./iterations/neb0_image07_iter204_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:00:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.233 0.495- 5 1.64 6 1.64
2 0.598 0.463 0.422- 6 1.64 8 1.64
3 0.307 0.349 0.678- 7 1.65 5 1.65
4 0.352 0.547 0.504- 7 1.65 8 1.66
5 0.334 0.218 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.302 0.452- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.653- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.591 0.435- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.345 0.099 0.667- 5 1.48
10 0.222 0.208 0.482- 5 1.49
11 0.662 0.235 0.327- 6 1.49
12 0.714 0.288 0.563- 6 1.49
13 0.148 0.550 0.652- 7 1.49
14 0.368 0.581 0.759- 7 1.49
15 0.344 0.913 0.500- 18 0.75
16 0.468 0.639 0.298- 8 1.48
17 0.559 0.693 0.524- 8 1.49
18 0.316 0.855 0.539- 15 0.75
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)
0.473216970 0.232532420 0.495423020
0.598257560 0.462677420 0.422266410
0.307024320 0.348823640 0.678239590
0.351869150 0.546601700 0.504063250
0.333531110 0.218441620 0.580387360
0.615669950 0.301787620 0.451571320
0.290901090 0.510597870 0.652696140
0.495824150 0.590722330 0.435188210
0.344519560 0.098802140 0.667423680
0.221572420 0.208317650 0.482361090
0.661861580 0.234592790 0.326876650
0.713858540 0.287503490 0.562767000
0.147665300 0.549835870 0.651825390
0.368140080 0.581069030 0.758932560
0.344086160 0.913001010 0.500289320
0.467815140 0.639392240 0.298006420
0.558654350 0.692522990 0.523710870
0.315618510 0.855295990 0.539029530
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)
0.47321697 0.23253242 0.49542302
0.59825756 0.46267742 0.42226641
0.30702432 0.34882364 0.67823959
0.35186915 0.54660170 0.50406325
0.33353111 0.21844162 0.58038736
0.61566995 0.30178762 0.45157132
0.29090109 0.51059787 0.65269614
0.49582415 0.59072233 0.43518821
0.34451956 0.09880214 0.66742368
0.22157242 0.20831765 0.48236109
0.66186158 0.23459279 0.32687665
0.71385854 0.28750349 0.56276700
0.14766530 0.54983587 0.65182539
0.36814008 0.58106903 0.75893256
0.34408616 0.91300101 0.50028932
0.46781514 0.63939224 0.29800642
0.55865435 0.69252299 0.52371087
0.31561851 0.85529599 0.53902953
position of ions in cartesian coordinates (Angst):
4.73216970 2.32532420 4.95423020
5.98257560 4.62677420 4.22266410
3.07024320 3.48823640 6.78239590
3.51869150 5.46601700 5.04063250
3.33531110 2.18441620 5.80387360
6.15669950 3.01787620 4.51571320
2.90901090 5.10597870 6.52696140
4.95824150 5.90722330 4.35188210
3.44519560 0.98802140 6.67423680
2.21572420 2.08317650 4.82361090
6.61861580 2.34592790 3.26876650
7.13858540 2.87503490 5.62767000
1.47665300 5.49835870 6.51825390
3.68140080 5.81069030 7.58932560
3.44086160 9.13001010 5.00289320
4.67815140 6.39392240 2.98006420
5.58654350 6.92522990 5.23710870
3.15618510 8.55295990 5.39029530
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3709512E+03 (-0.1432098E+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 = 1099.70587912
-Hartree energ DENC = -2891.61675749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13730304
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00200823
eigenvalues EBANDS = -269.99805883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.95117560 eV
energy without entropy = 370.95318383 energy(sigma->0) = 370.95184501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3674657E+03 (-0.3551985E+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 = 1099.70587912
-Hartree energ DENC = -2891.61675749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13730304
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00966828
eigenvalues EBANDS = -637.47544473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48546621 eV
