./iterations/neb0_image04_iter170_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 04:25:06
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 0.466 0.250 0.488- 6 1.64 5 1.64
2 0.539 0.498 0.413- 6 1.63 8 1.65
3 0.298 0.352 0.678- 5 1.64 7 1.65
4 0.295 0.591 0.569- 18 0.96 7 1.65
5 0.326 0.230 0.572- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.590 0.346 0.443- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.257 0.509 0.706- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.557 0.661 0.398- 15 1.47 17 1.48 16 1.48 2 1.65
9 0.338 0.106 0.652- 5 1.48
10 0.215 0.220 0.472- 5 1.49
11 0.648 0.291 0.317- 6 1.49
12 0.691 0.345 0.553- 6 1.50
13 0.111 0.518 0.738- 7 1.49
14 0.342 0.555 0.820- 7 1.49
15 0.430 0.733 0.417- 8 1.47
16 0.608 0.691 0.262- 8 1.48
17 0.651 0.711 0.501- 8 1.48
18 0.246 0.666 0.533- 4 0.96
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)
0.465992520 0.249508750 0.488096380
0.539080600 0.498407760 0.412525760
0.298325100 0.351860280 0.677792910
0.295063030 0.591221400 0.568958190
0.325911760 0.230021270 0.571601830
0.590162730 0.346101200 0.442734010
0.256895380 0.508739180 0.706286160
0.557197130 0.661318680 0.398153070
0.338413240 0.105673900 0.651528880
0.215137870 0.219597300 0.472028340
0.648080890 0.291346490 0.316939710
0.691494860 0.344601900 0.553080050
0.111254300 0.518426200 0.737706140
0.341951300 0.554623870 0.819781570
0.429986190 0.732790390 0.417255620
0.607979790 0.691012600 0.262492830
0.650869870 0.710937950 0.500987430
0.246289480 0.666328730 0.533109190
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)
0.46599252 0.24950875 0.48809638
0.53908060 0.49840776 0.41252576
0.29832510 0.35186028 0.67779291
0.29506303 0.59122140 0.56895819
0.32591176 0.23002127 0.57160183
0.59016273 0.34610120 0.44273401
0.25689538 0.50873918 0.70628616
0.55719713 0.66131868 0.39815307
0.33841324 0.10567390 0.65152888
0.21513787 0.21959730 0.47202834
0.64808089 0.29134649 0.31693971
0.69149486 0.34460190 0.55308005
0.11125430 0.51842620 0.73770614
0.34195130 0.55462387 0.81978157
0.42998619 0.73279039 0.41725562
0.60797979 0.69101260 0.26249283
0.65086987 0.71093795 0.50098743
0.24628948 0.66632873 0.53310919
position of ions in cartesian coordinates (Angst):
4.65992520 2.49508750 4.88096380
5.39080600 4.98407760 4.12525760
2.98325100 3.51860280 6.77792910
2.95063030 5.91221400 5.68958190
3.25911760 2.30021270 5.71601830
5.90162730 3.46101200 4.42734010
2.56895380 5.08739180 7.06286160
5.57197130 6.61318680 3.98153070
3.38413240 1.05673900 6.51528880
2.15137870 2.19597300 4.72028340
6.48080890 2.91346490 3.16939710
6.91494860 3.44601900 5.53080050
1.11254300 5.18426200 7.37706140
3.41951300 5.54623870 8.19781570
4.29986190 7.32790390 4.17255620
6.07979790 6.91012600 2.62492830
6.50869870 7.10937950 5.00987430
2.46289480 6.66328730 5.33109190
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4071 (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 : 640
total energy-change (2. order) : 0.3638664E+03 (-0.1435803E+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 = 951.50284749
-Hartree energ DENC = -2744.48980530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95516576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00108429
eigenvalues EBANDS = -275.82771791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.86639231 eV
energy without entropy = 363.86530802 energy(sigma->0) = 363.86603088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3626979E+03 (-0.3498133E+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 = 951.50284749
-Hartree energ DENC = -2744.48980530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95516576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00384142
eigenvalues EBANDS = -638.52832700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.16854036 eV
