./iterations/neb0_image01_iter203_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 05:57:52
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 0.464 0.256 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.352- 6 1.64 8 1.64
3 0.324 0.375 0.675- 5 1.64 7 1.64
4 0.269 0.639 0.627- 18 0.97 7 1.65
5 0.327 0.251 0.568- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.539 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.328 0.124 0.644- 5 1.48
10 0.211 0.259 0.476- 5 1.49
11 0.666 0.251 0.328- 6 1.48
12 0.684 0.368 0.544- 6 1.49
13 0.109 0.494 0.751- 7 1.48
14 0.325 0.542 0.861- 7 1.49
15 0.402 0.678 0.316- 8 1.49
16 0.641 0.707 0.277- 8 1.49
17 0.556 0.685 0.504- 8 1.50
18 0.357 0.677 0.611- 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)
0.464165370 0.255722960 0.477512820
0.556304770 0.476898890 0.351822260
0.323982700 0.375152950 0.675017260
0.268853340 0.639143480 0.627042730
0.327349360 0.251044500 0.567817430
0.597147320 0.336591800 0.426741930
0.255416030 0.512932440 0.732963960
0.538619450 0.640138110 0.361545880
0.327989330 0.123699500 0.644089210
0.210500600 0.259401110 0.476070200
0.666053020 0.250511600 0.327745850
0.683833940 0.367772390 0.543752650
0.109285950 0.494064060 0.750704230
0.325017940 0.541777510 0.861226030
0.402150180 0.678164300 0.315788520
0.641055510 0.707259550 0.276854610
0.555664060 0.685198200 0.503797500
0.356697050 0.677044470 0.610564810
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)
0.46416537 0.25572296 0.47751282
0.55630477 0.47689889 0.35182226
0.32398270 0.37515295 0.67501726
0.26885334 0.63914348 0.62704273
0.32734936 0.25104450 0.56781743
0.59714732 0.33659180 0.42674193
0.25541603 0.51293244 0.73296396
0.53861945 0.64013811 0.36154588
0.32798933 0.12369950 0.64408921
0.21050060 0.25940111 0.47607020
0.66605302 0.25051160 0.32774585
0.68383394 0.36777239 0.54375265
0.10928595 0.49406406 0.75070423
0.32501794 0.54177751 0.86122603
0.40215018 0.67816430 0.31578852
0.64105551 0.70725955 0.27685461
0.55566406 0.68519820 0.50379750
0.35669705 0.67704447 0.61056481
position of ions in cartesian coordinates (Angst):
4.64165370 2.55722960 4.77512820
5.56304770 4.76898890 3.51822260
3.23982700 3.75152950 6.75017260
2.68853340 6.39143480 6.27042730
3.27349360 2.51044500 5.67817430
5.97147320 3.36591800 4.26741930
2.55416030 5.12932440 7.32963960
5.38619450 6.40138110 3.61545880
3.27989330 1.23699500 6.44089210
2.10500600 2.59401110 4.76070200
6.66053020 2.50511600 3.27745850
6.83833940 3.67772390 5.43752650
1.09285950 4.94064060 7.50704230
3.25017940 5.41777510 8.61226030
4.02150180 6.78164300 3.15788520
6.41055510 7.07259550 2.76854610
5.55664060 6.85198200 5.03797500
3.56697050 6.77044470 6.10564810
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3658702E+03 (-0.1430083E+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 = 839.64678978
-Hartree energ DENC = -2633.77791333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86892089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00103712
eigenvalues EBANDS = -272.59349199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.87016046 eV
energy without entropy = 365.86912334 energy(sigma->0) = 365.86981476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3626298E+03 (-0.3496339E+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 = 839.64678978
-Hartree energ DENC = -2633.77791333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86892089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00212577
eigenvalues EBANDS = -635.22436584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24037525 eV
energy without entropy = 3.23824949 energy(sigma->0) = 3.23966666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9874008E+02 (-0.9839190E+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 = 839.64678978
