./iterations/neb0_image07_iter59_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 2024.09.29 23:13:43
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 0.471 0.218 0.483- 5 1.65 6 1.65
2 0.550 0.464 0.402- 6 1.63 8 1.64
3 0.333 0.355 0.674- 7 1.65 5 1.65
4 0.367 0.589 0.550- 7 1.64 8 1.65
5 0.332 0.225 0.573- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.298 0.516 0.680- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.501 0.611 0.456- 17 1.48 16 1.49 2 1.64 4 1.65
9 0.328 0.105 0.660- 5 1.49
10 0.215 0.234 0.479- 5 1.50
11 0.663 0.253 0.323- 6 1.48
12 0.693 0.329 0.558- 6 1.49
13 0.150 0.537 0.675- 7 1.49
14 0.354 0.571 0.807- 7 1.49
15 0.347 0.813 0.418- 18 0.76
16 0.484 0.684 0.328- 8 1.49
17 0.601 0.680 0.541- 8 1.48
18 0.325 0.777 0.481- 15 0.76
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)
0.470527450 0.218044020 0.482928630
0.549632200 0.463764900 0.402224640
0.332754620 0.355348200 0.674068260
0.367093530 0.589071370 0.550169710
0.332187460 0.225062590 0.572676980
0.599099630 0.313444030 0.442727000
0.297746050 0.516143660 0.680236530
0.500838550 0.610512920 0.456002380
0.327820510 0.104648820 0.659793270
0.214980690 0.233914520 0.479236680
0.663031610 0.252610780 0.323490620
0.693246490 0.328655660 0.557778810
0.150089570 0.536913050 0.675030900
0.353715180 0.571225630 0.806869350
0.346876030 0.812822330 0.417847970
0.484390450 0.684211640 0.327947200
0.601164070 0.679560500 0.540693920
0.324892050 0.776563340 0.481335110
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)
0.47052745 0.21804402 0.48292863
0.54963220 0.46376490 0.40222464
0.33275462 0.35534820 0.67406826
0.36709353 0.58907137 0.55016971
0.33218746 0.22506259 0.57267698
0.59909963 0.31344403 0.44272700
0.29774605 0.51614366 0.68023653
0.50083855 0.61051292 0.45600238
0.32782051 0.10464882 0.65979327
0.21498069 0.23391452 0.47923668
0.66303161 0.25261078 0.32349062
0.69324649 0.32865566 0.55777881
0.15008957 0.53691305 0.67503090
0.35371518 0.57122563 0.80686935
0.34687603 0.81282233 0.41784797
0.48439045 0.68421164 0.32794720
0.60116407 0.67956050 0.54069392
0.32489205 0.77656334 0.48133511
position of ions in cartesian coordinates (Angst):
4.70527450 2.18044020 4.82928630
5.49632200 4.63764900 4.02224640
3.32754620 3.55348200 6.74068260
3.67093530 5.89071370 5.50169710
3.32187460 2.25062590 5.72676980
5.99099630 3.13444030 4.42727000
2.97746050 5.16143660 6.80236530
5.00838550 6.10512920 4.56002380
3.27820510 1.04648820 6.59793270
2.14980690 2.33914520 4.79236680
6.63031610 2.52610780 3.23490620
6.93246490 3.28655660 5.57778810
1.50089570 5.36913050 6.75030900
3.53715180 5.71225630 8.06869350
3.46876030 8.12822330 4.17847970
4.84390450 6.84211640 3.27947200
6.01164070 6.79560500 5.40693920
3.24892050 7.76563340 4.81335110
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4067 (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) : 0.3743751E+03 (-0.1431018E+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 = 1123.11691763
-Hartree energ DENC = -2913.86610647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38922903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00935961
eigenvalues EBANDS = -267.99907479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.37514300 eV
energy without entropy = 374.36578339 energy(sigma->0) = 374.37202313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3704757E+03 (-0.3575738E+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 = 1123.11691763
-Hartree energ DENC = -2913.86610647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38922903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00487288
eigenvalues EBANDS = -638.47023914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.89949192 eV