energy without entropy = 3.47579792 energy(sigma->0) = 3.48224345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1000142E+03 (-0.9971122E+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 = 1099.70587912
-Hartree energ DENC = -2891.61675749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13730304
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01509867
eigenvalues EBANDS = -737.49503438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.52869305 eV
energy without entropy = -96.54379172 energy(sigma->0) = -96.53372594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4549859E+01 (-0.4537143E+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 = 1099.70587912
-Hartree energ DENC = -2891.61675749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13730304
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01872785
eigenvalues EBANDS = -742.04852249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07855199 eV
energy without entropy = -101.09727983 energy(sigma->0) = -101.08479460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9121712E-01 (-0.9116145E-01)
number of electron 49.9999982 magnetization
augmentation part 2.6909222 magnetization
Broyden mixing:
rms(total) = 0.22607E+01 rms(broyden)= 0.22598E+01
rms(prec ) = 0.27627E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -2891.61675749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13730304
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01840269
eigenvalues EBANDS = -742.13941445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16976911 eV
energy without entropy = -101.18817179 energy(sigma->0) = -101.17590334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8595493E+01 (-0.3068246E+01)
number of electron 49.9999986 magnetization
augmentation part 2.1226222 magnetization
Broyden mixing:
rms(total) = 0.11832E+01 rms(broyden)= 0.11829E+01
rms(prec ) = 0.13152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -2992.96210784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93792590
PAW double counting = 3146.09536117 -3084.46930649
entropy T*S EENTRO = 0.01979200
eigenvalues EBANDS = -637.53697098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57427592 eV
energy without entropy = -92.59406793 energy(sigma->0) = -92.58087326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8458206E+00 (-0.1726605E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0372179 magnetization
Broyden mixing:
rms(total) = 0.47933E+00 rms(broyden)= 0.47926E+00
rms(prec ) = 0.58288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1146 1.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3019.24287530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09237905
PAW double counting = 4842.80615145 -4781.29894724
entropy T*S EENTRO = 0.01797644
eigenvalues EBANDS = -612.44417004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72845534 eV
energy without entropy = -91.74643178 energy(sigma->0) = -91.73444748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3719798E+00 (-0.5352731E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0570654 magnetization
Broyden mixing:
rms(total) = 0.16204E+00 rms(broyden)= 0.16203E+00
rms(prec ) = 0.22098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1956 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3034.79375031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38153932
PAW double counting = 5608.02832941 -5546.52987282
entropy T*S EENTRO = 0.01587683
eigenvalues EBANDS = -597.79962830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35647555 eV
energy without entropy = -91.37235238 energy(sigma->0) = -91.36176783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8107581E-01 (-0.1290032E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0585557 magnetization
Broyden mixing:
rms(total) = 0.41944E-01 rms(broyden)= 0.41924E-01