energy without entropy = 1.16469894 energy(sigma->0) = 1.16725989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9718395E+02 (-0.9688238E+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 = 951.50284749
-Hartree energ DENC = -2744.48980530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95516576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02096924
eigenvalues EBANDS = -735.72940067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01540549 eV
energy without entropy = -96.03637474 energy(sigma->0) = -96.02239524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4239029E+01 (-0.4229517E+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 = 951.50284749
-Hartree energ DENC = -2744.48980530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95516576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02585662
eigenvalues EBANDS = -739.97331686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25443430 eV
energy without entropy = -100.28029092 energy(sigma->0) = -100.26305317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8038816E-01 (-0.8035231E-01)
number of electron 50.0000126 magnetization
augmentation part 2.6854094 magnetization
Broyden mixing:
rms(total) = 0.22350E+01 rms(broyden)= 0.22339E+01
rms(prec ) = 0.27492E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2744.48980530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95516576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02559604
eigenvalues EBANDS = -740.05344443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33482246 eV
energy without entropy = -100.36041850 energy(sigma->0) = -100.34335448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8715874E+01 (-0.3098023E+01)
number of electron 50.0000106 magnetization
augmentation part 2.1224767 magnetization
Broyden mixing:
rms(total) = 0.11656E+01 rms(broyden)= 0.11652E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
1.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2848.77688979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70418312
PAW double counting = 3116.26893283 -3054.71013470
entropy T*S EENTRO = 0.02652339
eigenvalues EBANDS = -632.26956192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61894838 eV
energy without entropy = -91.64547177 energy(sigma->0) = -91.62778951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8696345E+00 (-0.1784286E+00)
number of electron 50.0000104 magnetization
augmentation part 2.0372795 magnetization
Broyden mixing:
rms(total) = 0.48392E+00 rms(broyden)= 0.48386E+00
rms(prec ) = 0.59420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1328 1.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2876.03689524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82642991
PAW double counting = 4747.13268083 -4685.70180189
entropy T*S EENTRO = 0.02590881
eigenvalues EBANDS = -606.13363502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74931393 eV
energy without entropy = -90.77522273 energy(sigma->0) = -90.75795019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4118255E+00 (-0.5752366E-01)
number of electron 50.0000104 magnetization
augmentation part 2.0586790 magnetization
Broyden mixing:
rms(total) = 0.16236E+00 rms(broyden)= 0.16234E+00
rms(prec ) = 0.22883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
2.1786 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2892.29710349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11914291
PAW double counting = 5492.31235801 -5430.89593520
entropy T*S EENTRO = 0.02554401
eigenvalues EBANDS = -590.73949331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33748839 eV
energy without entropy = -90.36303241 energy(sigma->0) = -90.34600307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9487136E-01 (-0.1305013E-01)
