.00001
23 -6.3551 2.00210
24 -6.1682 2.04731
25 -5.9950 1.93390
26 -0.1121 0.00000
27 0.1933 0.00000
28 0.5058 0.00000
29 0.6017 0.00000
30 0.8601 0.00000
31 0.9896 0.00000
32 1.0403 0.00000
33 1.4284 0.00000
34 1.5515 0.00000
35 1.6990 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2588 2.00000
2 -24.0558 2.00000
3 -23.7056 2.00000
4 -23.4046 2.00000
5 -14.1887 2.00000
6 -13.3839 2.00000
7 -12.6204 2.00000
8 -11.6409 2.00000
9 -10.5771 2.00000
10 -9.7467 2.00000
11 -9.5117 2.00000
12 -9.2846 2.00000
13 -9.0389 2.00000
14 -8.6923 2.00000
15 -8.4736 2.00000
16 -8.2161 2.00000
17 -8.0228 2.00000
18 -7.7289 2.00000
19 -7.1659 2.00000
20 -6.8649 2.00000
21 -6.7702 2.00000
22 -6.5457 2.00001
23 -6.3599 2.00188
24 -6.1682 2.04732
25 -5.9987 1.94602
26 -0.0934 0.00000
27 0.1708 0.00000
28 0.5070 0.00000
29 0.5853 0.00000
30 0.7610 0.00000
31 1.0184 0.00000
32 1.1676 0.00000
33 1.4289 0.00000
34 1.5499 0.00000
35 1.6659 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2587 2.00000
2 -24.0559 2.00000
3 -23.7055 2.00000
4 -23.4045 2.00000
5 -14.1884 2.00000
6 -13.3840 2.00000
7 -12.6211 2.00000
8 -11.6408 2.00000
9 -10.5742 2.00000
10 -9.7477 2.00000
11 -9.5139 2.00000
12 -9.2839 2.00000
13 -9.0388 2.00000
14 -8.6915 2.00000
15 -8.4737 2.00000
16 -8.2162 2.00000
17 -8.0253 2.00000
18 -7.7277 2.00000
19 -7.1662 2.00000
20 -6.8688 2.00000
21 -6.7715 2.00000
22 -6.5473 2.00001
23 -6.3562 2.00205
24 -6.1614 2.05049
25 -6.0012 1.95345
26 -0.0728 0.00000
27 0.2343 0.00000
28 0.5304 0.00000
29 0.6928 0.00000
30 0.8190 0.00000
31 0.9694 0.00000
32 1.1688 0.00000
33 1.2892 0.00000
34 1.4802 0.00000
35 1.5677 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2588 2.00000
2 -24.0558 2.00000
3 -23.7056 2.00000
4 -23.4045 2.00000
5 -14.1885 2.00000
6 -13.3837 2.00000
7 -12.6211 2.00000
8 -11.6411 2.00000
9 -10.5743 2.00000
10 -9.7487 2.00000
11 -9.5117 2.00000
12 -9.2851 2.00000
13 -9.0383 2.00000
14 -8.6907 2.00000
15 -8.4744 2.00000
16 -8.2177 2.00000
17 -8.0256 2.00000
18 -7.7270 2.00000
19 -7.1650 2.00000
20 -6.8667 2.00000
21 -6.7722 2.00000
22 -6.5472 2.00001
23 -6.3556 2.00208
24 -6.1687 2.04710
25 -5.9948 1.93336
26 -0.0898 0.00000
27 0.2320 0.00000
28 0.5686 0.00000
29 0.6276 0.00000
30 0.8138 0.00000
31 0.9777 0.00000
32 1.1094 0.00000
33 1.2742 0.00000
34 1.4891 0.00000
35 1.6638 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2587 2.00000
2 -24.0558 2.00000
3 -23.7055 2.00000
4 -23.4046 2.00000
5 -14.1888 2.00000
6 -13.3838 2.00000
7 -12.6205 2.00000
8 -11.6408 2.00000
9 -10.5765 2.00000
10 -9.7459 2.00000
11 -9.5138 2.00000
12 -9.2844 2.00000
13 -9.0381 2.00000
14 -8.6920 2.00000
15 -8.4733 2.00000
16 -8.2154 2.00000
17 -8.0229 2.00000
18 -7.7290 2.00000
19 -7.1679 2.00000
20 -6.8655 2.00000
21 -6.7697 2.00000
22 -6.5458 2.00001
23 -6.3613 2.00183
24 -6.1608 2.05073
25 -6.0051 1.96491
26 -0.0673 0.00000
27 0.2231 0.00000
28 0.5858 0.00000
29 0.6405 0.00000
30 0.7777 0.00000
31 0.9995 0.00000
32 1.2188 0.00000
33 1.3093 0.00000
34 1.4212 0.00000
35 1.6044 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2583 2.00000
2 -24.0555 2.00000
3 -23.7052 2.00000
4 -23.4041 2.00000
5 -14.1884 2.00000
6 -13.3835 2.00000
7 -12.6210 2.00000
8 -11.6404 2.00000
9 -10.5736 2.00000
10 -9.7477 2.00000
