./iterations/neb0_image01_iter154_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 03:40:15
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 0.465 0.251 0.477- 5 1.64 6 1.64
2 0.556 0.476 0.355- 6 1.64 8 1.64
3 0.326 0.378 0.669- 5 1.64 7 1.65
4 0.267 0.643 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.335 0.427- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.257 0.514 0.731- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.537 0.639 0.365- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.325 0.125 0.644- 5 1.49
10 0.211 0.260 0.473- 5 1.49
11 0.668 0.253 0.326- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.112 0.493 0.750- 7 1.48
14 0.330 0.540 0.858- 7 1.49
15 0.398 0.673 0.326- 8 1.49
16 0.635 0.707 0.276- 8 1.49
17 0.560 0.687 0.506- 8 1.50
18 0.355 0.681 0.609- 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)
0.465334910 0.251293680 0.476568370
0.555634580 0.476223900 0.355261420
0.325828140 0.377793410 0.669122640
0.267260310 0.643157170 0.628103610
0.327416820 0.250973240 0.565558140
0.597567340 0.335323860 0.427427520
0.257105800 0.514252170 0.730876340
0.537340210 0.639384080 0.365047160
0.325117850 0.124719430 0.643901540
0.211263050 0.259947730 0.472884040
0.667683290 0.252537170 0.326482590
0.683659790 0.365892260 0.545133180
0.111562670 0.492857780 0.750324280
0.329715440 0.540418120 0.858158330
0.397544370 0.673149880 0.325577210
0.635499120 0.706869270 0.275923890
0.559671080 0.687094110 0.505541330
0.354881210 0.680630650 0.609166340
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)
0.46533491 0.25129368 0.47656837
0.55563458 0.47622390 0.35526142
0.32582814 0.37779341 0.66912264
0.26726031 0.64315717 0.62810361
0.32741682 0.25097324 0.56555814
0.59756734 0.33532386 0.42742752
0.25710580 0.51425217 0.73087634
0.53734021 0.63938408 0.36504716
0.32511785 0.12471943 0.64390154
0.21126305 0.25994773 0.47288404
0.66768329 0.25253717 0.32648259
0.68365979 0.36589226 0.54513318
0.11156267 0.49285778 0.75032428
0.32971544 0.54041812 0.85815833
0.39754437 0.67314988 0.32557721
0.63549912 0.70686927 0.27592389
0.55967108 0.68709411 0.50554133
0.35488121 0.68063065 0.60916634
position of ions in cartesian coordinates (Angst):
4.65334910 2.51293680 4.76568370
5.55634580 4.76223900 3.55261420
3.25828140 3.77793410 6.69122640
2.67260310 6.43157170 6.28103610
3.27416820 2.50973240 5.65558140
5.97567340 3.35323860 4.27427520
2.57105800 5.14252170 7.30876340
5.37340210 6.39384080 3.65047160
3.25117850 1.24719430 6.43901540
2.11263050 2.59947730 4.72884040
6.67683290 2.52537170 3.26482590
6.83659790 3.65892260 5.45133180
1.11562670 4.92857780 7.50324280
3.29715440 5.40418120 8.58158330
3.97544370 6.73149880 3.25577210
6.35499120 7.06869270 2.75923890
5.59671080 6.87094110 5.05541330
3.54881210 6.80630650 6.09166340
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4064 (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) : 0.3659819E+03 (-0.1430020E+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 = 844.94228774
-Hartree energ DENC = -2639.16808716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87104797
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00042224
eigenvalues EBANDS = -272.38854357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.98194521 eV
energy without entropy = 365.98152297 energy(sigma->0) = 365.98180446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3627582E+03 (-0.3498800E+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 = 844.94228774
-Hartree energ DENC = -2639.16808716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87104797
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323656
eigenvalues EBANDS = -635.14958174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22372136 eV