-Hartree energ DENC = -2633.77791333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86892089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02300329
eigenvalues EBANDS = -733.98532062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49970199 eV
energy without entropy = -95.52270529 energy(sigma->0) = -95.50736976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4739765E+01 (-0.4728551E+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 = 839.64678978
-Hartree energ DENC = -2633.77791333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86892089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03120084
eigenvalues EBANDS = -738.73328338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23946721 eV
energy without entropy = -100.27066805 energy(sigma->0) = -100.24986749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9424206E-01 (-0.9419442E-01)
number of electron 49.9999892 magnetization
augmentation part 2.6724445 magnetization
Broyden mixing:
rms(total) = 0.22243E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2633.77791333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86892089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03074784
eigenvalues EBANDS = -738.82707244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33370927 eV
energy without entropy = -100.36445711 energy(sigma->0) = -100.34395855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8639262E+01 (-0.3092313E+01)
number of electron 49.9999907 magnetization
augmentation part 2.1097583 magnetization
Broyden mixing:
rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01
rms(prec ) = 0.13009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2736.72607037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64469831
PAW double counting = 3109.04960694 -3047.46558188
entropy T*S EENTRO = 0.02505648
eigenvalues EBANDS = -632.50409802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69444756 eV
energy without entropy = -91.71950404 energy(sigma->0) = -91.70279972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8087448E+00 (-0.1832256E+00)
number of electron 49.9999909 magnetization
augmentation part 2.0227328 magnetization
Broyden mixing:
rms(total) = 0.48419E+00 rms(broyden)= 0.48412E+00
rms(prec ) = 0.58913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
1.1410 1.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2762.93331591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74397146
PAW double counting = 4740.42964920 -4678.95800361
entropy T*S EENTRO = 0.02311309
eigenvalues EBANDS = -607.47305792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88570272 eV
energy without entropy = -90.90881581 energy(sigma->0) = -90.89340708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3760021E+00 (-0.5537918E-01)
number of electron 49.9999909 magnetization
augmentation part 2.0457188 magnetization
Broyden mixing:
rms(total) = 0.16692E+00 rms(broyden)= 0.16690E+00
rms(prec ) = 0.22597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2018 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2777.79436905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98492406
PAW double counting = 5461.93759722 -5400.46797297
entropy T*S EENTRO = 0.02061559
eigenvalues EBANDS = -593.47243649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50970066 eV
energy without entropy = -90.53031625 energy(sigma->0) = -90.51657253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8214103E-01 (-0.1323605E-01)
number of electron 49.9999909 magnetization
augmentation part 2.0491953 magnetization
Broyden mixing:
rms(total) = 0.42311E-01 rms(broyden)= 0.42288E-01