number of electron 50.0000104 magnetization
augmentation part 2.0623484 magnetization
Broyden mixing:
rms(total) = 0.44443E-01 rms(broyden)= 0.44416E-01
rms(prec ) = 0.92921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.3403 1.1198 1.1198 1.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2908.54312452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12114550
PAW double counting = 5783.12773298 -5721.76475868
entropy T*S EENTRO = 0.02631189
eigenvalues EBANDS = -575.34792288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24261703 eV
energy without entropy = -90.26892893 energy(sigma->0) = -90.25138766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9069638E-02 (-0.4362429E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0524590 magnetization
Broyden mixing:
rms(total) = 0.33249E-01 rms(broyden)= 0.33236E-01
rms(prec ) = 0.61551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
2.1554 2.1554 0.9184 1.1271 1.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2916.73421382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46253122
PAW double counting = 5819.70212888 -5758.35302371
entropy T*S EENTRO = 0.02581928
eigenvalues EBANDS = -567.47478793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23354739 eV
energy without entropy = -90.25936667 energy(sigma->0) = -90.24215382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3664344E-02 (-0.6555182E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0552914 magnetization
Broyden mixing:
rms(total) = 0.12473E-01 rms(broyden)= 0.12465E-01
rms(prec ) = 0.36133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
2.6511 2.2336 1.0260 1.0260 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2918.98167927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45504307
PAW double counting = 5771.86961002 -5710.48666335
entropy T*S EENTRO = 0.02551196
eigenvalues EBANDS = -565.25703285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23721174 eV
energy without entropy = -90.26272370 energy(sigma->0) = -90.24571573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2836964E-02 (-0.3469064E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0555497 magnetization
Broyden mixing:
rms(total) = 0.10401E-01 rms(broyden)= 0.10394E-01
rms(prec ) = 0.23624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
2.7917 2.6954 1.2076 1.2076 0.9869 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2922.14155187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54984828
PAW double counting = 5770.75304671 -5709.36194247
entropy T*S EENTRO = 0.02609496
eigenvalues EBANDS = -562.20354300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24004870 eV
energy without entropy = -90.26614366 energy(sigma->0) = -90.24874702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.4403744E-02 (-0.1420399E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0569525 magnetization
Broyden mixing:
rms(total) = 0.96061E-02 rms(broyden)= 0.96046E-02
rms(prec ) = 0.16312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
3.5799 2.3167 2.3167 0.9506 1.0950 1.0950 1.0044 1.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2923.29927654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52700703
PAW double counting = 5746.27287268 -5684.86748184
entropy T*S EENTRO = 0.02579343
eigenvalues EBANDS = -561.04136589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24445245 eV
energy without entropy = -90.27024587 energy(sigma->0) = -90.25305026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3623136E-02 (-0.1653578E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0547000 magnetization
Broyden mixing:
rms(total) = 0.47475E-02 rms(broyden)= 0.47434E-02
rms(prec ) = 0.84478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6747