energy without entropy = 3.89461904 energy(sigma->0) = 3.89786763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001874E+03 (-0.9985394E+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 = 1123.11691763
-Hartree energ DENC = -2913.86610647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38922903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01583316
eigenvalues EBANDS = -738.66855422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.28786288 eV
energy without entropy = -96.30369604 energy(sigma->0) = -96.29314060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4450751E+01 (-0.4440669E+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 = 1123.11691763
-Hartree energ DENC = -2913.86610647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38922903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02235133
eigenvalues EBANDS = -743.12582341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.73861391 eV
energy without entropy = -100.76096524 energy(sigma->0) = -100.74606435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8830241E-01 (-0.8826436E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6949112 magnetization
Broyden mixing:
rms(total) = 0.22623E+01 rms(broyden)= 0.22614E+01
rms(prec ) = 0.27632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -2913.86610647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38922903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02187758
eigenvalues EBANDS = -743.21365208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.82691632 eV
energy without entropy = -100.84879390 energy(sigma->0) = -100.83420885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8562782E+01 (-0.3063159E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1274583 magnetization
Broyden mixing:
rms(total) = 0.11841E+01 rms(broyden)= 0.11837E+01
rms(prec ) = 0.13162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3015.47931615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13214888
PAW double counting = 3150.01779126 -3088.39694847
entropy T*S EENTRO = 0.02043102
eigenvalues EBANDS = -638.31030975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.26413438 eV
energy without entropy = -92.28456540 energy(sigma->0) = -92.27094472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8575179E+00 (-0.1646415E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0412952 magnetization
Broyden mixing:
rms(total) = 0.48076E+00 rms(broyden)= 0.48069E+00
rms(prec ) = 0.58552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1110 1.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3042.03215615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27098014
PAW double counting = 4853.21313155 -4791.71291077
entropy T*S EENTRO = 0.01736283
eigenvalues EBANDS = -612.91509295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40661651 eV
energy without entropy = -91.42397934 energy(sigma->0) = -91.41240412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3806032E+00 (-0.5539115E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0604329 magnetization
Broyden mixing:
rms(total) = 0.16238E+00 rms(broyden)= 0.16236E+00
rms(prec ) = 0.22277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.1867 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3057.94533800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56106337
PAW double counting = 5619.71792138 -5558.22682722
entropy T*S EENTRO = 0.01515734
eigenvalues EBANDS = -597.90005899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02601330 eV
energy without entropy = -91.04117064 energy(sigma->0) = -91.03106574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8455493E-01 (-0.1320403E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0627699 magnetization
Broyden mixing:
rms(total) = 0.42514E-01 rms(broyden)= 0.42492E-01