rms(prec ) = 0.83292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
2.3887 1.1107 1.1107 1.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2793.52922648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00673375
PAW double counting = 5768.50953713 -5707.09544884
entropy T*S EENTRO = 0.01950089
eigenvalues EBANDS = -578.62059706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42755964 eV
energy without entropy = -90.44706053 energy(sigma->0) = -90.43405993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4488839E-02 (-0.4722617E-02)
number of electron 49.9999909 magnetization
augmentation part 2.0380917 magnetization
Broyden mixing:
rms(total) = 0.32331E-01 rms(broyden)= 0.32317E-01
rms(prec ) = 0.53899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
2.2789 2.2789 0.9278 1.1326 1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2802.19626461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37895398
PAW double counting = 5806.71001817 -5745.31141757
entropy T*S EENTRO = 0.01877802
eigenvalues EBANDS = -570.30507977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42307080 eV
energy without entropy = -90.44184882 energy(sigma->0) = -90.42933014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4174363E-02 (-0.8120566E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0418473 magnetization
Broyden mixing:
rms(total) = 0.11857E-01 rms(broyden)= 0.11854E-01
rms(prec ) = 0.30406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.6601 1.9674 1.0038 1.2357 1.2173 1.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2802.79518992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30536926
PAW double counting = 5748.14532422 -5686.71073275
entropy T*S EENTRO = 0.01847615
eigenvalues EBANDS = -569.67243310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42724516 eV
energy without entropy = -90.44572131 energy(sigma->0) = -90.43340388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3296813E-02 (-0.6337439E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0453096 magnetization
Broyden mixing:
rms(total) = 0.13109E-01 rms(broyden)= 0.13100E-01
rms(prec ) = 0.23015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
2.6071 2.6071 0.9535 1.1287 1.1287 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2805.32463656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38808556
PAW double counting = 5752.38987586 -5690.94607042
entropy T*S EENTRO = 0.01807000
eigenvalues EBANDS = -567.23780739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43054197 eV
energy without entropy = -90.44861198 energy(sigma->0) = -90.43656531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2469757E-02 (-0.1597211E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0432940 magnetization
Broyden mixing:
rms(total) = 0.75522E-02 rms(broyden)= 0.75504E-02
rms(prec ) = 0.14545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
3.2524 2.5773 1.9311 0.9272 1.0880 1.0880 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2806.29083794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38575314
PAW double counting = 5737.53344292 -5676.08825565
entropy T*S EENTRO = 0.01797792
eigenvalues EBANDS = -566.27303310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43301173 eV
energy without entropy = -90.45098965 energy(sigma->0) = -90.43900437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3230535E-02 (-0.1508948E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0419118 magnetization
Broyden mixing:
rms(total) = 0.70948E-02 rms(broyden)= 0.70916E-02
rms(prec ) = 0.10282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7016
4.3262 2.4216 2.4216 1.1547 1.1547 1.0487 0.8788 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2807.73247069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42096721
