iterations/neb0_image05_iter290_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 10:02:24
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 0.469 0.283 0.494- 5 1.64 6 1.64
2 0.614 0.504 0.529- 6 1.65 8 1.66
3 0.246 0.366 0.621- 7 1.64 5 1.65
4 0.183 0.613 0.515- 18 0.96 7 1.65
5 0.326 0.236 0.559- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.618 0.349 0.475- 11 1.47 12 1.48 1 1.64 2 1.65
7 0.229 0.527 0.648- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.580 0.654 0.467- 15 1.48 16 1.49 17 1.49 2 1.66
9 0.346 0.140 0.670- 5 1.49
10 0.243 0.179 0.448- 5 1.49
11 0.647 0.349 0.330- 6 1.47
12 0.715 0.274 0.557- 6 1.48
13 0.122 0.555 0.748- 7 1.49
14 0.362 0.566 0.702- 7 1.48
15 0.549 0.746 0.579- 8 1.48
16 0.462 0.648 0.377- 8 1.49
17 0.696 0.702 0.387- 8 1.49
18 0.204 0.582 0.427- 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)
0.468954950 0.282670830 0.494027830
0.613664720 0.504490870 0.528655240
0.245802890 0.365943240 0.620714620
0.183161830 0.613195110 0.515365690
0.325963590 0.236390370 0.558505100
0.617566460 0.348997320 0.474652210
0.228753750 0.526723440 0.648401480
0.579759250 0.654242610 0.466711910
0.346407360 0.139527030 0.669832190
0.243346350 0.178713860 0.448284650
0.646924000 0.349439910 0.330287960
0.715083460 0.273802450 0.557295480
0.121746610 0.555004830 0.747626050
0.361507540 0.565831560 0.701803750
0.549440010 0.746176450 0.579127280
0.461891270 0.647504640 0.376522250
0.696364100 0.702165950 0.386642570
0.203747940 0.581697680 0.426601970
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)
0.46895495 0.28267083 0.49402783
0.61366472 0.50449087 0.52865524
0.24580289 0.36594324 0.62071462
0.18316183 0.61319511 0.51536569
0.32596359 0.23639037 0.55850510
0.61756646 0.34899732 0.47465221
0.22875375 0.52672344 0.64840148
0.57975925 0.65424261 0.46671191
0.34640736 0.13952703 0.66983219
0.24334635 0.17871386 0.44828465
0.64692400 0.34943991 0.33028796
0.71508346 0.27380245 0.55729548
0.12174661 0.55500483 0.74762605
0.36150754 0.56583156 0.70180375
0.54944001 0.74617645 0.57912728
0.46189127 0.64750464 0.37652225
0.69636410 0.70216595 0.38664257
0.20374794 0.58169768 0.42660197
position of ions in cartesian coordinates (Angst):
4.68954950 2.82670830 4.94027830
6.13664720 5.04490870 5.28655240
2.45802890 3.65943240 6.20714620
1.83161830 6.13195110 5.15365690
3.25963590 2.36390370 5.58505100
6.17566460 3.48997320 4.74652210
2.28753750 5.26723440 6.48401480
5.79759250 6.54242610 4.66711910
3.46407360 1.39527030 6.69832190
2.43346350 1.78713860 4.48284650
6.46924000 3.49439910 3.30287960
7.15083460 2.73802450 5.57295480
1.21746610 5.55004830 7.47626050
3.61507540 5.65831560 7.01803750
5.49440010 7.46176450 5.79127280
4.61891270 6.47504640 3.76522250
6.96364100 7.02165950 3.86642570
2.03747940 5.81697680 4.26601970
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3682617E+03 (-0.1431382E+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 = 903.71011744
-Hartree energ DENC = -2697.61109286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91488339
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02249247
eigenvalues EBANDS = -270.45449986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.26173363 eV
energy without entropy = 368.28422611 energy(sigma->0) = 368.26923112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3635072E+03 (-0.3498014E+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 = 903.71011744
-Hartree energ DENC = -2697.61109286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91488339
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00578231
eigenvalues EBANDS = -633.98994536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.75456292 eV
energy without entropy = 4.74878061 energy(sigma->0) = 4.75263548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9997133E+02 (-0.9962408E+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 = 903.71011744