energy without entropy = 3.22048480 energy(sigma->0) = 3.22264250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9881901E+02 (-0.9847004E+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 = 844.94228774
-Hartree energ DENC = -2639.16808716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87104797
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02173870
eigenvalues EBANDS = -733.98709216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59528692 eV
energy without entropy = -95.61702562 energy(sigma->0) = -95.60253315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4629797E+01 (-0.4618570E+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 = 844.94228774
-Hartree energ DENC = -2639.16808716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87104797
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02923453
eigenvalues EBANDS = -738.62438468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22508361 eV
energy without entropy = -100.25431814 energy(sigma->0) = -100.23482845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9243495E-01 (-0.9238948E-01)
number of electron 49.9999883 magnetization
augmentation part 2.6719125 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2639.16808716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87104797
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02879111
eigenvalues EBANDS = -738.71637621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31751856 eV
energy without entropy = -100.34630967 energy(sigma->0) = -100.32711560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8632547E+01 (-0.3100988E+01)
number of electron 49.9999901 magnetization
augmentation part 2.1082695 magnetization
Broyden mixing:
rms(total) = 0.11676E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.12999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2742.07344968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64369091
PAW double counting = 3108.83722051 -3047.25157276
entropy T*S EENTRO = 0.02422670
eigenvalues EBANDS = -632.44252635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68497175 eV
energy without entropy = -91.70919845 energy(sigma->0) = -91.69304732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8066674E+00 (-0.1827965E+00)
number of electron 49.9999904 magnetization
augmentation part 2.0219982 magnetization
Broyden mixing:
rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.58912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
1.1394 1.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2768.17652286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73543348
PAW double counting = 4736.79470253 -4675.31914609
entropy T*S EENTRO = 0.02205972
eigenvalues EBANDS = -607.51227003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87830432 eV
energy without entropy = -90.90036404 energy(sigma->0) = -90.88565756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3759338E+00 (-0.5548385E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0449717 magnetization
Broyden mixing:
rms(total) = 0.16656E+00 rms(broyden)= 0.16654E+00
rms(prec ) = 0.22563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2030 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2783.09105759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97899428
PAW double counting = 5460.09846697 -5398.62531865
entropy T*S EENTRO = 0.01955346
eigenvalues EBANDS = -593.46044788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50237049 eV
energy without entropy = -90.52192394 energy(sigma->0) = -90.50888830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8176825E-01 (-0.1327752E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0483452 magnetization
Broyden mixing:
rms(total) = 0.42303E-01 rms(broyden)= 0.42281E-01