PAW double counting = 5746.23196907 -5684.78664503
entropy T*S EENTRO = 0.01777019
eigenvalues EBANDS = -564.86977399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43624227 eV
energy without entropy = -90.45401246 energy(sigma->0) = -90.44216566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1540078E-02 (-0.2853141E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0411450 magnetization
Broyden mixing:
rms(total) = 0.55351E-02 rms(broyden)= 0.55343E-02
rms(prec ) = 0.78335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
4.8282 2.4996 2.4996 1.0682 1.0682 1.1178 1.1178 1.1202 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2808.21487350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43446053
PAW double counting = 5749.05546644 -5687.61209696
entropy T*S EENTRO = 0.01766463
eigenvalues EBANDS = -564.40034445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43778234 eV
energy without entropy = -90.45544697 energy(sigma->0) = -90.44367055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1390478E-02 (-0.1146367E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0434376 magnetization
Broyden mixing:
rms(total) = 0.40009E-02 rms(broyden)= 0.39947E-02
rms(prec ) = 0.55624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8312
5.8603 2.8013 2.6102 1.7605 1.0308 1.0308 1.1115 1.1115 0.9810 0.9810
0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2808.10765671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41830228
PAW double counting = 5742.62041212 -5681.17268744
entropy T*S EENTRO = 0.01766939
eigenvalues EBANDS = -564.49715343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43917282 eV
energy without entropy = -90.45684221 energy(sigma->0) = -90.44506262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8075200E-03 (-0.1480898E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0433208 magnetization
Broyden mixing:
rms(total) = 0.33920E-02 rms(broyden)= 0.33918E-02
rms(prec ) = 0.42269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8560
6.3893 3.0184 2.3163 2.3163 1.0273 1.0273 1.1285 1.1285 1.0276 1.0276
0.9865 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2808.17553409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41723978
PAW double counting = 5743.67852625 -5682.23194130
entropy T*S EENTRO = 0.01768400
eigenvalues EBANDS = -564.42789596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43998034 eV
energy without entropy = -90.45766434 energy(sigma->0) = -90.44587501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3181389E-03 (-0.7769135E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0432774 magnetization
Broyden mixing:
rms(total) = 0.19835E-02 rms(broyden)= 0.19830E-02
rms(prec ) = 0.25259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9503
7.0136 3.5653 2.5320 2.2373 1.7956 1.0671 1.0671 1.1358 1.1358 1.0150
1.0150 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2808.11879613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41226939
PAW double counting = 5743.97066913 -5682.52324472
entropy T*S EENTRO = 0.01765388
eigenvalues EBANDS = -564.48079101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44029848 eV
energy without entropy = -90.45795236 energy(sigma->0) = -90.44618311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1943363E-03 (-0.1098568E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0424218 magnetization
Broyden mixing:
rms(total) = 0.10177E-02 rms(broyden)= 0.10154E-02
rms(prec ) = 0.12707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
7.2283 4.0261 2.6317 2.1124 1.7979 1.0536 1.0536 1.1027 1.1027 1.1078
