iterations/neb0_image05_iter161_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:59:57
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 0.475 0.233 0.487- 6 1.64 5 1.64
2 0.536 0.495 0.479- 8 1.65 6 1.65
3 0.301 0.362 0.652- 5 1.63 7 1.65
4 0.234 0.586 0.514- 18 0.98 7 1.66
5 0.331 0.227 0.565- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.595 0.341 0.460- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.259 0.520 0.665- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.548 0.654 0.435- 16 1.47 15 1.50 17 1.51 2 1.65
9 0.337 0.115 0.662- 5 1.48
10 0.225 0.204 0.463- 5 1.49
11 0.648 0.319 0.322- 6 1.50
12 0.701 0.315 0.562- 6 1.49
13 0.133 0.529 0.744- 7 1.49
14 0.368 0.589 0.739- 7 1.49
15 0.451 0.737 0.512- 8 1.50
16 0.517 0.663 0.292- 8 1.47
17 0.684 0.706 0.474- 8 1.51
18 0.267 0.677 0.504- 4 0.98
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)
0.475090060 0.233113550 0.486516060
0.536413530 0.494884580 0.478591480
0.301390790 0.361844470 0.652277820
0.234180290 0.585752350 0.514211380
0.330924760 0.226683420 0.565441530
0.594962820 0.341484020 0.460489080
0.258536430 0.520177810 0.665195760
0.548151600 0.653505800 0.434893610
0.336773110 0.115377540 0.662225390
0.225155570 0.204128520 0.463164210
0.648459060 0.319432930 0.321933930
0.700946540 0.314887270 0.562027740
0.132617180 0.528869750 0.743507010
0.368323070 0.589147810 0.738837530
0.450578650 0.737126750 0.511689960
0.516666390 0.662762690 0.291890620
0.683963170 0.705961610 0.473941540
0.266953000 0.677377070 0.504223470
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)
0.47509006 0.23311355 0.48651606
0.53641353 0.49488458 0.47859148
0.30139079 0.36184447 0.65227782
0.23418029 0.58575235 0.51421138
0.33092476 0.22668342 0.56544153
0.59496282 0.34148402 0.46048908
0.25853643 0.52017781 0.66519576
0.54815160 0.65350580 0.43489361
0.33677311 0.11537754 0.66222539
0.22515557 0.20412852 0.46316421
0.64845906 0.31943293 0.32193393
0.70094654 0.31488727 0.56202774
0.13261718 0.52886975 0.74350701
0.36832307 0.58914781 0.73883753
0.45057865 0.73712675 0.51168996
0.51666639 0.66276269 0.29189062
0.68396317 0.70596161 0.47394154
0.26695300 0.67737707 0.50422347
position of ions in cartesian coordinates (Angst):
4.75090060 2.33113550 4.86516060
5.36413530 4.94884580 4.78591480
3.01390790 3.61844470 6.52277820
2.34180290 5.85752350 5.14211380
3.30924760 2.26683420 5.65441530
5.94962820 3.41484020 4.60489080
2.58536430 5.20177810 6.65195760
5.48151600 6.53505800 4.34893610
3.36773110 1.15377540 6.62225390
2.25155570 2.04128520 4.63164210
6.48459060 3.19432930 3.21933930
7.00946540 3.14887270 5.62027740
1.32617180 5.28869750 7.43507010
3.68323070 5.89147810 7.38837530
4.50578650 7.37126750 5.11689960
5.16666390 6.62762690 2.91890620
6.83963170 7.05961610 4.73941540
2.66953000 6.77377070 5.04223470
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (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) : 0.3674006E+03 (-0.1432315E+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 = 1020.08030692
-Hartree energ DENC = -2814.54631932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07831636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00509197
eigenvalues EBANDS = -270.93138071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.40064927 eV
energy without entropy = 367.40574124 energy(sigma->0) = 367.40234659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3656216E+03 (-0.3523866E+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 = 1020.08030692
-Hartree energ DENC = -2814.54631932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07831636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00647430
eigenvalues EBANDS = -636.56451923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.77907701 eV
energy without entropy = 1.77260272 energy(sigma->0) = 1.77691892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9708359E+02 (-0.9674797E+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 = 1020.08030692
-Hartree energ DENC = -2814.54631932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07831636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01623451
eigenvalues EBANDS = -733.65786957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.30451311 eV
energy without entropy = -95.32074763 energy(sigma->0) = -95.30992462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4561809E+01 (-0.4551774E+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 = 1020.08030692
-Hartree energ DENC = -2814.54631932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07831636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02208076