-Hartree energ DENC = -2697.61109286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91488339
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02615055
eigenvalues EBANDS = -733.98164591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.21676939 eV
energy without entropy = -95.24291994 energy(sigma->0) = -95.22548624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4961999E+01 (-0.4948980E+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 = 903.71011744
-Hartree energ DENC = -2697.61109286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91488339
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02702793
eigenvalues EBANDS = -738.94452184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17876794 eV
energy without entropy = -100.20579587 energy(sigma->0) = -100.18777725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1006178E+00 (-0.1005689E+00)
number of electron 49.9999876 magnetization
augmentation part 2.6758313 magnetization
Broyden mixing:
rms(total) = 0.22268E+01 rms(broyden)= 0.22256E+01
rms(prec ) = 0.27395E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2697.61109286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91488339
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02693675
eigenvalues EBANDS = -739.04504842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27938570 eV
energy without entropy = -100.30632245 energy(sigma->0) = -100.28836462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8686895E+01 (-0.3110437E+01)
number of electron 49.9999896 magnetization
augmentation part 2.1120671 magnetization
Broyden mixing:
rms(total) = 0.11774E+01 rms(broyden)= 0.11770E+01
rms(prec ) = 0.13122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2800.96299802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69257472
PAW double counting = 3107.35068846 -3045.77363503
entropy T*S EENTRO = 0.02533830
eigenvalues EBANDS = -632.26972763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59249057 eV
energy without entropy = -91.61782887 energy(sigma->0) = -91.60093667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8346619E+00 (-0.1779714E+00)
number of electron 49.9999897 magnetization
augmentation part 2.0270513 magnetization
Broyden mixing:
rms(total) = 0.48472E+00 rms(broyden)= 0.48464E+00
rms(prec ) = 0.59310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
1.1222 1.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2826.96112014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76740478
PAW double counting = 4737.08948070 -4675.62667750
entropy T*S EENTRO = 0.02458798
eigenvalues EBANDS = -607.39677311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75782866 eV
energy without entropy = -90.78241664 energy(sigma->0) = -90.76602465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3859847E+00 (-0.5326528E-01)
number of electron 49.9999897 magnetization
augmentation part 2.0471563 magnetization
Broyden mixing:
rms(total) = 0.17625E+00 rms(broyden)= 0.17623E+00
rms(prec ) = 0.23904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
2.1730 1.0850 1.0850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2842.30419406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01291120
PAW double counting = 5446.44726744 -5384.99334456
entropy T*S EENTRO = 0.02562564
eigenvalues EBANDS = -592.90537824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37184395 eV
energy without entropy = -90.39746959 energy(sigma->0) = -90.38038583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8937811E-01 (-0.1397933E-01)
number of electron 49.9999896 magnetization
augmentation part 2.0538219 magnetization
Broyden mixing:
rms(total) = 0.50828E-01 rms(broyden)= 0.50770E-01