1.1078 0.9734 0.8519 0.7625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2808.19758837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41788074
PAW double counting = 5748.52347540 -5687.07735717
entropy T*S EENTRO = 0.01763421
eigenvalues EBANDS = -564.40647859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44049282 eV
energy without entropy = -90.45812703 energy(sigma->0) = -90.44637089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2625743E-04 (-0.1141009E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0424615 magnetization
Broyden mixing:
rms(total) = 0.10125E-02 rms(broyden)= 0.10124E-02
rms(prec ) = 0.12279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
7.3355 4.0167 2.6246 2.0530 2.0530 1.0962 1.0962 1.1621 1.1621 1.1819
1.1819 0.9793 0.8707 0.8193 0.8193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2808.18390992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41706803
PAW double counting = 5747.83002072 -5686.38376153
entropy T*S EENTRO = 0.01764685
eigenvalues EBANDS = -564.41952420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44051907 eV
energy without entropy = -90.45816592 energy(sigma->0) = -90.44640136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3794753E-04 (-0.7944805E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0425402 magnetization
Broyden mixing:
rms(total) = 0.73146E-03 rms(broyden)= 0.73135E-03
rms(prec ) = 0.92395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
7.5151 4.2383 2.6013 2.6013 2.0869 1.0963 1.0963 1.0725 1.0725 1.2553
1.1528 1.1528 0.9070 0.9070 0.9040 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2808.17584717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41690965
PAW double counting = 5746.59954023 -5685.15331256
entropy T*S EENTRO = 0.01766131
eigenvalues EBANDS = -564.42744946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44055702 eV
energy without entropy = -90.45821834 energy(sigma->0) = -90.44644413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1384618E-04 (-0.5372105E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0425864 magnetization
Broyden mixing:
rms(total) = 0.31811E-03 rms(broyden)= 0.31794E-03
rms(prec ) = 0.40046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9140
7.6689 4.6179 2.8349 2.7170 2.0782 1.5653 1.1262 1.1262 1.1122 1.1122
1.1243 1.1243 0.9214 0.9214 0.8791 0.8791 0.7294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2808.16266134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41621412
PAW double counting = 5746.01046798 -5684.56406354
entropy T*S EENTRO = 0.01765277
eigenvalues EBANDS = -564.44012182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44057087 eV
energy without entropy = -90.45822364 energy(sigma->0) = -90.44645513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4366539E-05 (-0.6593929E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0425864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64678978
-Hartree energ DENC = -2808.15562144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41578307
PAW double counting = 5745.89011883 -5684.44354291
entropy T*S EENTRO = 0.01764372
eigenvalues EBANDS = -564.44689749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44057523 eV
energy without entropy = -90.45821896 energy(sigma->0) = -90.44645648
--------------------------------------------------------------------------------------------------------
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 -79.7149 2 -79.7504 3 -79.6741 4 -79.5937 5 -93.1185
6 -93.1265 7 -92.9517 8 -92.9043 9 -39.6578 10 -39.6570
11 -39.6735 12 -39.6554 13 -39.6146 14 -39.5604 15 -39.8021
16 -39.8477 17 -39.9602 18 -43.8872
E-fermi : -5.8217 XC(G=0): -2.6573 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2136 2.00000
2 -24.0218 2.00000
3 -23.6927 2.00000