eigenvalues EBANDS = -738.22552520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.86632249 eV
energy without entropy = -99.88840326 energy(sigma->0) = -99.87368275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9079745E-01 (-0.9076145E-01)
number of electron 49.9999898 magnetization
augmentation part 2.6605821 magnetization
Broyden mixing:
rms(total) = 0.22109E+01 rms(broyden)= 0.22098E+01
rms(prec ) = 0.27171E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2814.54631932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07831636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02172782
eigenvalues EBANDS = -738.31596971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95711995 eV
energy without entropy = -99.97884777 energy(sigma->0) = -99.96436255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8457161E+01 (-0.3018385E+01)
number of electron 49.9999914 magnetization
augmentation part 2.1028301 magnetization
Broyden mixing:
rms(total) = 0.11651E+01 rms(broyden)= 0.11647E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
1.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2916.19441300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74223627
PAW double counting = 3094.67977140 -3033.06839593
entropy T*S EENTRO = 0.02498114
eigenvalues EBANDS = -633.39959729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49995929 eV
energy without entropy = -91.52494043 energy(sigma->0) = -91.50828633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8027090E+00 (-0.1812272E+00)
number of electron 49.9999915 magnetization
augmentation part 2.0163472 magnetization
Broyden mixing:
rms(total) = 0.48024E+00 rms(broyden)= 0.48017E+00
rms(prec ) = 0.58747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1357 1.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2942.33139546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80867418
PAW double counting = 4712.83016910 -4651.32785343
entropy T*S EENTRO = 0.02431427
eigenvalues EBANDS = -608.41661707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69725031 eV
energy without entropy = -90.72156458 energy(sigma->0) = -90.70535507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3788194E+00 (-0.5381976E-01)
number of electron 49.9999914 magnetization
augmentation part 2.0397722 magnetization
Broyden mixing:
rms(total) = 0.16915E+00 rms(broyden)= 0.16913E+00
rms(prec ) = 0.23185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.2063 1.0974 1.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2957.53377148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02289345
PAW double counting = 5413.54569255 -5352.04726618
entropy T*S EENTRO = 0.02447463
eigenvalues EBANDS = -594.04591198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31843090 eV
energy without entropy = -90.34290552 energy(sigma->0) = -90.32658910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8913720E-01 (-0.1396371E-01)
number of electron 49.9999914 magnetization
augmentation part 2.0431660 magnetization
Broyden mixing:
rms(total) = 0.45026E-01 rms(broyden)= 0.45002E-01
rms(prec ) = 0.89929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.3125 1.1225 1.1225 1.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2973.81158970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04095611
PAW double counting = 5725.59503622 -5664.15648566
entropy T*S EENTRO = 0.02467771
eigenvalues EBANDS = -578.63734650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22929370 eV
energy without entropy = -90.25397140 energy(sigma->0) = -90.23751960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7932927E-02 (-0.4504586E-02)
number of electron 49.9999914 magnetization
augmentation part 2.0323076 magnetization
Broyden mixing:
rms(total) = 0.33279E-01 rms(broyden)= 0.33260E-01
rms(prec ) = 0.59074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
2.0850 2.0850 0.8918 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2982.04949167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37079583
PAW double counting = 5752.50984575 -5691.08389693
entropy T*S EENTRO = 0.02446366
eigenvalues EBANDS = -570.70853553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22136077 eV
energy without entropy = -90.24582443 energy(sigma->0) = -90.22951533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1972635E-02 (-0.5785819E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0327423 magnetization
Broyden mixing:
rms(total) = 0.17955E-01 rms(broyden)= 0.17951E-01