11 -9.5137 2.00000
12 -9.2845 2.00000
13 -9.0371 2.00000
14 -8.6901 2.00000
15 -8.4736 2.00000
16 -8.2165 2.00000
17 -8.0255 2.00000
18 -7.7266 2.00000
19 -7.1665 2.00000
20 -6.8669 2.00000
21 -6.7711 2.00000
22 -6.5467 2.00001
23 -6.3564 2.00204
24 -6.1609 2.05069
25 -6.0005 1.95154
26 -0.0452 0.00000
27 0.2678 0.00000
28 0.5109 0.00000
29 0.6997 0.00000
30 0.9204 0.00000
31 1.0749 0.00000
32 1.1301 0.00000
33 1.3157 0.00000
34 1.3656 0.00000
35 1.5190 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
13.696 -16.783 -0.027 -0.021 -0.003 0.034 0.027 0.004
-16.783 20.595 0.034 0.027 0.004 -0.043 -0.034 -0.005
-0.027 0.034 -10.262 0.024 -0.048 12.678 -0.032 0.064
-0.021 0.027 0.024 -10.279 0.068 -0.032 12.701 -0.091
-0.003 0.004 -0.048 0.068 -10.353 0.064 -0.091 12.800
0.034 -0.043 12.678 -0.032 0.064 -15.583 0.043 -0.086
0.027 -0.034 -0.032 12.701 -0.091 0.043 -15.613 0.122
0.004 -0.005 0.064 -0.091 12.800 -0.086 0.122 -15.746
total augmentation occupancy for first ion, spin component: 1
3.032 0.585 0.094 0.071 0.010 0.038 0.029 0.004
0.585 0.141 0.087 0.068 0.009 0.017 0.013 0.002
0.094 0.087 2.276 -0.048 0.099 0.280 -0.032 0.066
0.071 0.068 -0.048 2.316 -0.141 -0.032 0.303 -0.094
0.010 0.009 0.099 -0.141 2.460 0.066 -0.094 0.403
0.038 0.017 0.280 -0.032 0.066 0.039 -0.009 0.019
0.029 0.013 -0.032 0.303 -0.094 -0.009 0.046 -0.026
0.004 0.002 0.066 -0.094 0.403 0.019 -0.026 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 27.70449 825.93701 -23.50304 9.82273 -146.37685 -609.46906
Hartree 758.49802 1285.16626 754.58537 -21.83523 -82.60107 -426.54427
E(xc) -204.24784 -203.73124 -204.48597 0.14279 -0.16490 -0.35491
Local -1359.78408 -2670.94161 -1323.56527 21.91550 220.79734 1018.91759
n-local 16.94857 16.53237 16.43832 0.30477 -0.39426 -0.64514
augment 6.84811 6.87263 8.03565 -0.58890 0.42123 0.72812
Kinetic 743.96870 730.63221 762.13765 -9.82191 8.16427 17.20602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5309740 -1.9993035 -2.8242234 -0.0602488 -0.1542404 -0.1616450
in kB -4.0550692 -3.2032387 -4.5249067 -0.0965293 -0.2471205 -0.2589840
external PRESSURE = -3.9277382 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
-----------------------------------------------------------------------------------------------
-.248E+02 0.150E+03 0.639E+02 0.236E+02 -.161E+03 -.726E+02 0.111E+01 0.110E+02 0.869E+01 0.113E-03 0.104E-04 0.417E-03
-.237E+02 -.442E+02 0.121E+03 0.102E+02 0.402E+02 -.132E+03 0.136E+02 0.392E+01 0.109E+02 -.247E-03 -.457E-04 -.166E-03
0.140E+02 0.713E+02 -.154E+03 -.311E+01 -.762E+02 0.169E+03 -.107E+02 0.457E+01 -.146E+02 0.182E-03 -.112E-03 0.729E-03
0.111E+03 -.158E+03 0.466E+02 -.146E+03 0.164E+03 -.635E+02 0.346E+02 -.640E+01 0.169E+02 0.544E-03 0.161E-03 0.661E-03
0.906E+02 0.146E+03 -.209E+01 -.933E+02 -.149E+03 0.189E+01 0.270E+01 0.290E+01 0.190E+00 -.515E-03 0.227E-03 0.111E-02
-.154E+03 0.670E+02 0.257E+02 0.158E+03 -.681E+02 -.256E+02 -.381E+01 0.119E+01 -.211E+00 0.420E-03 0.675E-03 -.237E-03
0.857E+02 -.444E+02 -.143E+03 -.870E+02 0.460E+02 0.145E+03 0.124E+01 -.138E+01 -.209E+01 0.313E-03 -.652E-03 0.222E-03
-.452E+02 -.142E+03 0.432E+02 0.454E+02 0.145E+03 -.431E+02 -.309E+00 -.301E+01 0.233E-01 -.192E-03 -.328E-03 0.155E-03