rms(prec ) = 0.98485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
2.2730 1.1351 1.1351 0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2857.59837203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00248381
PAW double counting = 5763.48072400 -5702.07977340
entropy T*S EENTRO = 0.02512072
eigenvalues EBANDS = -578.45791757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28246584 eV
energy without entropy = -90.30758655 energy(sigma->0) = -90.29083941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9630500E-02 (-0.2412730E-02)
number of electron 49.9999897 magnetization
augmentation part 2.0469113 magnetization
Broyden mixing:
rms(total) = 0.31933E-01 rms(broyden)= 0.31905E-01
rms(prec ) = 0.66912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
2.2088 1.9883 1.0686 1.0686 0.7249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2863.05614087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25102135
PAW double counting = 5793.66851473 -5732.28312779
entropy T*S EENTRO = 0.02512994
eigenvalues EBANDS = -573.22350133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27283534 eV
energy without entropy = -90.29796527 energy(sigma->0) = -90.28121198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9037380E-03 (-0.1145266E-02)
number of electron 49.9999897 magnetization
augmentation part 2.0425131 magnetization
Broyden mixing:
rms(total) = 0.18871E-01 rms(broyden)= 0.18865E-01
rms(prec ) = 0.41608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
2.4508 2.4508 1.1658 1.1658 0.9631 0.7141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2868.29825154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40609070
PAW double counting = 5771.13158055 -5709.73178052
entropy T*S EENTRO = 0.02490102
eigenvalues EBANDS = -568.15154792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27373907 eV
energy without entropy = -90.29864010 energy(sigma->0) = -90.28203941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3710867E-02 (-0.5620585E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0471488 magnetization
Broyden mixing:
rms(total) = 0.12562E-01 rms(broyden)= 0.12557E-01
rms(prec ) = 0.25744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
2.6471 2.4131 1.1502 1.1502 1.1038 0.9943 0.6977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2870.43609378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41702622
PAW double counting = 5731.14069756 -5669.71176110
entropy T*S EENTRO = 0.02502053
eigenvalues EBANDS = -566.05760800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27744994 eV
energy without entropy = -90.30247047 energy(sigma->0) = -90.28579012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2639733E-02 (-0.1269088E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0464051 magnetization
Broyden mixing:
rms(total) = 0.78285E-02 rms(broyden)= 0.78280E-02
rms(prec ) = 0.17444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
3.5120 2.4964 1.8037 1.1550 1.1550 1.0442 0.9351 0.7026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2872.20579066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46915800
PAW double counting = 5736.33376036 -5674.90621916
entropy T*S EENTRO = 0.02500482
eigenvalues EBANDS = -564.34127167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28008967 eV
energy without entropy = -90.30509449 energy(sigma->0) = -90.28842461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.4355299E-02 (-0.2338471E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0443773 magnetization
Broyden mixing:
rms(total) = 0.61057E-02 rms(broyden)= 0.61000E-02
rms(prec ) = 0.10452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6310
4.1311 2.5549 2.2037 1.0935 1.0935 0.9459 0.7067 0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2873.95857849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49230414