rms(prec ) = 0.83282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
2.3887 1.1093 1.1093 1.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2798.83579624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00008987
PAW double counting = 5766.51596471 -5705.09856571
entropy T*S EENTRO = 0.01842521
eigenvalues EBANDS = -578.59815902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42060224 eV
energy without entropy = -90.43902745 energy(sigma->0) = -90.42674397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4599375E-02 (-0.4738182E-02)
number of electron 49.9999903 magnetization
augmentation part 2.0372309 magnetization
Broyden mixing:
rms(total) = 0.32238E-01 rms(broyden)= 0.32224E-01
rms(prec ) = 0.53729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
2.2845 2.2845 0.9230 1.1289 1.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2807.54002990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37221619
PAW double counting = 5803.83427960 -5742.43226338
entropy T*S EENTRO = 0.01771385
eigenvalues EBANDS = -570.24535815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41600286 eV
energy without entropy = -90.43371671 energy(sigma->0) = -90.42190748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4042716E-02 (-0.7926742E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0407287 magnetization
Broyden mixing:
rms(total) = 0.12197E-01 rms(broyden)= 0.12195E-01
rms(prec ) = 0.30597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
2.6613 1.9447 1.0070 1.2363 1.2244 1.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2808.16680361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30192084
PAW double counting = 5746.85357202 -5685.41643703
entropy T*S EENTRO = 0.01746569
eigenvalues EBANDS = -569.58720241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42004558 eV
energy without entropy = -90.43751127 energy(sigma->0) = -90.42586747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3339884E-02 (-0.6413220E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0444188 magnetization
Broyden mixing:
rms(total) = 0.12935E-01 rms(broyden)= 0.12926E-01
rms(prec ) = 0.22899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
2.6017 2.6017 0.9520 1.1254 1.1254 1.0772 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2810.63695832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38113589
PAW double counting = 5749.96114538 -5688.51404690
entropy T*S EENTRO = 0.01708840
eigenvalues EBANDS = -567.20918885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42338546 eV
energy without entropy = -90.44047386 energy(sigma->0) = -90.42908159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2468598E-02 (-0.1474759E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0427316 magnetization
Broyden mixing:
rms(total) = 0.76188E-02 rms(broyden)= 0.76174E-02
rms(prec ) = 0.14614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
3.2417 2.5810 1.9154 0.9237 1.0864 1.0864 1.1080 1.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2811.57600440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37637828
PAW double counting = 5734.15289972 -5672.70405109
entropy T*S EENTRO = 0.01699475
eigenvalues EBANDS = -566.26951025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42585406 eV
energy without entropy = -90.44284881 energy(sigma->0) = -90.43151898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3174881E-02 (-0.1541946E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0411626 magnetization
Broyden mixing:
rms(total) = 0.68967E-02 rms(broyden)= 0.68932E-02
rms(prec ) = 0.10147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
4.3319 2.4207 2.4207 1.1500 1.1500 1.0527 0.8771 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2813.01713655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41146484