rms(prec ) = 0.86923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
2.4585 1.0971 1.0971 1.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3073.90775571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55207018
PAW double counting = 5915.72065709 -5854.28309331
entropy T*S EENTRO = 0.01487467
eigenvalues EBANDS = -582.79028011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94145837 eV
energy without entropy = -90.95633303 energy(sigma->0) = -90.94641659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9815478E-02 (-0.4871252E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0519121 magnetization
Broyden mixing:
rms(total) = 0.31357E-01 rms(broyden)= 0.31345E-01
rms(prec ) = 0.54241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6305
2.4609 2.4609 0.9371 1.1469 1.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3084.31605175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96045405
PAW double counting = 5932.49005379 -5871.06853928
entropy T*S EENTRO = 0.01508445
eigenvalues EBANDS = -572.76471297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93164289 eV
energy without entropy = -90.94672733 energy(sigma->0) = -90.93667104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4238250E-02 (-0.1194640E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0584318 magnetization
Broyden mixing:
rms(total) = 0.13443E-01 rms(broyden)= 0.13436E-01
rms(prec ) = 0.29958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6328
2.7683 2.0888 1.6704 0.9456 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3085.34133235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86077307
PAW double counting = 5848.91980456 -5787.45266337
entropy T*S EENTRO = 0.01496578
eigenvalues EBANDS = -571.68949765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93588114 eV
energy without entropy = -90.95084691 energy(sigma->0) = -90.94086973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3139121E-02 (-0.3792747E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0605411 magnetization
Broyden mixing:
rms(total) = 0.13745E-01 rms(broyden)= 0.13743E-01
rms(prec ) = 0.22194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
3.2294 2.6374 1.7383 1.0164 1.0164 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3088.15114205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94601154
PAW double counting = 5862.37424420 -5800.89999994
entropy T*S EENTRO = 0.01490447
eigenvalues EBANDS = -568.97510730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93902026 eV
energy without entropy = -90.95392472 energy(sigma->0) = -90.94398841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.3465309E-02 (-0.1674887E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0577099 magnetization
Broyden mixing:
rms(total) = 0.57130E-02 rms(broyden)= 0.57099E-02
rms(prec ) = 0.10696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7641
4.0420 2.4629 2.2668 0.9451 1.0837 1.0837 1.1144 1.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3089.65089818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95895480
PAW double counting = 5860.58198266 -5799.10926043
entropy T*S EENTRO = 0.01496811
eigenvalues EBANDS = -567.49030137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94248557 eV
energy without entropy = -90.95745368 energy(sigma->0) = -90.94747494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2722435E-02 (-0.7918695E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0562308 magnetization
Broyden mixing:
rms(total) = 0.50121E-02 rms(broyden)= 0.50103E-02
rms(prec ) = 0.76684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9112
5.4089 2.6618 2.3775 1.5729 0.9161 1.0995 1.0995 1.0324 1.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3090.65537011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98881925