PAW double counting = 5736.15975190 -5674.73071521
entropy T*S EENTRO = 0.02497425
eigenvalues EBANDS = -562.61745021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28444497 eV
energy without entropy = -90.30941923 energy(sigma->0) = -90.29276972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2337236E-02 (-0.4647656E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0450292 magnetization
Broyden mixing:
rms(total) = 0.26941E-02 rms(broyden)= 0.26924E-02
rms(prec ) = 0.56206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7594
5.1936 2.6508 2.3773 1.1111 1.1111 1.3104 1.1144 1.1144 0.9016 0.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2874.18279372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48599185
PAW double counting = 5735.75015775 -5674.31931490
entropy T*S EENTRO = 0.02501738
eigenvalues EBANDS = -562.39110920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28678221 eV
energy without entropy = -90.31179959 energy(sigma->0) = -90.29512134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2591530E-02 (-0.7993273E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0461151 magnetization
Broyden mixing:
rms(total) = 0.41802E-02 rms(broyden)= 0.41778E-02
rms(prec ) = 0.57129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7914
6.0812 2.8287 2.2183 1.9216 1.1277 1.1277 0.9659 0.7096 0.8491 0.9376
0.9376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2874.30356919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47714968
PAW double counting = 5734.47634115 -5673.04535088
entropy T*S EENTRO = 0.02499873
eigenvalues EBANDS = -562.26421187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28937374 eV
energy without entropy = -90.31437247 energy(sigma->0) = -90.29770665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.5252314E-03 (-0.8407652E-05)
number of electron 49.9999897 magnetization
augmentation part 2.0458451 magnetization
Broyden mixing:
rms(total) = 0.25632E-02 rms(broyden)= 0.25630E-02
rms(prec ) = 0.36254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8225
6.4246 2.9150 2.4760 1.8435 1.0918 1.0918 1.2025 1.2025 0.7107 1.0074
1.0074 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2874.28636145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47340144
PAW double counting = 5734.79664116 -5673.36576676
entropy T*S EENTRO = 0.02500599
eigenvalues EBANDS = -562.27808799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28989897 eV
energy without entropy = -90.31490496 energy(sigma->0) = -90.29823430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.6209373E-03 (-0.2671499E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0453012 magnetization
Broyden mixing:
rms(total) = 0.15388E-02 rms(broyden)= 0.15355E-02
rms(prec ) = 0.20648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8826
7.0450 3.4438 2.5685 2.1169 1.4558 1.0239 1.0239 1.1416 1.1416 0.7103
0.9027 0.9497 0.9497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2874.35480160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47602917
PAW double counting = 5738.68693939 -5677.25655346
entropy T*S EENTRO = 0.02500386
eigenvalues EBANDS = -562.21240591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29051991 eV
energy without entropy = -90.31552377 energy(sigma->0) = -90.29885453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2056490E-03 (-0.3842398E-05)
number of electron 49.9999897 magnetization
augmentation part 2.0452531 magnetization
Broyden mixing:
rms(total) = 0.17839E-02 rms(broyden)= 0.17838E-02
rms(prec ) = 0.22382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
7.3938 3.8513 2.6836 2.2857 1.5724 1.0356 1.0356 1.1219 1.1219 0.7103
1.0140 1.0140 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2874.35356878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47570760