PAW double counting = 5743.10988338 -5681.66142098
entropy T*S EENTRO = 0.01680124
eigenvalues EBANDS = -564.86605980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42902894 eV
energy without entropy = -90.44583018 energy(sigma->0) = -90.43462935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1611341E-02 (-0.3156655E-04)
number of electron 49.9999903 magnetization
augmentation part 2.0403298 magnetization
Broyden mixing:
rms(total) = 0.54666E-02 rms(broyden)= 0.54657E-02
rms(prec ) = 0.77557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
4.7820 2.5054 2.5054 1.0608 1.0608 1.1335 1.1335 1.0615 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2813.51868640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42560146
PAW double counting = 5746.49993925 -5685.05341135
entropy T*S EENTRO = 0.01670145
eigenvalues EBANDS = -564.37822363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43064028 eV
energy without entropy = -90.44734173 energy(sigma->0) = -90.43620743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1327348E-02 (-0.1072005E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0425408 magnetization
Broyden mixing:
rms(total) = 0.38357E-02 rms(broyden)= 0.38296E-02
rms(prec ) = 0.53939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
5.8478 2.8128 2.6171 1.7441 1.0218 1.0218 1.1065 1.1065 0.9938 0.9938
0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2813.43046872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41096150
PAW double counting = 5740.42354574 -5678.97260205
entropy T*S EENTRO = 0.01670821
eigenvalues EBANDS = -564.45755124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43196763 eV
energy without entropy = -90.44867584 energy(sigma->0) = -90.43753703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.8595964E-03 (-0.1497022E-04)
number of electron 49.9999903 magnetization
augmentation part 2.0424662 magnetization
Broyden mixing:
rms(total) = 0.32049E-02 rms(broyden)= 0.32047E-02
rms(prec ) = 0.40119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
6.3932 3.0066 2.3009 2.3009 1.0126 1.0126 1.1216 1.1216 1.0375 1.0375
0.9795 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2813.49187663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40910479
PAW double counting = 5741.22251121 -5679.77252822
entropy T*S EENTRO = 0.01672208
eigenvalues EBANDS = -564.39419938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43282723 eV
energy without entropy = -90.44954930 energy(sigma->0) = -90.43840125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3082001E-03 (-0.6932262E-05)
number of electron 49.9999903 magnetization
augmentation part 2.0424469 magnetization
Broyden mixing:
rms(total) = 0.19402E-02 rms(broyden)= 0.19398E-02
rms(prec ) = 0.24823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9442
6.9569 3.5178 2.5248 2.2797 1.7930 1.0532 1.0532 1.1381 1.1381 1.0218
1.0218 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2813.43304276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40410374
PAW double counting = 5741.30865042 -5679.85779375
entropy T*S EENTRO = 0.01669605
eigenvalues EBANDS = -564.44918805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43313543 eV
energy without entropy = -90.44983148 energy(sigma->0) = -90.43870078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2106741E-03 (-0.1048963E-04)
number of electron 49.9999903 magnetization
augmentation part 2.0416262 magnetization
Broyden mixing:
rms(total) = 0.95838E-03 rms(broyden)= 0.95632E-03
rms(prec ) = 0.11967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
7.2470 4.0242 2.6299 2.1568 1.7618 1.0394 1.0394 1.1122 1.1122 1.1044