4 -23.3695 2.00000
5 -14.1361 2.00000
6 -13.4169 2.00000
7 -12.6555 2.00000
8 -11.6225 2.00000
9 -10.6183 2.00000
10 -9.7342 2.00000
11 -9.4797 2.00000
12 -9.2614 2.00000
13 -9.0569 2.00000
14 -8.6151 2.00000
15 -8.4669 2.00000
16 -8.2233 2.00000
17 -7.9513 2.00000
18 -7.7771 2.00000
19 -7.1468 2.00000
20 -6.9018 2.00000
21 -6.7552 2.00000
22 -6.5708 2.00000
23 -6.3292 2.00196
24 -6.2133 2.01826
25 -5.9814 1.97939
26 -0.0208 0.00000
27 0.0406 0.00000
28 0.5325 0.00000
29 0.6584 0.00000
30 0.7158 0.00000
31 1.0873 0.00000
32 1.3689 0.00000
33 1.4974 0.00000
34 1.6425 0.00000
35 1.6465 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0224 2.00000
3 -23.6932 2.00000
4 -23.3699 2.00000
5 -14.1363 2.00000
6 -13.4172 2.00000
7 -12.6561 2.00000
8 -11.6229 2.00000
9 -10.6178 2.00000
10 -9.7340 2.00000
11 -9.4823 2.00000
12 -9.2617 2.00000
13 -9.0567 2.00000
14 -8.6155 2.00000
15 -8.4670 2.00000
16 -8.2230 2.00000
17 -7.9524 2.00000
18 -7.7778 2.00000
19 -7.1490 2.00000
20 -6.9036 2.00000
21 -6.7558 2.00000
22 -6.5719 2.00000
23 -6.3315 2.00186
24 -6.2077 2.01990
25 -5.9869 1.99293
26 0.0094 0.00000
27 0.1370 0.00000
28 0.5802 0.00000
29 0.6697 0.00000
30 0.7693 0.00000
31 0.9251 0.00000
32 1.2397 0.00000
33 1.4309 0.00000
34 1.6213 0.00000
35 1.6959 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0224 2.00000
3 -23.6932 2.00000
4 -23.3699 2.00000
5 -14.1360 2.00000
6 -13.4170 2.00000
7 -12.6570 2.00000
8 -11.6232 2.00000
9 -10.6162 2.00000
10 -9.7351 2.00000
11 -9.4804 2.00000
12 -9.2621 2.00000
13 -9.0567 2.00000
14 -8.6139 2.00000
15 -8.4705 2.00000
16 -8.2252 2.00000
17 -7.9554 2.00000
18 -7.7772 2.00000
19 -7.1458 2.00000
20 -6.9039 2.00000
21 -6.7599 2.00000
22 -6.5700 2.00000
23 -6.3256 2.00212
24 -6.2136 2.01817
25 -5.9767 1.96682
26 -0.0040 0.00000
27 0.0758 0.00000
28 0.5009 0.00000
29 0.6524 0.00000
30 0.9589 0.00000
31 0.9700 0.00000
32 1.0744 0.00000
33 1.4068 0.00000
34 1.5684 0.00000
35 1.7125 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2142 2.00000
2 -24.0224 2.00000
3 -23.6932 2.00000
4 -23.3699 2.00000
5 -14.1364 2.00000
6 -13.4168 2.00000
7 -12.6561 2.00000
8 -11.6233 2.00000
9 -10.6181 2.00000
10 -9.7348 2.00000
11 -9.4809 2.00000
12 -9.2633 2.00000
13 -9.0552 2.00000
14 -8.6138 2.00000
15 -8.4676 2.00000
16 -8.2250 2.00000
17 -7.9527 2.00000
18 -7.7776 2.00000
19 -7.1483 2.00000
20 -6.9002 2.00000
21 -6.7563 2.00000
22 -6.5706 2.00000
23 -6.3314 2.00186
24 -6.2154 2.01767
25 -5.9820 1.98088
26 0.0041 0.00000
27 0.1588 0.00000
28 0.4716 0.00000
29 0.6663 0.00000
30 0.7789 0.00000
31 1.0074 0.00000
32 1.1641 0.00000
33 1.4084 0.00000
34 1.5927 0.00000
35 1.6801 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0223 2.00000
3 -23.6932 2.00000
4 -23.3699 2.00000
5 -14.1360 2.00000
6 -13.4170 2.00000
7 -12.6571 2.00000
8 -11.6230 2.00000
9 -10.6156 2.00000
10 -9.7344 2.00000
11 -9.4825 2.00000
12 -9.2621 2.00000
13 -9.0559 2.00000
14 -8.6138 2.00000
15 -8.4702 2.00000
16 -8.2245 2.00000
17 -7.9559 2.00000
18 -7.7771 2.00000
19 -7.1477 2.00000
20 -6.9046 2.00000
21 -6.7594 2.00000
22 -6.5703 2.00000
23 -6.3273 2.00204
24 -6.2074 2.01999
25 -5.9812 1.97893
26 0.0274 0.00000
27 0.1333 0.00000
28 0.5832 0.00000
29 0.7180 0.00000
30 0.8459 0.00000
31 1.0274 0.00000
32 1.2008 0.00000
33 1.2665 0.00000
34 1.4638 0.00000
35 1.5385 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2142 2.00000
2 -24.0223 2.00000
3 -23.6932 2.00000
4 -23.3699 2.00000
5 -14.1361 2.00000
6 -13.4167 2.00000
7 -12.6572 2.00000
8 -11.6232 2.00000
9 -10.6158 2.00000
10 -9.7352 2.00000
11 -9.4811 2.00000
12 -9.2639 2.00000
13 -9.0545 2.00000
14 -8.6121 2.00000
15 -8.4707 2.00000
16 -8.2264 2.00000
17 -7.9561 2.00000
18 -7.7771 2.00000
19 -7.1467 2.00000