rms(prec ) = 0.84663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
2.4350 1.0949 1.0949 1.6638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3050.52876518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37858761
PAW double counting = 5905.17231555 -5843.72843991
entropy T*S EENTRO = 0.01535578
eigenvalues EBANDS = -582.92548390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27539974 eV
energy without entropy = -91.29075552 energy(sigma->0) = -91.28051834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8662793E-02 (-0.4048257E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0487412 magnetization
Broyden mixing:
rms(total) = 0.28873E-01 rms(broyden)= 0.28862E-01
rms(prec ) = 0.52324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.4987 2.4987 0.9602 1.1641 1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3060.09998856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75176175
PAW double counting = 5918.90446603 -5857.47309706
entropy T*S EENTRO = 0.01577319
eigenvalues EBANDS = -573.70668261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26673695 eV
energy without entropy = -91.28251014 energy(sigma->0) = -91.27199468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4416360E-02 (-0.1186359E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0554969 magnetization
Broyden mixing:
rms(total) = 0.14562E-01 rms(broyden)= 0.14554E-01
rms(prec ) = 0.29781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
2.7380 2.0345 1.6460 0.9651 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3061.73699364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67352895
PAW double counting = 5837.98916331 -5776.51279677
entropy T*S EENTRO = 0.01604836
eigenvalues EBANDS = -572.04113383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27115331 eV
energy without entropy = -91.28720167 energy(sigma->0) = -91.27650276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2723049E-02 (-0.2352202E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0547043 magnetization
Broyden mixing:
rms(total) = 0.91031E-02 rms(broyden)= 0.91024E-02
rms(prec ) = 0.18734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8056
3.7052 2.5559 2.0764 1.1536 1.1536 0.9580 1.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3064.49235186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77381502
PAW double counting = 5861.21514319 -5799.73960168
entropy T*S EENTRO = 0.01590602
eigenvalues EBANDS = -569.38781736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27387636 eV
energy without entropy = -91.28978238 energy(sigma->0) = -91.27917837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4038345E-02 (-0.1795530E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0534927 magnetization
Broyden mixing:
rms(total) = 0.53651E-02 rms(broyden)= 0.53625E-02
rms(prec ) = 0.96448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
3.7506 2.4021 2.2201 0.9383 1.1195 1.1195 1.1149 1.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3066.36344489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78864155
PAW double counting = 5856.66432946 -5795.18425506
entropy T*S EENTRO = 0.01586042
eigenvalues EBANDS = -567.54007650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27791470 eV
energy without entropy = -91.29377513 energy(sigma->0) = -91.28320151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2324441E-02 (-0.5199597E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0542916 magnetization
Broyden mixing:
rms(total) = 0.35177E-02 rms(broyden)= 0.35161E-02
rms(prec ) = 0.65549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
5.0342 2.4617 2.4617 0.9188 1.0247 1.2336 1.2336 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3066.61494138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78590138