PAW double counting = 5738.60790000 -5677.17768829
entropy T*S EENTRO = 0.02499464
eigenvalues EBANDS = -562.21333936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29072556 eV
energy without entropy = -90.31572020 energy(sigma->0) = -90.29905710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6920997E-04 (-0.1029544E-05)
number of electron 49.9999897 magnetization
augmentation part 2.0451768 magnetization
Broyden mixing:
rms(total) = 0.12595E-02 rms(broyden)= 0.12595E-02
rms(prec ) = 0.15985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8990
7.5350 4.0833 2.6270 2.3467 1.6744 1.1575 1.1575 1.1281 1.1281 1.0162
1.0162 1.1120 0.7105 0.8806 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2874.35139233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47571267
PAW double counting = 5738.15077594 -5676.72065443
entropy T*S EENTRO = 0.02499138
eigenvalues EBANDS = -562.21549663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29079477 eV
energy without entropy = -90.31578615 energy(sigma->0) = -90.29912523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3924177E-04 (-0.4919741E-05)
number of electron 49.9999897 magnetization
augmentation part 2.0454206 magnetization
Broyden mixing:
rms(total) = 0.68469E-03 rms(broyden)= 0.68296E-03
rms(prec ) = 0.88365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9164
7.7959 4.3518 2.7410 2.4680 1.8156 1.1637 1.1637 1.3835 1.0580 1.0580
1.1694 1.1694 0.7101 0.8907 0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2874.32726011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47457901
PAW double counting = 5736.85610851 -5675.42566766
entropy T*S EENTRO = 0.02499361
eigenvalues EBANDS = -562.23885601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29083401 eV
energy without entropy = -90.31582762 energy(sigma->0) = -90.29916521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1685367E-04 (-0.6453399E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0454170 magnetization
Broyden mixing:
rms(total) = 0.44599E-03 rms(broyden)= 0.44591E-03
rms(prec ) = 0.54994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8788
7.8793 4.5068 2.6002 2.6002 1.8991 1.6159 1.1395 1.1395 1.0332 1.0332
1.0809 1.0809 0.7104 0.8723 0.8723 0.9381 0.9381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2874.32807725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47466989
PAW double counting = 5736.77289443 -5675.34249573
entropy T*S EENTRO = 0.02499678
eigenvalues EBANDS = -562.23810762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29085086 eV
energy without entropy = -90.31584765 energy(sigma->0) = -90.29918312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3299063E-05 (-0.1947636E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0454170 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.71011744
-Hartree energ DENC = -2874.32175763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47430423
PAW double counting = 5736.61803375 -5675.18752875
entropy T*S EENTRO = 0.02499722
eigenvalues EBANDS = -562.24417161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29085416 eV
energy without entropy = -90.31585138 energy(sigma->0) = -90.29918657
--------------------------------------------------------------------------------------------------------
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 -79.6831 2 -79.5670 3 -79.6537 4 -79.6527 5 -93.1367
6 -93.0997 7 -92.9688 8 -92.7047 9 -39.6330 10 -39.5956
11 -39.7651 12 -39.7231 13 -39.6011 14 -39.5246 15 -39.7460
16 -39.7398 17 -39.6440 18 -44.0784
E-fermi : -5.7483 XC(G=0): -2.6367 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2246 2.00000
2 -23.9984 2.00000
3 -23.6130 2.00000
4 -23.2961 2.00000
5 -14.1108 2.00000
6 -13.3786 2.00000
7 -12.5921 2.00000