20 -6.9012 2.00000
21 -6.7601 2.00000
22 -6.5690 2.00000
23 -6.3274 2.00203
24 -6.2150 2.01779
25 -5.9763 1.96567
26 0.0319 0.00000
27 0.1469 0.00000
28 0.5277 0.00000
29 0.6746 0.00000
30 0.8213 0.00000
31 1.0083 0.00000
32 1.1069 0.00000
33 1.2925 0.00000
34 1.4505 0.00000
35 1.7650 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2139 2.00000
2 -24.0224 2.00000
3 -23.6931 2.00000
4 -23.3700 2.00000
5 -14.1364 2.00000
6 -13.4169 2.00000
7 -12.6562 2.00000
8 -11.6230 2.00000
9 -10.6174 2.00000
10 -9.7341 2.00000
11 -9.4828 2.00000
12 -9.2634 2.00000
13 -9.0545 2.00000
14 -8.6136 2.00000
15 -8.4673 2.00000
16 -8.2242 2.00000
17 -7.9531 2.00000
18 -7.7779 2.00000
19 -7.1501 2.00000
20 -6.9010 2.00000
21 -6.7559 2.00000
22 -6.5709 2.00000
23 -6.3330 2.00179
24 -6.2090 2.01951
25 -5.9864 1.99184
26 0.0210 0.00000
27 0.2362 0.00000
28 0.6154 0.00000
29 0.6622 0.00000
30 0.8079 0.00000
31 0.9887 0.00000
32 1.1817 0.00000
33 1.2651 0.00000
34 1.3936 0.00000
35 1.5728 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2138 2.00000
2 -24.0219 2.00000
3 -23.6927 2.00000
4 -23.3695 2.00000
5 -14.1359 2.00000
6 -13.4165 2.00000
7 -12.6570 2.00000
8 -11.6226 2.00000
9 -10.6149 2.00000
10 -9.7342 2.00000
11 -9.4828 2.00000
12 -9.2634 2.00000
13 -9.0535 2.00000
14 -8.6116 2.00000
15 -8.4700 2.00000
16 -8.2252 2.00000
17 -7.9561 2.00000
18 -7.7766 2.00000
19 -7.1480 2.00000
20 -6.9014 2.00000
21 -6.7594 2.00000
22 -6.5689 2.00000
23 -6.3283 2.00199
24 -6.2081 2.01978
25 -5.9804 1.97680
26 0.0588 0.00000
27 0.2015 0.00000
28 0.5778 0.00000
29 0.6667 0.00000
30 0.9508 0.00000
31 1.0812 0.00000
32 1.1373 0.00000
33 1.2880 0.00000
34 1.4140 0.00000
35 1.5249 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
13.685 -16.768 -0.037 -0.019 0.002 0.047 0.024 -0.002
-16.768 20.576 0.047 0.024 -0.002 -0.060 -0.031 0.002
-0.037 0.047 -10.249 0.016 -0.039 12.660 -0.021 0.052
-0.019 0.024 0.016 -10.260 0.066 -0.021 12.675 -0.088
0.002 -0.002 -0.039 0.066 -10.350 0.052 -0.088 12.795
0.047 -0.060 12.660 -0.021 0.052 -15.558 0.028 -0.070
0.024 -0.031 -0.021 12.675 -0.088 0.028 -15.578 0.118
-0.002 0.002 0.052 -0.088 12.795 -0.070 0.118 -15.739
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.129 0.065 -0.005 0.052 0.026 -0.002
0.579 0.141 0.120 0.062 -0.005 0.023 0.012 -0.001
0.129 0.120 2.265 -0.031 0.079 0.276 -0.021 0.053
0.065 0.062 -0.031 2.301 -0.132 -0.021 0.293 -0.090
-0.005 -0.005 0.079 -0.132 2.470 0.053 -0.090 0.414
0.052 0.023 0.276 -0.021 0.053 0.038 -0.006 0.015
0.026 0.012 -0.021 0.293 -0.090 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.090 0.414 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -5.19773 870.45578 -25.61329 -47.36675 -68.38365 -602.81677
Hartree 721.08673 1323.16219 763.92260 -49.50011 -35.43949 -425.88590
E(xc) -204.14792 -203.63722 -204.43881 0.05878 -0.07026 -0.37472
Local -1289.22905 -2752.22861 -1332.23290 103.35177 99.36760 1012.51122
n-local 17.05188 16.49661 16.09054 0.36280 -0.64388 -0.29236
augment 6.83077 6.77389 8.14390 -0.48500 0.31549 0.67449
Kinetic 743.26355 728.70513 763.60888 -6.35735 4.87989 16.12203
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8087168 -2.7391607 -2.9860184 0.0641390 0.0257050 -0.0620107
in kB -4.5000623 -4.3886211 -4.7841310 0.1027621 0.0411840 -0.0993521
external PRESSURE = -4.5576048 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.166E+03 0.561E+02 0.279E+02 -.182E+03 -.639E+02 -.657E+00 0.152E+02 0.785E+01 -.137E-03 -.435E-04 0.562E-03
-.541E+02 -.357E+02 0.142E+03 0.497E+02 0.305E+02 -.159E+03 0.439E+01 0.526E+01 0.170E+02 0.365E-03 0.222E-03 0.103E-03
0.131E+02 0.568E+02 -.132E+03 -.467E+00 -.592E+02 0.142E+03 -.126E+02 0.227E+01 -.103E+02 0.497E-04 -.236E-03 0.194E-03