1.1044 0.9711 0.8499 0.7684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2813.50736251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40934101
PAW double counting = 5745.80441024 -5684.35481952
entropy T*S EENTRO = 0.01667395
eigenvalues EBANDS = -564.37902821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43334610 eV
energy without entropy = -90.45002005 energy(sigma->0) = -90.43890408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2384044E-04 (-0.1148449E-05)
number of electron 49.9999903 magnetization
augmentation part 2.0416658 magnetization
Broyden mixing:
rms(total) = 0.95661E-03 rms(broyden)= 0.95649E-03
rms(prec ) = 0.11553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8915
7.3577 4.0094 2.6304 2.0249 2.0249 1.0791 1.0791 1.1661 1.1661 1.1678
1.1678 0.9764 0.8657 0.8284 0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2813.49378694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40850268
PAW double counting = 5745.13864860 -5683.68894184
entropy T*S EENTRO = 0.01668629
eigenvalues EBANDS = -564.39191766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43336994 eV
energy without entropy = -90.45005623 energy(sigma->0) = -90.43893204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3596038E-04 (-0.8037846E-06)
number of electron 49.9999903 magnetization
augmentation part 2.0417361 magnetization
Broyden mixing:
rms(total) = 0.74789E-03 rms(broyden)= 0.74778E-03
rms(prec ) = 0.94401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9144
7.5539 4.2784 2.6346 2.6346 2.0877 1.0723 1.0723 1.1092 1.1092 1.2467
1.1639 1.1639 0.8948 0.8948 0.9071 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2813.49015322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40859008
PAW double counting = 5744.03178362 -5682.58220359
entropy T*S EENTRO = 0.01670013
eigenvalues EBANDS = -564.39556184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43340590 eV
energy without entropy = -90.45010603 energy(sigma->0) = -90.43897261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1703959E-04 (-0.4564070E-06)
number of electron 49.9999903 magnetization
augmentation part 2.0417503 magnetization
Broyden mixing:
rms(total) = 0.38086E-03 rms(broyden)= 0.38077E-03
rms(prec ) = 0.48367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
7.6830 4.6318 2.7759 2.7759 2.0784 1.6060 1.0857 1.0857 1.1370 1.1370
1.1144 1.1144 0.9401 0.9401 0.8731 0.8731 0.7442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2813.47653522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40792013
PAW double counting = 5743.33476624 -5681.88503985
entropy T*S EENTRO = 0.01669370
eigenvalues EBANDS = -564.40866687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43342294 eV
energy without entropy = -90.45011664 energy(sigma->0) = -90.43898751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4017794E-05 (-0.9197955E-06)
number of electron 49.9999903 magnetization
augmentation part 2.0417503 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.94228774
-Hartree energ DENC = -2813.46659646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40730397
PAW double counting = 5743.12285199 -5681.67288902
entropy T*S EENTRO = 0.01668524
eigenvalues EBANDS = -564.41822161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43342696 eV
energy without entropy = -90.45011219 energy(sigma->0) = -90.43898870
--------------------------------------------------------------------------------------------------------
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 -79.6856 2 -79.7625 3 -79.6695 4 -79.6163 5 -93.1016
6 -93.1164 7 -92.9681 8 -92.9129 9 -39.6446 10 -39.6307
11 -39.6650 12 -39.6430 13 -39.6340 14 -39.5625 15 -39.7874
16 -39.8813 17 -39.9740 18 -43.8992
E-fermi : -5.8033 XC(G=0): -2.6560 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2113 2.00000