8 -11.7638 2.00000
9 -10.5010 2.00000
10 -9.6165 2.00000
11 -9.4816 2.00000
12 -9.1850 2.00000
13 -8.9035 2.00000
14 -8.7360 2.00000
15 -8.3846 2.00000
16 -8.0366 2.00000
17 -7.9409 2.00000
18 -7.6083 2.00000
19 -7.3947 2.00000
20 -6.9305 2.00000
21 -6.8165 2.00000
22 -6.4093 2.00003
23 -6.3346 2.00027
24 -5.9576 2.05864
25 -5.8946 1.94078
26 -0.0082 0.00000
27 0.0942 0.00000
28 0.4085 0.00000
29 0.6526 0.00000
30 0.6797 0.00000
31 1.2363 0.00000
32 1.4639 0.00000
33 1.5313 0.00000
34 1.5808 0.00000
35 1.7651 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2251 2.00000
2 -23.9990 2.00000
3 -23.6134 2.00000
4 -23.2966 2.00000
5 -14.1109 2.00000
6 -13.3790 2.00000
7 -12.5924 2.00000
8 -11.7643 2.00000
9 -10.5011 2.00000
10 -9.6150 2.00000
11 -9.4815 2.00000
12 -9.1852 2.00000
13 -8.9100 2.00000
14 -8.7371 2.00000
15 -8.3806 2.00000
16 -8.0400 2.00000
17 -7.9416 2.00000
18 -7.6054 2.00000
19 -7.3949 2.00000
20 -6.9337 2.00000
21 -6.8178 2.00000
22 -6.4097 2.00003
23 -6.3354 2.00027
24 -5.9603 2.06056
25 -5.8949 1.94183
26 0.0906 0.00000
27 0.1676 0.00000
28 0.3850 0.00000
29 0.5742 0.00000
30 0.8818 0.00000
31 1.0253 0.00000
32 1.2799 0.00000
33 1.4447 0.00000
34 1.6307 0.00000
35 1.7828 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2252 2.00000
2 -23.9988 2.00000
3 -23.6135 2.00000
4 -23.2965 2.00000
5 -14.1108 2.00000
6 -13.3790 2.00000
7 -12.5931 2.00000
8 -11.7638 2.00000
9 -10.4980 2.00000
10 -9.6224 2.00000
11 -9.4803 2.00000
12 -9.1846 2.00000
13 -8.9026 2.00000
14 -8.7367 2.00000
15 -8.3902 2.00000
16 -8.0389 2.00000
17 -7.9393 2.00000
18 -7.6098 2.00000
19 -7.3933 2.00000
20 -6.9310 2.00000
21 -6.8162 2.00000
22 -6.4102 2.00003
23 -6.3380 2.00025
24 -5.9550 2.05657
25 -5.8948 1.94148
26 0.0119 0.00000
27 0.2543 0.00000
28 0.5043 0.00000
29 0.5419 0.00000
30 0.7397 0.00000
31 0.9695 0.00000
32 1.4323 0.00000
33 1.4859 0.00000
34 1.5516 0.00000
35 1.6236 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2252 2.00000
2 -23.9988 2.00000
3 -23.6134 2.00000
4 -23.2966 2.00000
5 -14.1110 2.00000
6 -13.3790 2.00000
7 -12.5925 2.00000
8 -11.7643 2.00000
9 -10.5013 2.00000
10 -9.6168 2.00000
11 -9.4820 2.00000
12 -9.1854 2.00000
13 -8.9039 2.00000
14 -8.7365 2.00000
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16 -8.0370 2.00000
17 -7.9415 2.00000
18 -7.6090 2.00000
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20 -6.9314 2.00000
21 -6.8174 2.00000
22 -6.4101 2.00003
23 -6.3353 2.00027
24 -5.9583 2.05916
25 -5.8954 1.94324
26 0.0118 0.00000
27 0.1018 0.00000
28 0.4857 0.00000
29 0.6699 0.00000
30 0.7154 0.00000
31 1.0913 0.00000
32 1.3188 0.00000
33 1.4246 0.00000
34 1.6463 0.00000
35 1.6941 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2251 2.00000
2 -23.9989 2.00000
3 -23.6135 2.00000
4 -23.2965 2.00000
5 -14.1107 2.00000
6 -13.3791 2.00000
7 -12.5930 2.00000
8 -11.7639 2.00000
9 -10.4978 2.00000
10 -9.6204 2.00000
11 -9.4798 2.00000
12 -9.1844 2.00000
13 -8.9086 2.00000
14 -8.7373 2.00000
15 -8.3858 2.00000
16 -8.0418 2.00000
17 -7.9395 2.00000
18 -7.6057 2.00000
19 -7.3929 2.00000
20 -6.9332 2.00000
21 -6.8170 2.00000
22 -6.4099 2.00003
23 -6.3379 2.00025
24 -5.9566 2.05786
25 -5.8944 1.94008
26 0.1207 0.00000
27 0.2137 0.00000
28 0.5928 0.00000
29 0.6636 0.00000
30 0.7055 0.00000
31 1.1578 0.00000
32 1.2429 0.00000
33 1.3208 0.00000
34 1.4228 0.00000
35 1.4763 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2250 2.00000
2 -23.9989 2.00000
3 -23.6135 2.00000
4 -23.2966 2.00000
5 -14.1108 2.00000
6 -13.3789 2.00000
7 -12.5932 2.00000
8 -11.7638 2.00000
9 -10.4980 2.00000
10 -9.6223 2.00000
11 -9.4804 2.00000
12 -9.1846 2.00000
13 -8.9025 2.00000
14 -8.7367 2.00000
15 -8.3902 2.00000
16 -8.0389 2.00000
17 -7.9391 2.00000
18 -7.6097 2.00000
19 -7.3932 2.00000
20 -6.9310 2.00000
21 -6.8166 2.00000