4.3534 2.4928 2.3624 1.1234 1.1234 0.9891 0.9891 0.9575 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2924.93434308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57906589
PAW double counting = 5764.41191014 -5703.01141010
entropy T*S EENTRO = 0.02591949
eigenvalues EBANDS = -559.45721661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24807558 eV
energy without entropy = -90.27399507 energy(sigma->0) = -90.25671541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1506548E-02 (-0.1900002E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0545406 magnetization
Broyden mixing:
rms(total) = 0.39866E-02 rms(broyden)= 0.39859E-02
rms(prec ) = 0.65589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7360
4.9362 2.5690 2.5690 1.0914 1.0914 1.1939 1.1939 0.9626 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2925.09616358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57523281
PAW double counting = 5762.32852579 -5700.92738796
entropy T*S EENTRO = 0.02597306
eigenvalues EBANDS = -559.29376094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24958213 eV
energy without entropy = -90.27555519 energy(sigma->0) = -90.25823982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.2088656E-02 (-0.5730042E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0552884 magnetization
Broyden mixing:
rms(total) = 0.28619E-02 rms(broyden)= 0.28588E-02
rms(prec ) = 0.43514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
5.8516 2.7442 2.2614 1.7481 1.0142 1.0142 1.0862 1.0862 0.9331 0.9056
0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2925.16199775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56810018
PAW double counting = 5759.84635159 -5698.44431947
entropy T*S EENTRO = 0.02593940
eigenvalues EBANDS = -559.22374342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25167079 eV
energy without entropy = -90.27761019 energy(sigma->0) = -90.26031725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6518078E-03 (-0.7786790E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0553466 magnetization
Broyden mixing:
rms(total) = 0.18752E-02 rms(broyden)= 0.18750E-02
rms(prec ) = 0.28364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8250
6.2865 3.0140 2.3446 2.1498 1.0384 1.0384 1.1323 1.1323 0.9749 0.9227
0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2925.08651927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56020352
PAW double counting = 5757.36822420 -5695.96592813
entropy T*S EENTRO = 0.02592855
eigenvalues EBANDS = -559.29223014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25232259 eV
energy without entropy = -90.27825114 energy(sigma->0) = -90.26096544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.6543753E-03 (-0.1318787E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0553603 magnetization
Broyden mixing:
rms(total) = 0.79147E-03 rms(broyden)= 0.78943E-03
rms(prec ) = 0.12619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9082
6.8578 3.6184 2.5572 2.2288 1.5578 1.0267 1.0267 1.0909 1.0909 0.9307
0.9307 0.9450 0.9450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2925.09433024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55820001
PAW double counting = 5758.58986330 -5697.18739934
entropy T*S EENTRO = 0.02594421
eigenvalues EBANDS = -559.28325360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25297697 eV
energy without entropy = -90.27892118 energy(sigma->0) = -90.26162504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.2518020E-03 (-0.2424406E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0552329 magnetization
Broyden mixing:
rms(total) = 0.45665E-03 rms(broyden)= 0.45642E-03
rms(prec ) = 0.67375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
7.3204 4.1022 2.5510 2.5051 1.7378 1.0463 1.0463 1.1166 1.1166 1.0982