2 -24.0289 2.00000
3 -23.7025 2.00000
4 -23.3545 2.00000
5 -14.1165 2.00000
6 -13.4375 2.00000
7 -12.6477 2.00000
8 -11.6198 2.00000
9 -10.6200 2.00000
10 -9.7298 2.00000
11 -9.4681 2.00000
12 -9.2612 2.00000
13 -9.0477 2.00000
14 -8.6186 2.00000
15 -8.4706 2.00000
16 -8.2303 2.00000
17 -7.9392 2.00000
18 -7.7787 2.00000
19 -7.1411 2.00000
20 -6.9187 2.00000
21 -6.7715 2.00000
22 -6.5844 2.00000
23 -6.3282 2.00131
24 -6.2061 2.01527
25 -5.9645 1.98320
26 -0.0269 0.00000
27 0.0445 0.00000
28 0.5341 0.00000
29 0.6493 0.00000
30 0.7230 0.00000
31 1.0804 0.00000
32 1.3724 0.00000
33 1.4941 0.00000
34 1.6327 0.00000
35 1.6517 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0295 2.00000
3 -23.7029 2.00000
4 -23.3550 2.00000
5 -14.1167 2.00000
6 -13.4378 2.00000
7 -12.6483 2.00000
8 -11.6202 2.00000
9 -10.6197 2.00000
10 -9.7295 2.00000
11 -9.4706 2.00000
12 -9.2617 2.00000
13 -9.0476 2.00000
14 -8.6190 2.00000
15 -8.4706 2.00000
16 -8.2300 2.00000
17 -7.9403 2.00000
18 -7.7793 2.00000
19 -7.1434 2.00000
20 -6.9206 2.00000
21 -6.7721 2.00000
22 -6.5853 2.00000
23 -6.3304 2.00124
24 -6.2009 2.01662
25 -5.9696 1.99542
26 0.0027 0.00000
27 0.1457 0.00000
28 0.5789 0.00000
29 0.6661 0.00000
30 0.7702 0.00000
31 0.9211 0.00000
32 1.2351 0.00000
33 1.4305 0.00000
34 1.6173 0.00000
35 1.6927 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0294 2.00000
3 -23.7029 2.00000
4 -23.3550 2.00000
5 -14.1164 2.00000
6 -13.4376 2.00000
7 -12.6492 2.00000
8 -11.6205 2.00000
9 -10.6180 2.00000
10 -9.7306 2.00000
11 -9.4688 2.00000
12 -9.2621 2.00000
13 -9.0475 2.00000
14 -8.6175 2.00000
15 -8.4740 2.00000
16 -8.2324 2.00000
17 -7.9433 2.00000
18 -7.7788 2.00000
19 -7.1402 2.00000
20 -6.9209 2.00000
21 -6.7755 2.00000
22 -6.5836 2.00000
23 -6.3244 2.00143
24 -6.2064 2.01519
25 -5.9600 1.97151
26 -0.0087 0.00000
27 0.0636 0.00000
28 0.5014 0.00000
29 0.6606 0.00000
30 0.9553 0.00000
31 0.9690 0.00000
32 1.0803 0.00000
33 1.4168 0.00000
34 1.5665 0.00000
35 1.7028 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2119 2.00000
2 -24.0295 2.00000
3 -23.7029 2.00000
4 -23.3549 2.00000
5 -14.1168 2.00000
6 -13.4375 2.00000
7 -12.6482 2.00000
8 -11.6206 2.00000
9 -10.6199 2.00000
10 -9.7304 2.00000
11 -9.4693 2.00000
12 -9.2630 2.00000
13 -9.0461 2.00000
14 -8.6175 2.00000
15 -8.4712 2.00000
16 -8.2318 2.00000
17 -7.9405 2.00000
18 -7.7792 2.00000
19 -7.1425 2.00000
20 -6.9176 2.00000
21 -6.7725 2.00000
22 -6.5843 2.00000
23 -6.3300 2.00125
24 -6.2083 2.01474
25 -5.9652 1.98495
26 -0.0020 0.00000
27 0.1629 0.00000
28 0.4707 0.00000
29 0.6770 0.00000
30 0.7799 0.00000
31 0.9939 0.00000
32 1.1812 0.00000
33 1.4092 0.00000
34 1.5775 0.00000
35 1.6601 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0294 2.00000
3 -23.7030 2.00000
4 -23.3549 2.00000
5 -14.1164 2.00000
6 -13.4376 2.00000
7 -12.6494 2.00000
8 -11.6202 2.00000
9 -10.6174 2.00000
10 -9.7299 2.00000
11 -9.4709 2.00000
12 -9.2621 2.00000
13 -9.0468 2.00000
14 -8.6174 2.00000
15 -8.4738 2.00000
16 -8.2316 2.00000
17 -7.9437 2.00000
18 -7.7787 2.00000
19 -7.1420 2.00000
20 -6.9215 2.00000
21 -6.7752 2.00000
22 -6.5839 2.00000
23 -6.3260 2.00137
24 -6.2005 2.01673
25 -5.9643 1.98260
26 0.0190 0.00000
27 0.1278 0.00000
28 0.5888 0.00000
29 0.7206 0.00000
30 0.8431 0.00000
31 1.0253 0.00000
32 1.1949 0.00000
33 1.2607 0.00000
34 1.4732 0.00000
35 1.5493 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0293 2.00000
3 -23.7029 2.00000
4 -23.3550 2.00000
5 -14.1165 2.00000
6 -13.4373 2.00000
7 -12.6495 2.00000
8 -11.6205 2.00000
9 -10.6176 2.00000
10 -9.7307 2.00000
11 -9.4695 2.00000
12 -9.2635 2.00000
13 -9.0455 2.00000
14 -8.6159 2.00000
15 -8.4743 2.00000
16 -8.2334 2.00000
17 -7.9439 2.00000
18 -7.7788 2.00000
19 -7.1408 2.00000
20 -6.9187 2.00000