0.125E+01 0.458E+02 -.223E+02 -.744E+00 -.487E+02 0.239E+02 -.478E+00 0.281E+01 -.154E+01 -.459E-04 -.515E-04 0.988E-04
0.441E+02 0.177E+02 0.256E+02 -.468E+02 -.178E+02 -.275E+02 0.261E+01 0.712E-01 0.184E+01 -.486E-04 -.212E-04 0.916E-04
-.297E+02 0.292E+02 0.344E+02 0.310E+02 -.310E+02 -.368E+02 -.131E+01 0.175E+01 0.237E+01 0.236E-04 -.199E-04 -.321E-04
-.428E+02 0.191E+01 -.286E+02 0.448E+02 -.145E+01 0.310E+02 -.204E+01 -.474E+00 -.235E+01 0.367E-04 0.134E-04 0.572E-04
0.478E+02 0.895E+00 -.199E+02 -.510E+02 -.129E+01 0.203E+02 0.316E+01 0.406E+00 -.501E+00 -.149E-04 -.301E-04 0.354E-04
-.104E+02 -.185E+02 -.449E+02 0.119E+02 0.195E+02 0.475E+02 -.147E+01 -.104E+01 -.260E+01 0.184E-04 0.181E-05 -.710E-05
0.242E+02 -.288E+02 0.201E+02 -.268E+02 0.301E+02 -.209E+02 0.268E+01 -.133E+01 0.835E+00 0.190E-04 0.116E-04 0.365E-04
-.293E+02 -.196E+02 0.281E+02 0.315E+02 0.203E+02 -.302E+02 -.221E+01 -.704E+00 0.209E+01 -.275E-04 0.233E-04 -.134E-04
-.200E+02 -.277E+02 -.256E+02 0.209E+02 0.287E+02 0.282E+02 -.821E+00 -.106E+01 -.271E+01 -.626E-04 0.680E-05 0.304E-04
-.705E+02 -.561E+02 0.131E+02 0.781E+02 0.596E+02 -.147E+02 -.750E+01 -.332E+01 0.162E+01 0.253E-03 0.114E-03 0.360E-04
-----------------------------------------------------------------------------------------------
-.311E+02 -.989E+01 -.188E+02 0.995E-13 -.213E-13 -.924E-13 0.311E+02 0.988E+01 0.188E+02 0.769E-03 -.172E-04 0.322E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53572 2.68248 4.82278 -0.053478 -0.055884 0.042197
5.41155 4.93346 3.65508 0.003538 -0.060781 -0.033341
3.10528 3.59605 6.93907 0.176553 -0.319554 -0.080385
2.52346 6.12977 6.11341 -0.115751 -0.035952 -0.008428
3.25209 2.41843 5.80460 -0.012800 0.142049 -0.002409
5.84894 3.47958 4.27709 0.119948 0.103840 -0.080122
2.40764 5.02342 7.33661 -0.088396 0.236623 0.167121
5.65411 6.55752 3.57279 -0.125778 0.124361 0.066349
3.47201 1.13553 6.50503 0.026048 -0.121269 0.084399
2.03591 2.38479 4.95590 -0.094747 -0.018809 -0.059816
6.45073 2.67034 3.19083 0.010876 -0.049660 -0.029700
6.81031 3.70772 5.39274 -0.004112 -0.016576 0.052970
0.95629 4.83248 7.56190 -0.073282 0.008390 -0.034211
3.10771 5.51050 8.55596 0.025459 -0.024126 0.021656
4.36387 7.20056 3.17549 0.075639 -0.030285 0.002448
6.71348 6.89023 2.57743 0.009990 -0.011693 0.022550
6.04798 7.07595 4.92638 0.006637 -0.013710 -0.071312
3.40380 6.49636 5.94748 0.113658 0.143037 -0.059965
-----------------------------------------------------------------------------------
total drift: -0.030339 -0.014146 -0.000071
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3999759108 eV
energy without entropy= -90.4234964985 energy(sigma->0) = -90.40781611
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.223
2 1.233 2.977 0.005 4.215
3 1.236 2.977 0.005 4.218
4 1.247 2.944 0.011 4.202
5 0.672 0.961 0.310 1.943
6 0.670 0.962 0.314 1.946
7 0.677 0.969 0.304 1.950
8 0.686 0.978 0.205 1.869
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.77 1.16 26.10
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.264
User time (sec): 157.400
System time (sec): 0.864
Elapsed time (sec): 158.464
Maximum memory used (kb): 892644.
Average memory used (kb): N/A
Minor page faults: 113030
Major page faults: 0
Voluntary context switches: 4431