0.9455 0.9455 0.9376 0.9376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2925.10622170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55926091
PAW double counting = 5759.47402685 -5698.07200124
entropy T*S EENTRO = 0.02593454
eigenvalues EBANDS = -559.27222682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25322877 eV
energy without entropy = -90.27916331 energy(sigma->0) = -90.26187362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.9693294E-04 (-0.1196753E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0551686 magnetization
Broyden mixing:
rms(total) = 0.21727E-03 rms(broyden)= 0.21700E-03
rms(prec ) = 0.33586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9427
7.4198 4.3637 2.5137 2.4104 1.6764 1.6764 1.0495 1.0495 1.1351 1.1351
0.9299 0.9299 1.0104 0.9393 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2925.09651074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55896706
PAW double counting = 5759.27283347 -5697.87071569
entropy T*S EENTRO = 0.02593495
eigenvalues EBANDS = -559.28183342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25332570 eV
energy without entropy = -90.27926065 energy(sigma->0) = -90.26197069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3034781E-04 (-0.4340701E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0552179 magnetization
Broyden mixing:
rms(total) = 0.17334E-03 rms(broyden)= 0.17321E-03
rms(prec ) = 0.25221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9785
7.6492 4.7637 2.6270 2.6270 2.1481 1.0572 1.0572 1.3522 1.3522 1.1568
1.1568 0.9307 0.9307 0.9987 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2925.08823998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55857680
PAW double counting = 5759.03528034 -5697.63303231
entropy T*S EENTRO = 0.02593490
eigenvalues EBANDS = -559.28987448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25335605 eV
energy without entropy = -90.27929095 energy(sigma->0) = -90.26200102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1967337E-04 (-0.2862795E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0552082 magnetization
Broyden mixing:
rms(total) = 0.95196E-04 rms(broyden)= 0.95159E-04
rms(prec ) = 0.13359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9452
7.7300 4.8387 2.9009 2.4978 2.0649 1.4552 1.4552 1.0539 1.0539 1.1254
1.1254 0.9315 0.9315 1.0930 0.8982 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2925.09316930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55896040
PAW double counting = 5759.05349973 -5697.65134011
entropy T*S EENTRO = 0.02593499
eigenvalues EBANDS = -559.28526012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25337573 eV
energy without entropy = -90.27931072 energy(sigma->0) = -90.26202072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2044113E-05 (-0.9132915E-07)
number of electron 50.0000104 magnetization
augmentation part 2.0552082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.50284749
-Hartree energ DENC = -2925.09526323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55905875
PAW double counting = 5759.10303145 -5697.70091681
entropy T*S EENTRO = 0.02593510
eigenvalues EBANDS = -559.28322171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25337777 eV
energy without entropy = -90.27931287 energy(sigma->0) = -90.26202280
--------------------------------------------------------------------------------------------------------
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 -79.6718 2 -79.5910 3 -79.5285 4 -79.5516 5 -93.0597
6 -93.0801 7 -92.9194 8 -92.5879 9 -39.6073 10 -39.5945
11 -39.5989 12 -39.5993 13 -39.4891 14 -39.3663 15 -39.6516
16 -39.6132 17 -39.6361 18 -44.0310
E-fermi : -5.6869 XC(G=0): -2.6503 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1676 2.00000
2 -23.9271 2.00000
3 -23.5613 2.00000
4 -23.2551 2.00000