PAW double counting = 5857.71982579 -5796.23987943
entropy T*S EENTRO = 0.01610414
eigenvalues EBANDS = -567.28827997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28023915 eV
energy without entropy = -91.29634329 energy(sigma->0) = -91.28560719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2276727E-02 (-0.4404003E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0531978 magnetization
Broyden mixing:
rms(total) = 0.32339E-02 rms(broyden)= 0.32320E-02
rms(prec ) = 0.48336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8880
5.8724 2.7533 2.1187 2.0373 1.1267 1.1267 0.9400 0.9400 0.9825 0.9825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3067.08266131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79566118
PAW double counting = 5863.96866379 -5802.49287541
entropy T*S EENTRO = 0.01614672
eigenvalues EBANDS = -566.82848116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28251587 eV
energy without entropy = -91.29866259 energy(sigma->0) = -91.28789811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9744431E-03 (-0.1216211E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0533373 magnetization
Broyden mixing:
rms(total) = 0.13945E-02 rms(broyden)= 0.13939E-02
rms(prec ) = 0.24497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9960
6.7708 3.0985 2.5232 1.9303 1.2070 0.9476 1.0191 1.1650 1.1650 1.0645
1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3067.03665561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78698515
PAW double counting = 5861.03559209 -5799.55866088
entropy T*S EENTRO = 0.01606141
eigenvalues EBANDS = -566.86784279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28349032 eV
energy without entropy = -91.29955173 energy(sigma->0) = -91.28884412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.8447690E-03 (-0.1622172E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0535903 magnetization
Broyden mixing:
rms(total) = 0.17482E-02 rms(broyden)= 0.17471E-02
rms(prec ) = 0.23030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0115
7.0956 3.4784 2.5549 2.1670 1.5522 1.0567 1.0567 1.1488 1.1488 0.9322
0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3066.99650019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78442926
PAW double counting = 5860.86880729 -5799.39076010
entropy T*S EENTRO = 0.01599269
eigenvalues EBANDS = -566.90733435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28433508 eV
energy without entropy = -91.30032778 energy(sigma->0) = -91.28966598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2035823E-03 (-0.3933416E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0535398 magnetization
Broyden mixing:
rms(total) = 0.76886E-03 rms(broyden)= 0.76842E-03
rms(prec ) = 0.97674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
7.1286 3.4848 2.4637 2.2975 1.4935 1.0512 1.0512 1.1251 1.1251 0.9197
1.0011 1.0011 0.6376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3066.97821608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78276664
PAW double counting = 5859.69681043 -5798.21867724
entropy T*S EENTRO = 0.01606785
eigenvalues EBANDS = -566.92432058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28453867 eV
energy without entropy = -91.30060652 energy(sigma->0) = -91.28989462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.4303105E-04 (-0.1671279E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0536030 magnetization
Broyden mixing:
rms(total) = 0.56336E-03 rms(broyden)= 0.56297E-03
rms(prec ) = 0.76566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9635
7.4417 4.0315 2.6009 2.2962 1.8297 1.0410 1.0410 1.1200 1.1200 1.1096
1.1096 0.9260 0.9260 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3066.96413853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78195984