21 -6.7756 2.00000
22 -6.5827 2.00000
23 -6.3257 2.00138
24 -6.2077 2.01487
25 -5.9597 1.97053
26 0.0282 0.00000
27 0.1359 0.00000
28 0.5177 0.00000
29 0.6903 0.00000
30 0.8251 0.00000
31 1.0181 0.00000
32 1.1050 0.00000
33 1.2933 0.00000
34 1.4598 0.00000
35 1.7464 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2117 2.00000
2 -24.0294 2.00000
3 -23.7028 2.00000
4 -23.3551 2.00000
5 -14.1168 2.00000
6 -13.4375 2.00000
7 -12.6484 2.00000
8 -11.6203 2.00000
9 -10.6192 2.00000
10 -9.7296 2.00000
11 -9.4712 2.00000
12 -9.2632 2.00000
13 -9.0455 2.00000
14 -8.6173 2.00000
15 -8.4709 2.00000
16 -8.2309 2.00000
17 -7.9410 2.00000
18 -7.7794 2.00000
19 -7.1442 2.00000
20 -6.9185 2.00000
21 -6.7721 2.00000
22 -6.5845 2.00000
23 -6.3316 2.00120
24 -6.2022 2.01628
25 -5.9693 1.99460
26 0.0151 0.00000
27 0.2417 0.00000
28 0.6151 0.00000
29 0.6722 0.00000
30 0.8044 0.00000
31 0.9828 0.00000
32 1.1892 0.00000
33 1.2643 0.00000
34 1.3930 0.00000
35 1.5637 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2115 2.00000
2 -24.0290 2.00000
3 -23.7024 2.00000
4 -23.3546 2.00000
5 -14.1163 2.00000
6 -13.4371 2.00000
7 -12.6493 2.00000
8 -11.6199 2.00000
9 -10.6167 2.00000
10 -9.7297 2.00000
11 -9.4712 2.00000
12 -9.2632 2.00000
13 -9.0445 2.00000
14 -8.6153 2.00000
15 -8.4737 2.00000
16 -8.2321 2.00000
17 -7.9439 2.00000
18 -7.7784 2.00000
19 -7.1421 2.00000
20 -6.9189 2.00000
21 -6.7749 2.00000
22 -6.5827 2.00000
23 -6.3266 2.00135
24 -6.2012 2.01653
25 -5.9634 1.98044
26 0.0522 0.00000
27 0.1937 0.00000
28 0.5837 0.00000
29 0.6659 0.00000
30 0.9429 0.00000
31 1.0871 0.00000
32 1.1413 0.00000
33 1.2829 0.00000
34 1.4224 0.00000
35 1.5431 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
13.680 -16.761 -0.040 -0.019 0.003 0.051 0.024 -0.004
-16.761 20.567 0.051 0.025 -0.004 -0.065 -0.031 0.005
-0.040 0.051 -10.246 0.014 -0.038 12.656 -0.019 0.050
-0.019 0.025 0.014 -10.253 0.064 -0.019 12.666 -0.085
0.003 -0.004 -0.038 0.064 -10.344 0.050 -0.085 12.787
0.051 -0.065 12.656 -0.019 0.050 -15.552 0.026 -0.068
0.024 -0.031 -0.019 12.666 -0.085 0.026 -15.565 0.115
-0.004 0.005 0.050 -0.085 12.787 -0.068 0.115 -15.729
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.140 0.066 -0.010 0.056 0.027 -0.004
0.575 0.140 0.131 0.062 -0.009 0.026 0.012 -0.002
0.140 0.131 2.265 -0.027 0.075 0.277 -0.019 0.052
0.066 0.062 -0.027 2.295 -0.128 -0.019 0.290 -0.088
-0.010 -0.009 0.075 -0.128 2.464 0.052 -0.088 0.412
0.056 0.026 0.277 -0.019 0.052 0.038 -0.006 0.015
0.027 0.012 -0.019 0.290 -0.088 -0.006 0.043 -0.025
-0.004 -0.002 0.052 -0.088 0.412 0.015 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 1.26113 900.42474 -56.74561 -54.37359 -55.31846 -601.55813
Hartree 727.14804 1344.74734 741.59465 -53.72995 -26.98012 -425.62502
E(xc) -204.13385 -203.60602 -204.44935 0.04235 -0.05412 -0.37603
Local -1302.02146 -2802.85903 -1279.45848 114.02519 78.11269 1010.76321
n-local 17.09573 16.59217 16.06541 0.59540 -0.68195 -0.29659
augment 6.84090 6.71463 8.17230 -0.48728 0.31060 0.69980
Kinetic 743.22732 727.71076 764.50944 -6.20617 4.54601 16.34986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0491410 -2.7423584 -2.7785780 -0.1340535 -0.0653464 -0.0428972
in kB -4.8852645 -4.3937444 -4.4517746 -0.2147774 -0.1046966 -0.0687290
external PRESSURE = -4.5769278 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.172E+03 0.567E+02 0.306E+02 -.189E+03 -.646E+02 -.113E+01 0.165E+02 0.788E+01 -.163E-03 0.712E-04 0.567E-03
-.548E+02 -.378E+02 0.141E+03 0.502E+02 0.329E+02 -.157E+03 0.460E+01 0.497E+01 0.166E+02 0.559E-03 0.354E-03 0.536E-03
0.136E+02 0.516E+02 -.127E+03 -.708E+00 -.528E+02 0.136E+03 -.129E+02 0.128E+01 -.905E+01 -.193E-04 -.220E-03 0.186E-03
0.106E+03 -.164E+03 0.192E+02 -.140E+03 0.174E+03 -.317E+02 0.346E+02 -.998E+01 0.125E+02 -.710E-03 0.675E-03 0.203E-03