5 -14.0830 2.00000
6 -13.4167 2.00000
7 -12.6238 2.00000
8 -11.5187 2.00000
9 -10.4490 2.00000
10 -9.8387 2.00000
11 -9.3316 2.00000
12 -9.2467 2.00000
13 -8.8209 2.00000
14 -8.7249 2.00000
15 -8.3485 2.00000
16 -8.0759 2.00000
17 -7.8268 2.00000
18 -7.2326 2.00000
19 -7.1713 2.00000
20 -7.0079 2.00000
21 -6.7103 2.00000
22 -6.3755 2.00001
23 -6.1842 2.00246
24 -5.9000 2.06128
25 -5.8311 1.93375
26 -0.0450 0.00000
27 0.2122 0.00000
28 0.5137 0.00000
29 0.6517 0.00000
30 0.9526 0.00000
31 1.1874 0.00000
32 1.4066 0.00000
33 1.5267 0.00000
34 1.6099 0.00000
35 1.7917 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1682 2.00000
2 -23.9276 2.00000
3 -23.5617 2.00000
4 -23.2556 2.00000
5 -14.0832 2.00000
6 -13.4170 2.00000
7 -12.6242 2.00000
8 -11.5195 2.00000
9 -10.4479 2.00000
10 -9.8392 2.00000
11 -9.3349 2.00000
12 -9.2466 2.00000
13 -8.8206 2.00000
14 -8.7241 2.00000
15 -8.3489 2.00000
16 -8.0770 2.00000
17 -7.8275 2.00000
18 -7.2327 2.00000
19 -7.1720 2.00000
20 -7.0099 2.00000
21 -6.7109 2.00000
22 -6.3775 2.00001
23 -6.1851 2.00241
24 -5.8969 2.05910
25 -5.8362 1.94991
26 0.1345 0.00000
27 0.2773 0.00000
28 0.5011 0.00000
29 0.5877 0.00000
30 0.8728 0.00000
31 1.0257 0.00000
32 1.3272 0.00000
33 1.4170 0.00000
34 1.6248 0.00000
35 1.7182 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.9275 2.00000
3 -23.5617 2.00000
4 -23.2558 2.00000
5 -14.0826 2.00000
6 -13.4170 2.00000
7 -12.6258 2.00000
8 -11.5194 2.00000
9 -10.4443 2.00000
10 -9.8416 2.00000
11 -9.3342 2.00000
12 -9.2503 2.00000
13 -8.8205 2.00000
14 -8.7198 2.00000
15 -8.3500 2.00000
16 -8.0783 2.00000
17 -7.8306 2.00000
18 -7.2315 2.00000
19 -7.1719 2.00000
20 -7.0092 2.00000
21 -6.7105 2.00000
22 -6.3721 2.00001
23 -6.1880 2.00226
24 -5.9014 2.06219
25 -5.8280 1.92359
26 0.0197 0.00000
27 0.2710 0.00000
28 0.4791 0.00000
29 0.6956 0.00000
30 0.9281 0.00000
31 1.0531 0.00000
32 1.1670 0.00000
33 1.5696 0.00000
34 1.6916 0.00000
35 1.7653 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1682 2.00000
2 -23.9276 2.00000
3 -23.5617 2.00000
4 -23.2557 2.00000
5 -14.0832 2.00000
6 -13.4169 2.00000
7 -12.6243 2.00000
8 -11.5194 2.00000
9 -10.4489 2.00000
10 -9.8392 2.00000
11 -9.3319 2.00000
12 -9.2476 2.00000
13 -8.8210 2.00000
14 -8.7252 2.00000
15 -8.3483 2.00000
16 -8.0778 2.00000
17 -7.8270 2.00000
18 -7.2330 2.00000
19 -7.1721 2.00000
20 -7.0089 2.00000
21 -6.7110 2.00000
22 -6.3757 2.00001
23 -6.1853 2.00240
24 -5.9004 2.06157
25 -5.8323 1.93793
26 0.0140 0.00000
27 0.2343 0.00000
28 0.5568 0.00000
29 0.6984 0.00000
30 0.7471 0.00000
31 1.2619 0.00000
32 1.3349 0.00000
33 1.4654 0.00000
34 1.5882 0.00000
35 1.7026 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1680 2.00000
2 -23.9276 2.00000
3 -23.5616 2.00000
4 -23.2558 2.00000
5 -14.0826 2.00000
6 -13.4170 2.00000
7 -12.6258 2.00000
8 -11.5195 2.00000
9 -10.4429 2.00000
10 -9.8417 2.00000
11 -9.3370 2.00000
12 -9.2496 2.00000
13 -8.8198 2.00000
14 -8.7182 2.00000
15 -8.3499 2.00000
16 -8.0787 2.00000
17 -7.8308 2.00000
18 -7.2308 2.00000
19 -7.1719 2.00000
20 -7.0104 2.00000
21 -6.7104 2.00000
22 -6.3735 2.00001
23 -6.1881 2.00226
24 -5.8977 2.05967
25 -5.8321 1.93704
26 0.1948 0.00000
27 0.3205 0.00000
28 0.5383 0.00000
29 0.5958 0.00000
30 0.8188 0.00000
31 1.0619 0.00000
32 1.2019 0.00000
33 1.3798 0.00000
34 1.4492 0.00000
35 1.7258 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.9275 2.00000
3 -23.5616 2.00000
4 -23.2558 2.00000
5 -14.0826 2.00000
6 -13.4169 2.00000
7 -12.6258 2.00000
8 -11.5194 2.00000
9 -10.4439 2.00000
10 -9.8417 2.00000
11 -9.3341 2.00000
12 -9.2507 2.00000
13 -8.8203 2.00000
14 -8.7195 2.00000
15 -8.3493 2.00000
16 -8.0795 2.00000
17 -7.8304 2.00000
18 -7.2311 2.00000
19 -7.1716 2.00000
20 -7.0092 2.00000
21 -6.7103 2.00000
22 -6.3717 2.00001
23 -6.1886 2.00223