PAW double counting = 5859.42409151 -5797.94578236
entropy T*S EENTRO = 0.01607115
eigenvalues EBANDS = -566.93781363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28458170 eV
energy without entropy = -91.30065285 energy(sigma->0) = -91.28993875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.8718165E-04 (-0.8341985E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0535106 magnetization
Broyden mixing:
rms(total) = 0.21858E-03 rms(broyden)= 0.21835E-03
rms(prec ) = 0.32064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9823
7.6691 4.5054 2.7036 2.5031 1.9774 1.0761 1.0761 1.1631 1.1631 1.1137
1.1137 0.9226 0.9226 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3066.96720808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78276705
PAW double counting = 5859.80676749 -5798.32859472
entropy T*S EENTRO = 0.01605535
eigenvalues EBANDS = -566.93548628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28466888 eV
energy without entropy = -91.30072423 energy(sigma->0) = -91.29002066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2974647E-04 (-0.4786636E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0534700 magnetization
Broyden mixing:
rms(total) = 0.22014E-03 rms(broyden)= 0.22000E-03
rms(prec ) = 0.29066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
7.7665 4.7761 2.8244 2.5769 1.9855 0.9995 0.9995 1.1679 1.1679 1.3477
1.1468 1.1468 0.9838 0.9838 0.9384 0.7406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3066.96805039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78296684
PAW double counting = 5859.85017353 -5798.37198728
entropy T*S EENTRO = 0.01604431
eigenvalues EBANDS = -566.93487595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28469863 eV
energy without entropy = -91.30074293 energy(sigma->0) = -91.29004673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1096752E-04 (-0.1195631E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0534593 magnetization
Broyden mixing:
rms(total) = 0.11904E-03 rms(broyden)= 0.11902E-03
rms(prec ) = 0.15330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
7.9877 4.9745 3.0710 2.6246 2.1398 1.9524 1.0684 1.0684 1.1918 1.1918
1.0960 1.0960 1.0195 1.0195 0.9424 0.9424 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3066.96876156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78300189
PAW double counting = 5859.86147904 -5798.38337891
entropy T*S EENTRO = 0.01605408
eigenvalues EBANDS = -566.93413444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28470959 eV
energy without entropy = -91.30076367 energy(sigma->0) = -91.29006095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.4726762E-05 (-0.2444351E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0534593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.70587912
-Hartree energ DENC = -3066.97124541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78309315
PAW double counting = 5859.89016849 -5798.41215738
entropy T*S EENTRO = 0.01606551
eigenvalues EBANDS = -566.93166898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28471432 eV
energy without entropy = -91.30077983 energy(sigma->0) = -91.29006949
--------------------------------------------------------------------------------------------------------
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 -79.7253 2 -79.7141 3 -79.6701 4 -79.7438 5 -93.1265
6 -93.1734 7 -93.1547 8 -93.1780 9 -39.6690 10 -39.6240
11 -39.6816 12 -39.6378 13 -39.7532 14 -39.7390 15 -40.5680
16 -39.7649 17 -39.7040 18 -40.5606
E-fermi : -5.7197 XC(G=0): -2.5797 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3391 2.00000
2 -23.8112 2.00000
3 -23.7664 2.00000
4 -23.2489 2.00000
5 -14.2175 2.00000
6 -13.0863 2.00000