22 -6.4101 2.00003
23 -6.3379 2.00025
24 -5.9549 2.05646
25 -5.8948 1.94155
26 0.0266 0.00000
27 0.2137 0.00000
28 0.5401 0.00000
29 0.6880 0.00000
30 0.7969 0.00000
31 1.0459 0.00000
32 1.1476 0.00000
33 1.3988 0.00000
34 1.5022 0.00000
35 1.5927 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2251 2.00000
2 -23.9989 2.00000
3 -23.6134 2.00000
4 -23.2965 2.00000
5 -14.1109 2.00000
6 -13.3790 2.00000
7 -12.5924 2.00000
8 -11.7642 2.00000
9 -10.5010 2.00000
10 -9.6149 2.00000
11 -9.4816 2.00000
12 -9.1851 2.00000
13 -8.9100 2.00000
14 -8.7370 2.00000
15 -8.3806 2.00000
16 -8.0400 2.00000
17 -7.9415 2.00000
18 -7.6053 2.00000
19 -7.3950 2.00000
20 -6.9335 2.00000
21 -6.8181 2.00000
22 -6.4096 2.00003
23 -6.3355 2.00027
24 -5.9600 2.06036
25 -5.8952 1.94261
26 0.0919 0.00000
27 0.1580 0.00000
28 0.5230 0.00000
29 0.5656 0.00000
30 0.9522 0.00000
31 1.0192 0.00000
32 1.2091 0.00000
33 1.2885 0.00000
34 1.5718 0.00000
35 1.6717 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2247 2.00000
2 -23.9985 2.00000
3 -23.6131 2.00000
4 -23.2962 2.00000
5 -14.1106 2.00000
6 -13.3789 2.00000
7 -12.5928 2.00000
8 -11.7635 2.00000
9 -10.4975 2.00000
10 -9.6201 2.00000
11 -9.4796 2.00000
12 -9.1840 2.00000
13 -8.9083 2.00000
14 -8.7368 2.00000
15 -8.3853 2.00000
16 -8.0414 2.00000
17 -7.9388 2.00000
18 -7.6052 2.00000
19 -7.3925 2.00000
20 -6.9325 2.00000
21 -6.8168 2.00000
22 -6.4093 2.00003
23 -6.3373 2.00025
24 -5.9559 2.05730
25 -5.8941 1.93921
26 0.1387 0.00000
27 0.1779 0.00000
28 0.6404 0.00000
29 0.6816 0.00000
30 0.9174 0.00000
31 1.1070 0.00000
32 1.2202 0.00000
33 1.2665 0.00000
34 1.3134 0.00000
35 1.5100 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
13.683 -16.765 -0.009 -0.022 -0.002 0.011 0.028 0.003
-16.765 20.572 0.011 0.029 0.003 -0.014 -0.036 -0.004
-0.009 0.011 -10.243 0.014 -0.054 12.651 -0.018 0.073
-0.022 0.029 0.014 -10.228 0.043 -0.018 12.632 -0.058
-0.002 0.003 -0.054 0.043 -10.362 0.073 -0.058 12.811
0.011 -0.014 12.651 -0.018 0.073 -15.545 0.025 -0.098
0.028 -0.036 -0.018 12.632 -0.058 0.025 -15.519 0.078
0.003 -0.004 0.073 -0.058 12.811 -0.098 0.078 -15.759
total augmentation occupancy for first ion, spin component: 1
3.033 0.586 0.035 0.077 0.006 0.014 0.031 0.002
0.586 0.141 0.029 0.072 0.007 0.006 0.014 0.001
0.035 0.029 2.265 -0.031 0.117 0.277 -0.019 0.076
0.077 0.072 -0.031 2.272 -0.078 -0.019 0.266 -0.057
0.006 0.007 0.117 -0.078 2.521 0.076 -0.057 0.444
0.014 0.006 0.277 -0.019 0.076 0.038 -0.006 0.022
0.031 0.014 -0.019 0.266 -0.057 -0.006 0.036 -0.016
0.002 0.001 0.076 -0.057 0.444 0.022 -0.016 0.086
------------------------ 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 756.85338 873.66520 -726.81044 -64.31022 -35.47370 -297.73784
Hartree 1432.13844 1336.59249 105.60823 -28.73297 -33.89229 -204.96594
E(xc) -204.33277 -203.66455 -204.37649 -0.07449 0.07700 -0.25708
Local -2777.43241 -2769.73867 43.40435 87.87281 74.84607 492.16168
n-local 16.14100 15.37553 17.80983 -1.07485 -0.46626 0.39803
augment 7.94262 6.95354 6.89635 0.38305 -0.32678 0.44674
Kinetic 758.49077 730.59366 747.34092 6.60350 -4.51700 9.85226
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6659201 -2.6897486 -2.5941999 0.6668209 0.2470466 -0.1021614
in kB -4.2712767 -4.3094542 -4.1563682 1.0683653 0.3958124 -0.1636807
external PRESSURE = -4.2456997 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.134E+03 0.771E+02 0.332E+02 -.138E+03 -.862E+02 0.914E+00 0.347E+01 0.913E+01 0.913E-04 -.279E-03 -.353E-03
-.120E+03 -.664E+02 -.752E+02 0.125E+03 0.675E+02 0.978E+02 -.572E+01 -.108E+01 -.226E+02 -.660E-03 -.268E-03 -.113E-02
0.125E+03 0.783E+02 -.994E+02 -.137E+03 -.847E+02 0.106E+03 0.114E+02 0.621E+01 -.720E+01 0.399E-03 -.290E-03 0.427E-03
0.114E+03 -.163E+03 0.657E+02 -.132E+03 0.193E+03 -.540E+02 0.185E+02 -.303E+02 -.115E+02 0.567E-04 0.106E-03 0.547E-03