PAW double counting = 5874.23521326 -5812.76501777
entropy T*S EENTRO = 0.01498930
eigenvalues EBANDS = -566.51591076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94520800 eV
energy without entropy = -90.96019730 energy(sigma->0) = -90.95020444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2822445E-02 (-0.3092782E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0561735 magnetization
Broyden mixing:
rms(total) = 0.38980E-02 rms(broyden)= 0.38976E-02
rms(prec ) = 0.53385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9611
6.2624 2.8088 2.3724 1.9608 1.0925 1.0925 0.9363 0.9363 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3090.93496926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98728157
PAW double counting = 5872.89266102 -5811.42438415
entropy T*S EENTRO = 0.01500809
eigenvalues EBANDS = -566.23569654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94803045 eV
energy without entropy = -90.96303853 energy(sigma->0) = -90.95303314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1135915E-02 (-0.3788046E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0578359 magnetization
Broyden mixing:
rms(total) = 0.22746E-02 rms(broyden)= 0.22721E-02
rms(prec ) = 0.31646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0304
6.8791 3.2860 2.5778 1.9976 1.0695 1.0695 1.2903 1.1585 1.1585 0.9237
0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3090.72872968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96968647
PAW double counting = 5865.51321236 -5804.04149532
entropy T*S EENTRO = 0.01499557
eigenvalues EBANDS = -566.42890458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94916636 eV
energy without entropy = -90.96416193 energy(sigma->0) = -90.95416488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.6438238E-03 (-0.9054522E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0576278 magnetization
Broyden mixing:
rms(total) = 0.15048E-02 rms(broyden)= 0.15043E-02
rms(prec ) = 0.18707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0274
7.1308 3.6771 2.6233 2.1722 1.7877 1.0921 1.0921 1.1097 1.1097 0.9276
0.9276 0.6790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3090.75556334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97102723
PAW double counting = 5867.20218394 -5805.73114240
entropy T*S EENTRO = 0.01500618
eigenvalues EBANDS = -566.40339062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94981019 eV
energy without entropy = -90.96481636 energy(sigma->0) = -90.95481224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1926592E-03 (-0.4254795E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0573158 magnetization
Broyden mixing:
rms(total) = 0.10856E-02 rms(broyden)= 0.10853E-02
rms(prec ) = 0.13592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0250
7.3247 3.9263 2.4856 2.4856 1.8454 1.0558 1.0558 1.1421 1.1421 1.0329
1.0329 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3090.74439859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97107453
PAW double counting = 5868.02846934 -5806.55759700
entropy T*S EENTRO = 0.01500980
eigenvalues EBANDS = -566.41462975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95000284 eV
energy without entropy = -90.96501264 energy(sigma->0) = -90.95500611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.7626127E-04 (-0.2148656E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0572385 magnetization
Broyden mixing:
rms(total) = 0.41577E-03 rms(broyden)= 0.41496E-03
rms(prec ) = 0.55806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
7.3834 3.9927 2.5306 2.5306 1.8019 1.0779 1.0779 1.1439 1.1439 1.0429
1.0429 0.9215 0.7033 0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3090.72658124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97037028