24 -5.9012 2.06204
25 -5.8288 1.92604
26 0.0396 0.00000
27 0.2982 0.00000
28 0.5483 0.00000
29 0.7031 0.00000
30 0.8888 0.00000
31 0.9997 0.00000
32 1.3274 0.00000
33 1.4589 0.00000
34 1.5327 0.00000
35 1.6441 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1682 2.00000
2 -23.9276 2.00000
3 -23.5615 2.00000
4 -23.2557 2.00000
5 -14.0832 2.00000
6 -13.4170 2.00000
7 -12.6243 2.00000
8 -11.5196 2.00000
9 -10.4475 2.00000
10 -9.8394 2.00000
11 -9.3348 2.00000
12 -9.2469 2.00000
13 -8.8203 2.00000
14 -8.7237 2.00000
15 -8.3483 2.00000
16 -8.0781 2.00000
17 -7.8274 2.00000
18 -7.2321 2.00000
19 -7.1721 2.00000
20 -7.0102 2.00000
21 -6.7106 2.00000
22 -6.3770 2.00001
23 -6.1854 2.00240
24 -5.8966 2.05888
25 -5.8367 1.95154
26 0.1275 0.00000
27 0.3167 0.00000
28 0.5597 0.00000
29 0.7037 0.00000
30 0.8937 0.00000
31 0.9921 0.00000
32 1.2392 0.00000
33 1.3662 0.00000
34 1.5200 0.00000
35 1.6427 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1677 2.00000
2 -23.9272 2.00000
3 -23.5613 2.00000
4 -23.2553 2.00000
5 -14.0825 2.00000
6 -13.4167 2.00000
7 -12.6256 2.00000
8 -11.5192 2.00000
9 -10.4424 2.00000
10 -9.8416 2.00000
11 -9.3367 2.00000
12 -9.2497 2.00000
13 -8.8192 2.00000
14 -8.7177 2.00000
15 -8.3490 2.00000
16 -8.0795 2.00000
17 -7.8303 2.00000
18 -7.2298 2.00000
19 -7.1710 2.00000
20 -7.0100 2.00000
21 -6.7095 2.00000
22 -6.3725 2.00001
23 -6.1883 2.00224
24 -5.8969 2.05908
25 -5.8323 1.93763
26 0.1788 0.00000
27 0.3476 0.00000
28 0.5898 0.00000
29 0.6257 0.00000
30 0.8959 0.00000
31 1.1131 0.00000
32 1.2019 0.00000
33 1.3499 0.00000
34 1.4732 0.00000
35 1.6176 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
13.678 -16.759 -0.038 -0.018 0.007 0.047 0.022 -0.009
-16.759 20.564 0.048 0.023 -0.009 -0.061 -0.028 0.011
-0.038 0.048 -10.252 0.020 -0.050 12.664 -0.027 0.067
-0.018 0.023 0.020 -10.246 0.060 -0.027 12.656 -0.080
0.007 -0.009 -0.050 0.060 -10.335 0.067 -0.080 12.775
0.047 -0.061 12.664 -0.027 0.067 -15.562 0.036 -0.090
0.022 -0.028 -0.027 12.656 -0.080 0.036 -15.552 0.107
-0.009 0.011 0.067 -0.080 12.775 -0.090 0.107 -15.712
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.131 0.062 -0.023 0.053 0.025 -0.009
0.577 0.140 0.122 0.057 -0.022 0.024 0.012 -0.004
0.131 0.122 2.285 -0.042 0.102 0.291 -0.027 0.069
0.062 0.057 -0.042 2.282 -0.119 -0.027 0.283 -0.082
-0.023 -0.022 0.102 -0.119 2.458 0.069 -0.082 0.405
0.053 0.024 0.291 -0.027 0.069 0.042 -0.008 0.020
0.025 0.012 -0.027 0.283 -0.082 -0.008 0.041 -0.023
-0.009 -0.004 0.069 -0.082 0.405 0.020 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 117.29266 1079.01793 -244.80987 -32.83770 -152.67248 -633.70041
Hartree 872.91946 1479.78210 572.38737 -15.92450 -87.92913 -463.23323
E(xc) -204.46493 -203.52656 -204.59502 -0.08406 -0.23025 -0.34788
Local -1578.14705 -3104.06510 -919.63761 40.36114 229.45037 1087.32808
n-local 15.58668 15.47874 16.94099 -0.65741 -0.16303 0.42230
augment 7.92492 6.27595 7.92665 0.65098 0.60738 0.21355
Kinetic 759.29680 716.52252 761.62013 8.72108 10.63202 8.75758
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0584015 -2.9813653 -2.6343096 0.2295091 -0.3051211 -0.5600153
in kB -3.2979242 -4.7766758 -4.2206311 0.3677143 -0.4888582 -0.8972438
external PRESSURE = -4.0984104 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
-----------------------------------------------------------------------------------------------
-.489E+02 0.174E+03 0.635E+02 0.517E+02 -.190E+03 -.708E+02 -.285E+01 0.155E+02 0.725E+01 0.195E-03 -.756E-03 -.264E-03
-.517E+02 -.516E+02 0.986E+02 0.377E+02 0.497E+02 -.102E+03 0.140E+02 0.178E+01 0.337E+01 -.290E-03 0.224E-03 -.906E-04
0.670E+02 0.810E+02 -.165E+03 -.640E+02 -.874E+02 0.180E+03 -.301E+01 0.639E+01 -.156E+02 -.171E-03 0.132E-03 0.291E-03