7 -12.9577 2.00000
8 -11.0236 2.00000
9 -10.3683 2.00000
10 -9.6217 2.00000
11 -9.3682 2.00000
12 -9.2996 2.00000
13 -9.1898 2.00000
14 -9.0422 2.00000
15 -8.7309 2.00000
16 -8.6435 2.00000
17 -8.1163 2.00000
18 -7.6775 2.00000
19 -7.5149 2.00000
20 -7.2219 2.00000
21 -7.0289 2.00000
22 -6.8942 2.00000
23 -6.2796 2.00055
24 -6.1270 2.01419
25 -5.8772 1.97344
26 0.1873 0.00000
27 0.3561 0.00000
28 0.5424 0.00000
29 0.5891 0.00000
30 0.7106 0.00000
31 1.1684 0.00000
32 1.3819 0.00000
33 1.5149 0.00000
34 1.5473 0.00000
35 1.7588 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3395 2.00000
2 -23.8117 2.00000
3 -23.7668 2.00000
4 -23.2494 2.00000
5 -14.2177 2.00000
6 -13.0867 2.00000
7 -12.9581 2.00000
8 -11.0241 2.00000
9 -10.3669 2.00000
10 -9.6230 2.00000
11 -9.3680 2.00000
12 -9.3008 2.00000
13 -9.1919 2.00000
14 -9.0423 2.00000
15 -8.7301 2.00000
16 -8.6445 2.00000
17 -8.1166 2.00000
18 -7.6788 2.00000
19 -7.5162 2.00000
20 -7.2220 2.00000
21 -7.0299 2.00000
22 -6.8948 2.00000
23 -6.2796 2.00055
24 -6.1263 2.01434
25 -5.8826 1.98722
26 0.3023 0.00000
27 0.3372 0.00000
28 0.4959 0.00000
29 0.7113 0.00000
30 0.7898 0.00000
31 0.9518 0.00000
32 1.2908 0.00000
33 1.4861 0.00000
34 1.5324 0.00000
35 1.7312 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8117 2.00000
3 -23.7670 2.00000
4 -23.2494 2.00000
5 -14.2170 2.00000
6 -13.0885 2.00000
7 -12.9591 2.00000
8 -11.0236 2.00000
9 -10.2972 2.00000
10 -9.6895 2.00000
11 -9.4998 2.00000
12 -9.3341 2.00000
13 -9.2081 2.00000
14 -8.8353 2.00000
15 -8.7283 2.00000
16 -8.6362 2.00000
17 -8.1455 2.00000
18 -7.6776 2.00000
19 -7.5142 2.00000
20 -7.2172 2.00000
21 -7.0413 2.00000
22 -6.9026 2.00000
23 -6.2756 2.00061
24 -6.1268 2.01423
25 -5.8802 1.98136
26 0.2609 0.00000
27 0.2927 0.00000
28 0.5148 0.00000
29 0.5593 0.00000
30 0.9513 0.00000
31 0.9866 0.00000
32 1.3447 0.00000
33 1.5728 0.00000
34 1.7074 0.00000
35 1.8090 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8117 2.00000
3 -23.7668 2.00000
4 -23.2495 2.00000
5 -14.2177 2.00000
6 -13.0866 2.00000
7 -12.9580 2.00000
8 -11.0242 2.00000
9 -10.3682 2.00000
10 -9.6223 2.00000
11 -9.3687 2.00000
12 -9.3002 2.00000
13 -9.1904 2.00000
14 -9.0430 2.00000
15 -8.7317 2.00000
16 -8.6432 2.00000
17 -8.1171 2.00000
18 -7.6783 2.00000
19 -7.5157 2.00000
20 -7.2228 2.00000
21 -7.0281 2.00000
22 -6.8951 2.00000
23 -6.2818 2.00052
24 -6.1270 2.01418
25 -5.8788 1.97772
26 0.2360 0.00000
27 0.4563 0.00000
28 0.5195 0.00000
29 0.7002 0.00000
30 0.7087 0.00000
31 0.7919 0.00000
32 1.3450 0.00000
33 1.4506 0.00000
34 1.6991 0.00000
35 1.7427 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8117 2.00000
3 -23.7668 2.00000
4 -23.2494 2.00000
5 -14.2170 2.00000
6 -13.0887 2.00000
7 -12.9590 2.00000
8 -11.0235 2.00000
9 -10.2954 2.00000
10 -9.6896 2.00000
11 -9.5003 2.00000
12 -9.3346 2.00000
13 -9.2099 2.00000
14 -8.8344 2.00000
15 -8.7271 2.00000
16 -8.6368 2.00000
17 -8.1451 2.00000
18 -7.6779 2.00000
19 -7.5146 2.00000
20 -7.2166 2.00000
21 -7.0418 2.00000
22 -6.9023 2.00000
23 -6.2749 2.00062
24 -6.1258 2.01448
25 -5.8849 1.99290
26 0.2972 0.00000
27 0.3567 0.00000
28 0.4915 0.00000
29 0.6517 0.00000
30 0.9421 0.00000
31 1.0408 0.00000
32 1.3931 0.00000
33 1.4208 0.00000
34 1.5191 0.00000
35 1.6426 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3395 2.00000
2 -23.8116 2.00000
3 -23.7669 2.00000
4 -23.2494 2.00000
5 -14.2170 2.00000
6 -13.0885 2.00000
7 -12.9591 2.00000
8 -11.0234 2.00000
9 -10.2969 2.00000
10 -9.6895 2.00000
11 -9.5000 2.00000
12 -9.3340 2.00000
13 -9.2084 2.00000
14 -8.8353 2.00000
15 -8.7284 2.00000
16 -8.6356 2.00000
17 -8.1458 2.00000
18 -7.6777 2.00000
19 -7.5143 2.00000
20 -7.2172 2.00000
21 -7.0402 2.00000
22 -6.9024 2.00000
23 -6.2771 2.00058
24 -6.1261 2.01440
25 -5.8810 1.98343