PAW double counting = 5868.17707478 -5806.70634322
entropy T*S EENTRO = 0.01500668
eigenvalues EBANDS = -566.43167520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95007911 eV
energy without entropy = -90.96508578 energy(sigma->0) = -90.95508133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1759205E-04 (-0.6686141E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0572845 magnetization
Broyden mixing:
rms(total) = 0.46014E-03 rms(broyden)= 0.46005E-03
rms(prec ) = 0.59359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9771
7.6959 4.4181 2.6068 2.6068 1.6424 1.6424 0.9518 0.9518 1.1138 1.1138
1.1197 1.1197 0.9380 0.9380 0.7978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3090.71879089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96979998
PAW double counting = 5868.08226360 -5806.61139671
entropy T*S EENTRO = 0.01500627
eigenvalues EBANDS = -566.43904778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95009670 eV
energy without entropy = -90.96510297 energy(sigma->0) = -90.95509879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2645538E-04 (-0.3944813E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0572903 magnetization
Broyden mixing:
rms(total) = 0.24570E-03 rms(broyden)= 0.24554E-03
rms(prec ) = 0.32106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
7.8757 4.6903 2.7754 2.5809 1.8853 1.8853 0.9483 0.9483 1.0816 1.0816
1.1297 1.1297 0.9362 0.9362 0.8696 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3090.72186773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96999697
PAW double counting = 5868.42085325 -5806.95002080
entropy T*S EENTRO = 0.01500850
eigenvalues EBANDS = -566.43616216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95012315 eV
energy without entropy = -90.96513165 energy(sigma->0) = -90.95512599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1044343E-04 (-0.1854582E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0572501 magnetization
Broyden mixing:
rms(total) = 0.14736E-03 rms(broyden)= 0.14726E-03
rms(prec ) = 0.17696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9726
7.9624 4.9117 2.9138 2.5469 2.0482 1.9647 0.9993 0.9993 1.1280 1.1280
1.1416 1.1416 1.0022 1.0022 0.9170 0.9170 0.8098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3090.73101432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97060736
PAW double counting = 5868.79585187 -5807.32513746
entropy T*S EENTRO = 0.01500821
eigenvalues EBANDS = -566.42751808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95013360 eV
energy without entropy = -90.96514181 energy(sigma->0) = -90.95513633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4295478E-05 (-0.6905481E-07)
number of electron 50.0000027 magnetization
augmentation part 2.0572501 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1123.11691763
-Hartree energ DENC = -3090.73014704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97059749
PAW double counting = 5868.69462140 -5807.22389877
entropy T*S EENTRO = 0.01500687
eigenvalues EBANDS = -566.42838666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95013789 eV
energy without entropy = -90.96514476 energy(sigma->0) = -90.95514018
--------------------------------------------------------------------------------------------------------
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 -79.6550 2 -79.6520 3 -79.7211 4 -79.7867 5 -93.1603
6 -93.0825 7 -93.2352 8 -93.1532 9 -39.6488 10 -39.6569
11 -39.6754 12 -39.6233 13 -39.7628 14 -39.7508 15 -40.2482
16 -39.6099 17 -39.7005 18 -40.4062
E-fermi : -5.7311 XC(G=0): -2.5753 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3505 2.00000
2 -23.8037 2.00000
3 -23.7849 2.00000
4 -23.2298 2.00000
5 -14.2805 2.00000
6 -13.0431 2.00000