0.527E+02 -.130E+03 0.391E+02 -.238E+02 0.114E+03 -.514E+02 -.288E+02 0.158E+02 0.123E+02 0.299E-03 0.849E-04 0.133E-03
0.955E+02 0.149E+03 0.276E+01 -.978E+02 -.152E+03 -.287E+01 0.225E+01 0.293E+01 0.158E+00 -.142E-04 -.772E-04 0.702E-04
-.162E+03 0.639E+02 0.398E+02 0.166E+03 -.649E+02 -.403E+02 -.362E+01 0.100E+01 0.452E+00 -.129E-03 0.331E-03 -.185E-03
0.881E+02 -.694E+02 -.153E+03 -.895E+02 0.715E+02 0.155E+03 0.137E+01 -.227E+01 -.215E+01 0.151E-04 -.415E-04 -.590E-05
-.534E+02 -.144E+03 0.494E+02 0.543E+02 0.148E+03 -.498E+02 -.833E+00 -.441E+01 0.432E+00 -.145E-03 -.333E-03 0.708E-04
0.453E+01 0.445E+02 -.252E+02 -.425E+01 -.472E+02 0.270E+02 -.278E+00 0.267E+01 -.174E+01 -.148E-04 -.108E-03 0.188E-04
0.415E+02 0.192E+02 0.298E+02 -.438E+02 -.194E+02 -.318E+02 0.231E+01 0.223E+00 0.210E+01 -.606E-04 -.474E-04 -.407E-04
-.296E+02 0.219E+02 0.406E+02 0.308E+02 -.232E+02 -.433E+02 -.123E+01 0.115E+01 0.268E+01 0.399E-04 -.754E-04 -.501E-04
-.440E+02 0.766E+01 -.276E+02 0.460E+02 -.762E+01 0.298E+02 -.209E+01 0.584E-01 -.228E+01 0.717E-04 -.252E-04 0.182E-04
0.464E+02 -.883E+01 -.221E+02 -.494E+02 0.902E+01 0.227E+02 0.305E+01 -.185E+00 -.665E+00 -.248E-04 -.118E-04 0.129E-04
-.147E+02 -.200E+02 -.460E+02 0.164E+02 0.210E+02 0.484E+02 -.182E+01 -.965E+00 -.240E+01 -.592E-06 0.273E-04 0.732E-05
0.180E+02 -.368E+02 0.115E+02 -.209E+02 0.384E+02 -.112E+02 0.274E+01 -.155E+01 -.464E+00 0.396E-05 0.615E-04 0.227E-04
-.180E+02 -.199E+02 0.390E+02 0.192E+02 0.206E+02 -.421E+02 -.107E+01 -.638E+00 0.291E+01 -.173E-05 0.529E-04 -.691E-05
-.319E+02 -.264E+02 -.204E+02 0.341E+02 0.275E+02 0.228E+02 -.198E+01 -.108E+01 -.222E+01 -.458E-04 0.409E-04 -.139E-04
0.581E+02 -.844E+02 0.371E+02 -.623E+02 0.911E+02 -.404E+02 0.410E+01 -.660E+01 0.335E+01 0.489E-04 0.212E-04 0.296E-04
-----------------------------------------------------------------------------------------------
0.178E+02 -.298E+02 -.748E+01 0.213E-13 0.853E-13 0.995E-13 -.178E+02 0.298E+02 0.748E+01 -.223E-03 -.499E-03 0.178E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65993 2.49509 4.88096 -0.048963 0.060799 -0.012228
5.39081 4.98408 4.12526 0.043201 -0.099715 0.016888
2.98325 3.51860 6.77793 -0.033991 -0.019363 -0.017868
2.95063 5.91221 5.68958 0.047523 -0.038791 0.012908
3.25912 2.30021 5.71602 -0.045872 0.080305 0.044665
5.90163 3.46101 4.42734 0.126674 0.053912 -0.017033
2.56895 5.08739 7.06286 0.031935 -0.151665 0.040064
5.57197 6.61319 3.98153 -0.004978 -0.169866 0.035826
3.38413 1.05674 6.51529 0.000982 -0.071492 0.014237
2.15138 2.19597 4.72028 0.011139 0.042131 0.044497
6.48081 2.91346 3.16940 -0.031946 -0.060805 0.024354
6.91495 3.44602 5.53080 -0.060402 0.094673 -0.072313
1.11254 5.18426 7.37706 0.041169 0.008929 -0.008859
3.41951 5.54624 8.19782 -0.088069 -0.013437 -0.038468
4.29986 7.32790 4.17256 -0.230694 0.109249 -0.119044
6.07980 6.91013 2.62493 0.155046 0.054368 -0.217639
6.50870 7.10938 5.00987 0.263153 0.072716 0.165382
2.46289 6.66329 5.33109 -0.175909 0.048053 0.104633
-----------------------------------------------------------------------------------
total drift: 0.022601 -0.011978 0.002523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2533777693 eV
energy without entropy= -90.2793128671 energy(sigma->0) = -90.26202280
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.231 2.981 0.004 4.217
3 1.234 2.977 0.005 4.216
4 1.240 2.965 0.010 4.215
5 0.670 0.955 0.309 1.934
6 0.668 0.957 0.313 1.937
7 0.672 0.957 0.301 1.931
8 0.688 0.990 0.209 1.887
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 0.153
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.241
User time (sec): 158.441
System time (sec): 0.800
Elapsed time (sec): 159.374
Maximum memory used (kb): 891680.
Average memory used (kb): N/A
Minor page faults: 157349
Major page faults: 0
Voluntary context switches: 3121