0.110E+03 0.134E+03 -.210E+00 -.113E+03 -.136E+03 -.498E-01 0.286E+01 0.219E+01 0.213E+00 -.464E-03 -.145E-03 0.542E-03
-.157E+03 0.659E+02 0.157E+02 0.161E+03 -.668E+02 -.151E+02 -.376E+01 0.743E+00 -.497E+00 0.931E-03 -.133E-02 0.839E-03
0.818E+02 -.268E+02 -.144E+03 -.832E+02 0.281E+02 0.146E+03 0.151E+01 -.133E+01 -.276E+01 -.133E-03 0.689E-03 -.256E-03
-.206E+02 -.145E+03 0.400E+02 0.199E+02 0.148E+03 -.401E+02 0.620E+00 -.309E+01 0.228E-01 -.161E-03 0.204E-02 0.960E-04
0.963E+01 0.437E+02 -.240E+02 -.968E+01 -.464E+02 0.257E+02 0.491E-01 0.271E+01 -.168E+01 -.597E-04 -.805E-04 0.745E-04
0.441E+02 0.130E+02 0.280E+02 -.466E+02 -.129E+02 -.299E+02 0.246E+01 -.187E+00 0.198E+01 -.601E-04 -.259E-04 0.791E-04
-.327E+02 0.293E+02 0.316E+02 0.342E+02 -.312E+02 -.338E+02 -.153E+01 0.180E+01 0.221E+01 0.908E-04 -.116E-03 -.391E-04
-.417E+02 -.145E+00 -.310E+02 0.436E+02 0.769E+00 0.336E+02 -.182E+01 -.636E+00 -.248E+01 0.795E-04 -.175E-04 0.112E-03
0.481E+02 0.246E+01 -.193E+02 -.512E+02 -.289E+01 0.197E+02 0.315E+01 0.450E+00 -.421E+00 -.333E-04 0.446E-04 0.198E-04
-.114E+02 -.115E+02 -.463E+02 0.130E+02 0.120E+02 0.490E+02 -.154E+01 -.543E+00 -.270E+01 -.606E-05 0.609E-04 0.353E-04
0.298E+02 -.232E+02 0.229E+02 -.327E+02 0.240E+02 -.238E+02 0.295E+01 -.688E+00 0.827E+00 -.663E-05 0.109E-03 -.390E-05
-.266E+02 -.270E+02 0.259E+02 0.287E+02 0.285E+02 -.278E+02 -.208E+01 -.143E+01 0.189E+01 -.446E-05 0.105E-03 -.377E-04
-.187E+02 -.286E+02 -.248E+02 0.192E+02 0.296E+02 0.276E+02 -.525E+00 -.974E+00 -.277E+01 -.153E-04 0.102E-03 0.517E-04
-.703E+02 -.562E+02 0.120E+02 0.776E+02 0.596E+02 -.137E+02 -.733E+01 -.337E+01 0.177E+01 -.578E-03 -.137E-03 0.163E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.844E+01 -.235E+02 -.284E-13 -.426E-13 -.249E-13 0.202E+02 0.844E+01 0.235E+02 -.753E-03 0.218E-02 0.317E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65335 2.51294 4.76568 0.060002 0.050208 -0.029491
5.55635 4.76224 3.55261 -0.001304 0.090491 -0.030978
3.25828 3.77793 6.69123 0.008166 0.069955 0.049541
2.67260 6.43157 6.28104 -0.004065 -0.036277 -0.016460
3.27417 2.50973 5.65558 -0.018603 -0.043019 -0.046549
5.97567 3.35324 4.27428 0.020288 -0.103053 0.058434
2.57106 5.14252 7.30876 0.044375 -0.049971 0.010517
5.37340 6.39384 3.65047 -0.139432 -0.012796 -0.037711
3.25118 1.24719 6.43902 0.000263 -0.006971 0.017271
2.11263 2.59948 4.72884 -0.023192 -0.003965 -0.018872
6.67683 2.52537 3.26483 0.008365 -0.047419 -0.011046
6.83660 3.65892 5.45133 0.004078 -0.012301 0.030504
1.11563 4.92858 7.50324 -0.027987 0.016345 0.003347
3.29715 5.40418 8.58158 -0.015067 0.025046 0.015376
3.97544 6.73150 3.25577 0.048898 0.046610 -0.025456
6.35499 7.06869 2.75924 0.017110 0.011349 -0.021496
5.59671 6.87094 5.05541 -0.001757 -0.020048 0.033782
3.54881 6.80631 6.09166 0.019863 0.025816 0.019286
-----------------------------------------------------------------------------------
total drift: 0.014719 0.008323 0.011515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4334269587 eV
energy without entropy= -90.4501121946 energy(sigma->0) = -90.43898870
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.234 2.978 0.005 4.216
3 1.235 2.978 0.004 4.217
4 1.246 2.944 0.011 4.201
5 0.671 0.959 0.310 1.940
6 0.671 0.960 0.310 1.940
7 0.675 0.961 0.300 1.935
8 0.687 0.979 0.205 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 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 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.954
User time (sec): 159.030
System time (sec): 0.924
Elapsed time (sec): 160.138
Maximum memory used (kb): 888284.
Average memory used (kb): N/A
Minor page faults: 175479
Major page faults: 0
Voluntary context switches: 3273