7 -13.0171 2.00000
8 -11.0361 2.00000
9 -10.5062 2.00000
10 -9.9729 2.00000
11 -9.5879 2.00000
12 -9.2590 2.00000
13 -9.1901 2.00000
14 -8.9321 2.00000
15 -8.5233 2.00000
16 -8.4418 2.00000
17 -8.0037 2.00000
18 -7.6306 2.00000
19 -7.5652 2.00000
20 -7.1348 2.00000
21 -6.9230 2.00000
22 -6.6919 2.00000
23 -6.2301 2.00237
24 -6.1654 2.00883
25 -5.8953 1.99047
26 0.1642 0.00000
27 0.3498 0.00000
28 0.4300 0.00000
29 0.6217 0.00000
30 0.7973 0.00000
31 1.2993 0.00000
32 1.4356 0.00000
33 1.5082 0.00000
34 1.5655 0.00000
35 1.7423 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3509 2.00000
2 -23.8041 2.00000
3 -23.7855 2.00000
4 -23.2303 2.00000
5 -14.2806 2.00000
6 -13.0436 2.00000
7 -13.0174 2.00000
8 -11.0368 2.00000
9 -10.5054 2.00000
10 -9.9731 2.00000
11 -9.5889 2.00000
12 -9.2596 2.00000
13 -9.1913 2.00000
14 -8.9321 2.00000
15 -8.5232 2.00000
16 -8.4430 2.00000
17 -8.0040 2.00000
18 -7.6316 2.00000
19 -7.5661 2.00000
20 -7.1362 2.00000
21 -6.9241 2.00000
22 -6.6932 2.00000
23 -6.2265 2.00256
24 -6.1664 2.00867
25 -5.9010 2.00337
26 0.3036 0.00000
27 0.3707 0.00000
28 0.4764 0.00000
29 0.6547 0.00000
30 0.7514 0.00000
31 0.9570 0.00000
32 1.3684 0.00000
33 1.4997 0.00000
34 1.6482 0.00000
35 1.7305 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3509 2.00000
2 -23.8043 2.00000
3 -23.7854 2.00000
4 -23.2303 2.00000
5 -14.2797 2.00000
6 -13.0462 2.00000
7 -13.0175 2.00000
8 -11.0334 2.00000
9 -10.4893 2.00000
10 -9.9883 2.00000
11 -9.5997 2.00000
12 -9.2812 2.00000
13 -9.1887 2.00000
14 -8.9322 2.00000
15 -8.4960 2.00000
16 -8.4238 2.00000
17 -8.0241 2.00000
18 -7.6150 2.00000
19 -7.5653 2.00000
20 -7.1391 2.00000
21 -6.9184 2.00000
22 -6.7092 2.00000
23 -6.2289 2.00243
24 -6.1807 2.00662
25 -5.8886 1.97375
26 0.2363 0.00000
27 0.4170 0.00000
28 0.5151 0.00000
29 0.6134 0.00000
30 0.9082 0.00000
31 1.1730 0.00000
32 1.2506 0.00000
33 1.4948 0.00000
34 1.5346 0.00000
35 1.6993 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3509 2.00000
2 -23.8043 2.00000
3 -23.7854 2.00000
4 -23.2302 2.00000
5 -14.2807 2.00000
6 -13.0434 2.00000
7 -13.0174 2.00000
8 -11.0367 2.00000
9 -10.5062 2.00000
10 -9.9734 2.00000
11 -9.5883 2.00000
12 -9.2596 2.00000
13 -9.1909 2.00000
14 -8.9325 2.00000
15 -8.5236 2.00000
16 -8.4414 2.00000
17 -8.0049 2.00000
18 -7.6313 2.00000
19 -7.5660 2.00000
20 -7.1360 2.00000
21 -6.9219 2.00000
22 -6.6932 2.00000
23 -6.2315 2.00229
24 -6.1667 2.00862
25 -5.8971 1.99483
26 0.2737 0.00000
27 0.4019 0.00000
28 0.5219 0.00000
29 0.5600 0.00000
30 0.7633 0.00000
31 0.8982 0.00000
32 1.3308 0.00000
33 1.6074 0.00000
34 1.6592 0.00000
35 1.7761 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3509 2.00000
2 -23.8041 2.00000
3 -23.7854 2.00000
4 -23.2302 2.00000
5 -14.2797 2.00000
6 -13.0464 2.00000
7 -13.0174 2.00000
8 -11.0333 2.00000
9 -10.4883 2.00000
10 -9.9879 2.00000
11 -9.6004 2.00000
12 -9.2812 2.00000
13 -9.1893 2.00000
14 -8.9319 2.00000
15 -8.4952 2.00000
16 -8.4247 2.00000
17 -8.0239 2.00000
18 -7.6151 2.00000
19 -7.5655 2.00000
20 -7.1395 2.00000
21 -6.9191 2.00000
22 -6.7093 2.00000
23 -6.2245 2.00268
24 -6.1810 2.00658
25 -5.8937 1.98681
26 0.3382 0.00000
27 0.5104 0.00000
28 0.5510 0.00000
29 0.6906 0.00000
30 0.8767 0.00000
31 0.9263 0.00000
32 1.2893 0.00000
33 1.4056 0.00000
34 1.4523 0.00000
35 1.5717 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3508 2.00000
2 -23.8043 2.00000
3 -23.7855 2.00000
4 -23.2302 2.00000
5 -14.2797 2.00000
6 -13.0462 2.00000
7 -13.0174 2.00000
8 -11.0334 2.00000
9 -10.4890 2.00000
10 -9.9884 2.00000
11 -9.5996 2.00000
12 -9.2813 2.00000
13 -9.1892 2.00000
14 -8.9324 2.00000
15 -8.4955 2.00000
16 -8.4231 2.00000
17 -8.0247 2.00000
18 -7.6151 2.00000
19 -7.5653 2.00000
20 -7.1391 2.00000
21 -6.9169 2.00000
22 -6.7091 2.00000