0.622E+02 0.166E+03 -.803E+01 -.634E+02 -.169E+03 0.810E+01 0.113E+01 0.334E+01 -.470E-01 0.497E-03 -.178E-04 0.249E-04
-.142E+03 0.847E+02 0.617E+02 0.145E+03 -.854E+02 -.632E+02 -.292E+01 0.894E+00 0.188E+01 -.544E-03 -.216E-02 -.745E-03
0.336E+02 -.758E+02 -.137E+03 -.323E+02 0.775E+02 0.140E+03 -.119E+01 -.166E+01 -.254E+01 0.895E-04 -.590E-04 0.127E-03
-.209E+02 -.145E+03 0.537E+02 0.201E+02 0.147E+03 -.553E+02 0.928E+00 -.279E+01 0.155E+01 -.699E-03 0.183E-02 -.915E-03
-.832E-01 0.395E+02 -.348E+02 0.558E+00 -.415E+02 0.371E+02 -.414E+00 0.206E+01 -.238E+01 0.448E-04 -.888E-06 0.461E-04
0.288E+02 0.309E+02 0.327E+02 -.305E+02 -.321E+02 -.349E+02 0.174E+01 0.122E+01 0.232E+01 0.159E-03 0.170E-04 0.145E-04
-.211E+02 0.978E+01 0.501E+02 0.219E+02 -.985E+01 -.536E+02 -.625E+00 -.123E-01 0.319E+01 -.106E-03 -.776E-04 -.426E-04
-.375E+02 0.290E+02 -.193E+02 0.397E+02 -.306E+02 0.210E+02 -.211E+01 0.163E+01 -.182E+01 -.105E-03 -.179E-04 0.422E-05
0.314E+02 -.136E+02 -.411E+02 -.337E+02 0.141E+02 0.432E+02 0.231E+01 -.641E+00 -.212E+01 0.185E-04 -.141E-04 0.513E-04
-.233E+02 -.232E+02 -.379E+02 0.262E+02 0.243E+02 0.391E+02 -.284E+01 -.770E+00 -.117E+01 -.840E-05 0.692E-05 0.918E-04
-.179E+01 -.358E+02 -.245E+02 0.117E+01 0.379E+02 0.270E+02 0.671E+00 -.196E+01 -.241E+01 -.121E-03 0.726E-04 -.236E-04
0.169E+02 -.184E+02 0.362E+02 -.195E+02 0.183E+02 -.382E+02 0.244E+01 0.979E-01 0.188E+01 0.129E-04 0.578E-04 -.244E-04
-.286E+02 -.244E+02 0.258E+02 0.310E+02 0.254E+02 -.274E+02 -.242E+01 -.983E+00 0.167E+01 -.130E-03 0.602E-05 -.780E-04
-.298E+01 0.118E+02 0.988E+02 0.481E+01 -.144E+02 -.107E+03 -.166E+01 0.258E+01 0.791E+01 0.170E-04 0.208E-04 0.122E-03
-----------------------------------------------------------------------------------------------
-.202E+02 0.187E+02 0.243E+02 0.533E-14 0.192E-12 0.568E-13 0.202E+02 -.186E+02 -.243E+02 -.986E-03 -.107E-02 -.186E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68955 2.82671 4.94028 0.003052 -0.167070 -0.035153
6.13665 5.04491 5.28655 0.089381 0.003112 -0.032306
2.45803 3.65943 6.20715 -0.227645 -0.192777 -0.153008
1.83162 6.13195 5.15366 -0.103385 -0.013271 0.232743
3.25964 2.36390 5.58505 -0.140071 0.137384 0.025850
6.17566 3.48997 4.74652 -0.357890 0.164754 0.379377
2.28754 5.26723 6.48401 0.034112 -0.042427 0.093979
5.79759 6.54243 4.66712 0.176305 -0.059969 -0.011329
3.46407 1.39527 6.69832 0.060530 0.011850 -0.067794
2.43346 1.78714 4.48285 0.053854 0.023925 0.090707
6.46924 3.49440 3.30288 0.147332 -0.086443 -0.264366
7.15083 2.73802 5.57295 0.072999 -0.014154 -0.040037
1.21747 5.55005 7.47626 0.000695 -0.126674 0.013619
3.61508 5.65832 7.01804 0.123744 0.305163 -0.006596
5.49440 7.46176 5.79127 0.049933 0.062082 0.054157
4.61891 6.47505 3.76522 -0.151679 -0.022583 -0.108263
6.96364 7.02166 3.86643 -0.002498 0.061030 0.053941
2.03748 5.81698 4.26602 0.171231 -0.043932 -0.225520
-----------------------------------------------------------------------------------
total drift: -0.004236 0.001161 0.002945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2908541615 eV
energy without entropy= -90.3158513784 energy(sigma->0) = -90.29918657
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.988 0.004 4.223
2 1.238 2.964 0.006 4.207
3 1.234 2.978 0.004 4.216
4 1.243 2.953 0.010 4.206
5 0.669 0.950 0.309 1.928
6 0.673 0.961 0.309 1.943
7 0.675 0.961 0.305 1.941
8 0.689 0.982 0.201 1.873
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.75 1.15 26.07
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): 159.973
User time (sec): 159.133
System time (sec): 0.840
Elapsed time (sec): 160.160
Maximum memory used (kb): 883072.
Average memory used (kb): N/A
Minor page faults: 103370
Major page faults: 0
Voluntary context switches: 4244