0.103E+03 -.164E+03 0.240E+02 -.138E+03 0.173E+03 -.380E+02 0.341E+02 -.917E+01 0.140E+02 -.687E-03 0.640E-03 0.100E-03
0.108E+03 0.134E+03 0.801E+00 -.111E+03 -.137E+03 -.104E+01 0.288E+01 0.242E+01 0.251E+00 -.312E-03 -.118E-03 0.492E-03
-.157E+03 0.655E+02 0.157E+02 0.160E+03 -.666E+02 -.149E+02 -.367E+01 0.111E+01 -.725E+00 0.658E-03 -.995E-03 0.630E-03
0.838E+02 -.300E+02 -.143E+03 -.853E+02 0.313E+02 0.146E+03 0.147E+01 -.128E+01 -.265E+01 -.943E-04 0.627E-03 -.271E-03
-.201E+02 -.144E+03 0.395E+02 0.195E+02 0.148E+03 -.396E+02 0.539E+00 -.312E+01 0.755E-01 -.124E-03 0.153E-02 0.327E-04
0.863E+01 0.443E+02 -.233E+02 -.862E+01 -.470E+02 0.250E+02 -.121E-01 0.274E+01 -.165E+01 -.507E-04 -.874E-04 0.757E-04
0.441E+02 0.133E+02 0.277E+02 -.466E+02 -.131E+02 -.297E+02 0.248E+01 -.171E+00 0.196E+01 -.601E-04 -.265E-04 0.725E-04
-.323E+02 0.302E+02 0.310E+02 0.339E+02 -.321E+02 -.332E+02 -.150E+01 0.188E+01 0.216E+01 0.791E-04 -.116E-03 -.477E-04
-.417E+02 -.356E+00 -.308E+02 0.436E+02 0.101E+01 0.333E+02 -.184E+01 -.645E+00 -.248E+01 0.768E-04 -.220E-04 0.117E-03
0.482E+02 0.163E+01 -.187E+02 -.514E+02 -.203E+01 0.190E+02 0.316E+01 0.390E+00 -.389E+00 -.439E-04 0.454E-04 0.234E-04
-.104E+02 -.123E+02 -.462E+02 0.119E+02 0.129E+02 0.489E+02 -.147E+01 -.605E+00 -.273E+01 -.142E-05 0.659E-04 0.427E-04
0.291E+02 -.237E+02 0.233E+02 -.320E+02 0.245E+02 -.243E+02 0.290E+01 -.798E+00 0.967E+00 -.810E-05 0.104E-03 -.884E-05
-.275E+02 -.270E+02 0.248E+02 0.297E+02 0.284E+02 -.266E+02 -.216E+01 -.142E+01 0.179E+01 0.113E-05 0.107E-03 -.517E-04
-.176E+02 -.285E+02 -.249E+02 0.180E+02 0.294E+02 0.277E+02 -.421E+00 -.910E+00 -.279E+01 -.239E-04 0.107E-03 0.604E-04
-.710E+02 -.565E+02 0.100E+02 0.784E+02 0.600E+02 -.116E+02 -.738E+01 -.341E+01 0.157E+01 -.555E-03 -.128E-03 0.139E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.976E+01 -.239E+02 -.426E-13 -.711E-14 0.195E-13 0.202E+02 0.977E+01 0.239E+02 -.868E-03 0.168E-02 0.227E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64165 2.55723 4.77513 -0.034733 -0.013923 0.013902
5.56305 4.76899 3.51822 0.006917 -0.019437 -0.009383
3.23983 3.75153 6.75017 0.036538 -0.076191 -0.027693
2.68853 6.39143 6.27043 -0.053331 -0.046080 0.019239
3.27349 2.51044 5.67817 -0.000612 0.005142 0.011915
5.97147 3.36592 4.26742 0.041573 0.032108 -0.020986
2.55416 5.12932 7.32964 -0.017372 0.079609 0.002994
5.38619 6.40138 3.61546 -0.033871 0.029702 -0.006998
3.27989 1.23700 6.44089 0.004825 -0.037296 0.016696
2.10501 2.59401 4.76070 -0.033954 0.010743 -0.014720
6.66053 2.50512 3.27746 0.008889 -0.021445 -0.029677
6.83834 3.67772 5.43753 0.010071 0.013448 0.035169
1.09286 4.94064 7.50704 -0.024737 -0.004960 -0.017052
3.25018 5.41778 8.61226 0.016849 0.013552 0.019455
4.02150 6.78164 3.15789 -0.009175 -0.007546 -0.016326
6.41056 7.07260 2.76855 0.026651 0.003813 0.011012
5.55664 6.85198 5.03797 -0.004586 0.007678 0.002354
3.56697 6.77044 6.10565 0.060060 0.031082 0.010099
-----------------------------------------------------------------------------------
total drift: 0.010083 0.005617 0.006290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4405752346 eV
energy without entropy= -90.4582189582 energy(sigma->0) = -90.44645648
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.980 0.005 4.219
2 1.234 2.975 0.005 4.214
3 1.235 2.977 0.005 4.217
4 1.245 2.945 0.010 4.201
5 0.671 0.959 0.309 1.939
6 0.671 0.960 0.310 1.940
7 0.675 0.962 0.301 1.938
8 0.687 0.979 0.205 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.893
User time (sec): 161.549
System time (sec): 1.344
Elapsed time (sec): 163.179
Maximum memory used (kb): 883744.
Average memory used (kb): N/A
Minor page faults: 150948
Major page faults: 0
Voluntary context switches: 5580