23 -6.2295 2.00240
24 -6.1813 2.00655
25 -5.8897 1.97657
26 0.3404 0.00000
27 0.4018 0.00000
28 0.5525 0.00000
29 0.6843 0.00000
30 0.9194 0.00000
31 0.9809 0.00000
32 1.2199 0.00000
33 1.3745 0.00000
34 1.5508 0.00000
35 1.6625 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3508 2.00000
2 -23.8042 2.00000
3 -23.7854 2.00000
4 -23.2303 2.00000
5 -14.2807 2.00000
6 -13.0435 2.00000
7 -13.0174 2.00000
8 -11.0367 2.00000
9 -10.5052 2.00000
10 -9.9731 2.00000
11 -9.5889 2.00000
12 -9.2596 2.00000
13 -9.1917 2.00000
14 -8.9322 2.00000
15 -8.5231 2.00000
16 -8.4419 2.00000
17 -8.0047 2.00000
18 -7.6314 2.00000
19 -7.5663 2.00000
20 -7.1364 2.00000
21 -6.9226 2.00000
22 -6.6933 2.00000
23 -6.2273 2.00252
24 -6.1664 2.00866
25 -5.9020 2.00553
26 0.2816 0.00000
27 0.4208 0.00000
28 0.5641 0.00000
29 0.6603 0.00000
30 0.8402 0.00000
31 1.0036 0.00000
32 1.2469 0.00000
33 1.3435 0.00000
34 1.5371 0.00000
35 1.6877 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3504 2.00000
2 -23.8039 2.00000
3 -23.7851 2.00000
4 -23.2299 2.00000
5 -14.2795 2.00000
6 -13.0462 2.00000
7 -13.0172 2.00000
8 -11.0329 2.00000
9 -10.4878 2.00000
10 -9.9877 2.00000
11 -9.5999 2.00000
12 -9.2808 2.00000
13 -9.1896 2.00000
14 -8.9317 2.00000
15 -8.4945 2.00000
16 -8.4236 2.00000
17 -8.0239 2.00000
18 -7.6145 2.00000
19 -7.5650 2.00000
20 -7.1390 2.00000
21 -6.9172 2.00000
22 -6.7087 2.00000
23 -6.2247 2.00266
24 -6.1808 2.00660
25 -5.8941 1.98762
26 0.3634 0.00000
27 0.4870 0.00000
28 0.5719 0.00000
29 0.7016 0.00000
30 0.9713 0.00000
31 1.1456 0.00000
32 1.2012 0.00000
33 1.3153 0.00000
34 1.4460 0.00000
35 1.5685 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
13.673 -16.753 -0.048 -0.024 0.005 0.060 0.030 -0.006
-16.753 20.556 0.061 0.030 -0.006 -0.077 -0.038 0.007
-0.048 0.061 -10.248 0.009 -0.037 12.660 -0.012 0.050
-0.024 0.030 0.009 -10.246 0.059 -0.012 12.656 -0.079
0.005 -0.006 -0.037 0.059 -10.337 0.050 -0.079 12.778
0.060 -0.077 12.660 -0.012 0.050 -15.558 0.017 -0.067
0.030 -0.038 -0.012 12.656 -0.079 0.017 -15.553 0.106
-0.006 0.007 0.050 -0.079 12.778 -0.067 0.106 -15.716
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.165 0.079 -0.016 0.067 0.032 -0.007
0.564 0.139 0.156 0.077 -0.015 0.031 0.015 -0.003
0.165 0.156 2.268 -0.025 0.073 0.284 -0.014 0.052
0.079 0.077 -0.025 2.281 -0.114 -0.014 0.284 -0.081
-0.016 -0.015 0.073 -0.114 2.438 0.052 -0.081 0.404
0.067 0.031 0.284 -0.014 0.052 0.040 -0.004 0.015
0.032 0.015 -0.014 0.284 -0.081 -0.004 0.041 -0.023
-0.007 -0.003 0.052 -0.081 0.404 0.015 -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 41.29676 1270.23460 -188.41659 -68.91951 -38.90320 -724.92556
Hartree 764.29863 1714.20223 612.22561 -53.39334 -32.10133 -472.55541
E(xc) -204.69452 -204.00296 -204.82804 -0.11776 -0.11629 -0.61494
Local -1386.17959 -3544.02926 -1009.76336 121.79071 68.71935 1174.44865
n-local 14.52020 14.37647 15.89166 0.57267 0.93990 -0.07056
augment 7.65738 6.96840 7.73390 -0.04379 -0.08423 0.78549
Kinetic 752.81182 734.41517 755.47295 -1.41498 1.02018 23.37599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7562678 -0.3022902 -4.1508154 -1.5259885 -0.5256227 0.4436521
in kB -4.4160297 -0.4843225 -6.6503423 -2.4449041 -0.8421407 0.7108093
external PRESSURE = -3.8502315 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.199E+03 0.710E+02 0.382E+02 -.219E+03 -.807E+02 -.184E+01 0.196E+02 0.984E+01 -.659E-04 -.224E-03 0.114E-04
-.111E+03 -.411E+02 0.172E+03 0.111E+03 0.424E+02 -.192E+03 0.488E+00 -.133E+01 0.195E+02 0.571E-04 0.183E-04 -.187E-03
0.625E+02 0.695E+02 -.192E+03 -.555E+02 -.759E+02 0.211E+03 -.702E+01 0.640E+01 -.184E+02 0.611E-05 -.842E-04 0.132E-03
0.946E+02 -.149E+03 -.496E+00 -.106E+03 0.158E+03 -.617E+01 0.117E+02 -.921E+01 0.665E+01 -.130E-03 0.339E-03 0.150E-03