26 0.2169 0.00000
27 0.3448 0.00000
28 0.5775 0.00000
29 0.6368 0.00000
30 0.9264 0.00000
31 1.1127 0.00000
32 1.2702 0.00000
33 1.4307 0.00000
34 1.4917 0.00000
35 1.7262 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8117 2.00000
3 -23.7667 2.00000
4 -23.2495 2.00000
5 -14.2178 2.00000
6 -13.0867 2.00000
7 -12.9580 2.00000
8 -11.0241 2.00000
9 -10.3666 2.00000
10 -9.6232 2.00000
11 -9.3681 2.00000
12 -9.3009 2.00000
13 -9.1920 2.00000
14 -9.0427 2.00000
15 -8.7299 2.00000
16 -8.6438 2.00000
17 -8.1170 2.00000
18 -7.6785 2.00000
19 -7.5162 2.00000
20 -7.2220 2.00000
21 -7.0287 2.00000
22 -6.8948 2.00000
23 -6.2810 2.00053
24 -6.1255 2.01455
25 -5.8838 1.99031
26 0.2698 0.00000
27 0.4267 0.00000
28 0.4913 0.00000
29 0.7317 0.00000
30 0.9259 0.00000
31 0.9621 0.00000
32 1.1812 0.00000
33 1.3641 0.00000
34 1.6368 0.00000
35 1.6757 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3390 2.00000
2 -23.8113 2.00000
3 -23.7665 2.00000
4 -23.2491 2.00000
5 -14.2169 2.00000
6 -13.0884 2.00000
7 -12.9588 2.00000
8 -11.0230 2.00000
9 -10.2950 2.00000
10 -9.6893 2.00000
11 -9.5002 2.00000
12 -9.3341 2.00000
13 -9.2100 2.00000
14 -8.8340 2.00000
15 -8.7268 2.00000
16 -8.6359 2.00000
17 -8.1452 2.00000
18 -7.6772 2.00000
19 -7.5142 2.00000
20 -7.2157 2.00000
21 -7.0401 2.00000
22 -6.9015 2.00000
23 -6.2758 2.00060
24 -6.1243 2.01484
25 -5.8853 1.99385
26 0.2376 0.00000
27 0.3917 0.00000
28 0.5387 0.00000
29 0.6658 0.00000
30 1.0816 0.00000
31 1.1868 0.00000
32 1.3729 0.00000
33 1.4340 0.00000
34 1.5053 0.00000
35 1.6678 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
13.689 -16.773 -0.027 -0.020 -0.001 0.034 0.025 0.001
-16.773 20.582 0.034 0.026 0.001 -0.043 -0.033 -0.002
-0.027 0.034 -10.247 0.013 -0.040 12.658 -0.017 0.053
-0.020 0.026 0.013 -10.256 0.062 -0.017 12.669 -0.083
-0.001 0.001 -0.040 0.062 -10.361 0.053 -0.083 12.810
0.034 -0.043 12.658 -0.017 0.053 -15.555 0.023 -0.071
0.025 -0.033 -0.017 12.669 -0.083 0.023 -15.571 0.112
0.001 -0.002 0.053 -0.083 12.810 -0.071 0.112 -15.760
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.093 0.069 0.002 0.038 0.028 0.001
0.579 0.139 0.087 0.065 0.004 0.017 0.013 0.001
0.093 0.087 2.252 -0.031 0.079 0.269 -0.019 0.054
0.069 0.065 -0.031 2.289 -0.121 -0.019 0.285 -0.084
0.002 0.004 0.079 -0.121 2.489 0.054 -0.085 0.427
0.038 0.017 0.269 -0.019 0.054 0.036 -0.006 0.015
0.028 0.013 -0.019 0.285 -0.085 -0.006 0.041 -0.024
0.001 0.001 0.054 -0.084 0.427 0.015 -0.024 0.082
------------------------ 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 330.86899 1132.89943 -364.06466 -67.09150 -134.35461 -696.78695
Hartree 985.75429 1609.11562 472.09534 -50.42159 -88.01530 -452.48068
E(xc) -204.40314 -204.00799 -204.79760 0.05479 -0.17309 -0.62789
Local -1891.60841 -3303.06765 -698.19415 119.06631 215.60910 1125.54745
n-local 14.75267 14.82502 15.74217 -1.03306 0.85061 0.99867
augment 7.40247 6.98396 7.87650 0.08115 0.09306 0.74328
Kinetic 746.31854 733.54614 760.60958 -0.68998 5.80134 22.59869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3815266 -2.1724221 -3.1997628 -0.0338769 -0.1888897 -0.0074320
in kB -5.4178052 -3.4806054 -5.1265875 -0.0542768 -0.3026349 -0.0119073
external PRESSURE = -4.6749994 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
-----------------------------------------------------------------------------------------------
-.362E+02 0.174E+03 0.602E+02 0.357E+02 -.185E+03 -.685E+02 0.560E+00 0.110E+02 0.826E+01 0.387E-04 0.180E-03 0.120E-03
-.187E+03 -.678E+02 0.104E+03 0.203E+03 0.742E+02 -.112E+03 -.165E+02 -.639E+01 0.821E+01 0.101E-03 -.895E-04 -.221E-04
0.972E+02 0.589E+02 -.210E+03 -.987E+02 -.654E+02 0.233E+03 0.158E+01 0.650E+01 -.233E+02 -.685E-04 -.204E-03 0.359E-03