0.121E+03 0.139E+03 -.100E+02 -.124E+03 -.141E+03 0.102E+02 0.246E+01 0.219E+01 -.176E+00 0.162E-03 -.931E-04 -.772E-04
-.173E+03 0.756E+02 0.376E+02 0.176E+03 -.756E+02 -.377E+02 -.319E+01 -.255E+00 0.121E+00 -.193E-03 -.213E-04 -.361E-04
0.111E+03 -.827E+02 -.142E+03 -.112E+03 0.837E+02 0.144E+03 0.169E+01 -.115E+01 -.246E+01 0.579E-04 0.112E-03 -.424E-04
-.796E+02 -.155E+03 0.550E+02 0.832E+02 0.157E+03 -.565E+02 -.343E+01 -.220E+01 0.127E+01 -.864E-04 -.864E-04 0.902E-05
0.115E+02 0.419E+02 -.286E+02 -.117E+02 -.445E+02 0.304E+02 0.796E-01 0.258E+01 -.189E+01 -.676E-05 -.352E-04 0.267E-05
0.461E+02 0.138E+02 0.270E+02 -.484E+02 -.136E+02 -.289E+02 0.241E+01 -.171E+00 0.193E+01 -.363E-05 -.153E-04 0.527E-05
-.325E+02 0.234E+02 0.391E+02 0.339E+02 -.248E+02 -.417E+02 -.138E+01 0.131E+01 0.260E+01 0.880E-05 -.272E-04 -.363E-04
-.461E+02 0.556E+01 -.295E+02 0.480E+02 -.539E+01 0.319E+02 -.197E+01 -.347E+00 -.239E+01 0.188E-04 0.263E-05 0.226E-04
0.513E+02 -.134E+02 -.120E+02 -.543E+02 0.139E+02 0.118E+02 0.313E+01 -.435E+00 0.883E-01 -.248E-04 0.340E-05 0.296E-04
-.562E+01 -.226E+02 -.491E+02 0.683E+01 0.237E+02 0.518E+02 -.118E+01 -.117E+01 -.271E+01 0.119E-04 0.264E-04 0.337E-04
0.656E+01 -.298E+02 0.293E+02 -.549E+01 0.324E+02 -.331E+02 -.135E+01 -.233E+01 0.410E+01 0.180E-04 0.161E-04 0.365E-04
-.329E+01 -.315E+02 0.446E+02 0.280E+01 0.330E+02 -.472E+02 0.274E+00 -.156E+01 0.280E+01 0.185E-04 0.319E-04 -.339E-04
-.402E+02 -.329E+02 -.197E+02 0.425E+02 0.344E+02 0.215E+02 -.214E+01 -.151E+01 -.181E+01 -.129E-04 0.241E-04 0.117E-04
0.233E+02 -.228E+02 -.687E+01 -.250E+02 0.210E+02 0.106E+02 0.152E+01 0.235E+01 -.410E+01 0.179E-04 0.522E-05 0.456E-04
-----------------------------------------------------------------------------------------------
-.241E+00 -.128E+02 -.150E+02 0.142E-13 0.888E-13 -.231E-13 0.246E+00 0.128E+02 0.150E+02 -.147E-03 -.792E-05 0.778E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70527 2.18044 4.82929 0.009403 0.154085 0.118003
5.49632 4.63765 4.02225 0.134274 -0.061468 -0.020796
3.32755 3.55348 6.74068 -0.073074 -0.022002 0.015019
3.67094 5.89071 5.50170 -0.095552 -0.079981 -0.008124
3.32187 2.25063 5.72677 -0.003900 -0.071870 0.023268
5.99100 3.13444 4.42727 0.032562 -0.196053 0.064276
2.97746 5.16144 6.80237 0.080964 -0.110179 -0.063213
5.00839 6.10513 4.56002 0.156714 -0.095722 -0.234119
3.27821 1.04649 6.59793 -0.034631 -0.011633 -0.084899
2.14981 2.33915 4.79237 0.155536 -0.020602 0.125616
6.63032 2.52611 3.23491 0.025594 -0.042446 0.029032
6.93246 3.28656 5.57779 -0.030076 -0.172338 0.001142
1.50090 5.36913 6.75031 0.087879 0.010128 -0.093446
3.53715 5.71226 8.06869 0.034329 -0.044896 -0.067046
3.46876 8.12822 4.17848 -0.287175 0.201734 0.332612
4.84390 6.84212 3.27947 -0.220685 -0.031759 0.162694
6.01164 6.79561 5.40694 0.160163 -0.037701 0.075505
3.24892 7.76563 4.81335 -0.132326 0.632703 -0.375524
-----------------------------------------------------------------------------------
total drift: 0.005281 0.009343 -0.016245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9501378924 eV
energy without entropy= -90.9651447615 energy(sigma->0) = -90.95514018
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.964 0.005 4.207
2 1.237 2.980 0.005 4.223
3 1.237 2.968 0.005 4.210
4 1.235 2.979 0.005 4.218
5 0.672 0.949 0.298 1.919
6 0.673 0.960 0.307 1.940
7 0.672 0.953 0.303 1.928
8 0.674 0.956 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.150 0.001 0.000 0.151
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.964
User time (sec): 160.056
System time (sec): 0.908
Elapsed time (sec): 161.128
Maximum memory used (kb): 889148.
Average memory used (kb): N/A
Minor page faults: 145513
Major page faults: 0
Voluntary context switches: 3502