0.127E+03 -.121E+03 0.830E+02 -.142E+03 0.120E+03 -.987E+02 0.158E+02 0.125E+01 0.155E+02 0.783E-04 0.639E-04 0.264E-04
0.103E+03 0.149E+03 -.163E+02 -.105E+03 -.152E+03 0.162E+02 0.241E+01 0.272E+01 0.584E-01 -.833E-03 0.964E-03 0.129E-02
-.163E+03 0.911E+02 0.386E+02 0.166E+03 -.926E+02 -.386E+02 -.319E+01 0.152E+01 -.834E-02 0.714E-03 0.256E-03 -.163E-03
0.101E+03 -.111E+03 -.128E+03 -.101E+03 0.113E+03 0.130E+03 0.794E+00 -.198E+01 -.157E+01 0.183E-03 -.138E-02 0.313E-03
-.496E+02 -.161E+03 0.758E+02 0.503E+02 0.164E+03 -.764E+02 -.830E+00 -.328E+01 0.695E+00 -.163E-04 0.717E-04 -.333E-04
0.568E+01 0.413E+02 -.308E+02 -.547E+01 -.439E+02 0.327E+02 -.247E+00 0.261E+01 -.189E+01 -.279E-04 0.236E-04 0.342E-04
0.438E+02 0.193E+02 0.284E+02 -.461E+02 -.195E+02 -.304E+02 0.236E+01 0.206E+00 0.207E+01 -.484E-05 0.173E-04 0.558E-04
-.271E+02 0.264E+02 0.407E+02 0.281E+02 -.278E+02 -.433E+02 -.982E+00 0.144E+01 0.267E+01 0.314E-04 0.430E-05 -.131E-04
-.434E+02 0.131E+02 -.290E+02 0.454E+02 -.135E+02 0.313E+02 -.208E+01 0.289E+00 -.236E+01 0.194E-04 0.114E-04 -.117E-04
0.492E+02 -.200E+02 -.117E+02 -.523E+02 0.208E+02 0.117E+02 0.309E+01 -.853E+00 0.319E-01 0.164E-04 -.406E-04 0.322E-04
-.114E+02 -.291E+02 -.458E+02 0.130E+02 0.306E+02 0.480E+02 -.164E+01 -.148E+01 -.226E+01 0.257E-06 -.419E-04 0.235E-04
-.927E+00 -.124E+02 0.142E+02 0.284E+01 0.163E+02 -.168E+02 -.191E+01 -.387E+01 0.260E+01 0.153E-04 -.175E-04 0.258E-04
0.351E+01 -.270E+02 0.483E+02 -.415E+01 0.281E+02 -.513E+02 0.606E+00 -.104E+01 0.300E+01 0.101E-04 0.175E-04 -.267E-04
-.277E+02 -.410E+02 -.182E+02 0.291E+02 0.432E+02 0.201E+02 -.133E+01 -.217E+01 -.190E+01 -.202E-04 0.211E-04 -.550E-05
0.166E+02 0.687E+01 -.110E+02 -.185E+02 -.107E+02 0.135E+02 0.192E+01 0.386E+01 -.261E+01 0.357E-04 0.254E-04 0.776E-05
-----------------------------------------------------------------------------------------------
-.399E+00 -.104E+02 -.725E+01 -.355E-13 -.266E-13 0.764E-13 0.394E+00 0.104E+02 0.723E+01 0.273E-03 -.122E-03 0.201E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73217 2.32532 4.95423 0.105983 0.036813 -0.034707
5.98258 4.62677 4.22266 -0.131012 -0.042741 0.027862
3.07024 3.48824 6.78240 0.023947 -0.075062 -0.015254
3.51869 5.46602 5.04063 0.202289 0.174826 -0.173301
3.33531 2.18442 5.80387 -0.018870 0.001235 0.025959
6.15670 3.01788 4.51571 -0.042893 -0.059492 0.043116
2.90901 5.10598 6.52696 -0.008360 0.013636 0.032969
4.95824 5.90722 4.35188 -0.075594 -0.085694 0.090056
3.44520 0.98802 6.67424 -0.037977 0.050711 0.041173
2.21572 2.08318 4.82361 0.041534 -0.057013 0.018746
6.61862 2.34593 3.26877 -0.019399 0.053126 0.059315
7.13859 2.87503 5.62767 -0.004801 -0.047006 -0.023641
1.47665 5.49836 6.51825 -0.022454 -0.037985 0.037278
3.68140 5.81069 7.58933 -0.030430 0.011276 -0.007761
3.44086 9.13001 5.00289 -0.005058 -0.053621 -0.015251
4.67815 6.39392 2.98006 -0.038149 0.083093 0.001336
5.58654 6.92523 5.23711 0.071854 0.032323 -0.073454
3.15619 8.55296 5.39030 -0.010611 0.001575 -0.034441
-----------------------------------------------------------------------------------
total drift: -0.004374 -0.003909 -0.011417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2847143203 eV
energy without entropy= -91.3007798267 energy(sigma->0) = -91.29006949
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.218
2 1.236 2.973 0.005 4.214
3 1.240 2.963 0.006 4.209
4 1.239 2.964 0.005 4.209
5 0.673 0.954 0.304 1.931
6 0.671 0.951 0.306 1.927
7 0.676 0.961 0.303 1.940
8 0.674 0.953 0.301 1.928
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.647
User time (sec): 159.715
System time (sec): 0.932
Elapsed time (sec): 160.827
Maximum memory used (kb): 888588.
Average memory used (kb): N/A
Minor page faults: 176224
Major page faults: 0
Voluntary context switches: 3152