rms(prec ) = 0.40374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
2.5704 2.1308 0.9958 0.9958 1.1145 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2983.49040191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36054852
PAW double counting = 5713.62718375 -5652.17587532
entropy T*S EENTRO = 0.02481194
eigenvalues EBANDS = -569.28505850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22333341 eV
energy without entropy = -90.24814535 energy(sigma->0) = -90.23160405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2607164E-02 (-0.8318584E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0383049 magnetization
Broyden mixing:
rms(total) = 0.12554E-01 rms(broyden)= 0.12542E-01
rms(prec ) = 0.26124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
2.6571 2.6571 1.0462 1.0979 1.0979 0.9924 0.9924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2986.20452360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41818718
PAW double counting = 5698.29156923 -5636.81985858
entropy T*S EENTRO = 0.02477914
eigenvalues EBANDS = -566.65155206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22594057 eV
energy without entropy = -90.25071971 energy(sigma->0) = -90.23420029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.2993123E-02 (-0.1143152E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0372522 magnetization
Broyden mixing:
rms(total) = 0.77609E-02 rms(broyden)= 0.77596E-02
rms(prec ) = 0.16096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
3.6556 2.3964 2.1088 0.9681 1.0403 1.0403 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2987.94944712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43549824
PAW double counting = 5680.14503278 -5618.66896238
entropy T*S EENTRO = 0.02473711
eigenvalues EBANDS = -564.93125044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22893369 eV
energy without entropy = -90.25367081 energy(sigma->0) = -90.23717940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3590021E-02 (-0.1748015E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0352566 magnetization
Broyden mixing:
rms(total) = 0.55041E-02 rms(broyden)= 0.55008E-02
rms(prec ) = 0.93971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
4.4879 2.6490 2.2494 1.1257 1.1257 1.0601 0.9494 0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2989.71379270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47709433
PAW double counting = 5693.76583710 -5632.29077875
entropy T*S EENTRO = 0.02475905
eigenvalues EBANDS = -563.21110086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23252371 eV
energy without entropy = -90.25728276 energy(sigma->0) = -90.24077673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2926882E-02 (-0.3324970E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0353187 magnetization
Broyden mixing:
rms(total) = 0.35119E-02 rms(broyden)= 0.35114E-02
rms(prec ) = 0.55949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8201
5.4639 2.7685 2.3546 1.5688 1.0111 1.0111 1.0594 1.0594 0.9522 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2989.98286389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46741674
PAW double counting = 5689.99287506 -5628.51867859
entropy T*S EENTRO = 0.02472998
eigenvalues EBANDS = -562.93438802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23545060 eV
energy without entropy = -90.26018058 energy(sigma->0) = -90.24369393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1729247E-02 (-0.4744649E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0365989 magnetization
Broyden mixing:
rms(total) = 0.28818E-02 rms(broyden)= 0.28786E-02
rms(prec ) = 0.41179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8546
6.1682 2.9191 2.4525 1.7851 0.9981 0.9981 0.9206 1.0209 1.0209 1.0584
1.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2990.04279575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45993905
PAW double counting = 5688.04948425 -5626.57319724
entropy T*S EENTRO = 0.02472925
eigenvalues EBANDS = -562.87079752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23717984 eV
energy without entropy = -90.26190909 energy(sigma->0) = -90.24542293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.7146486E-03 (-0.1160016E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0363437 magnetization
Broyden mixing:
rms(total) = 0.15478E-02 rms(broyden)= 0.15473E-02
rms(prec ) = 0.21546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
6.5350 2.9923 2.2768 2.2768 1.0118 1.0118 1.1270 1.1270 0.9686 0.9686
1.0109 0.8223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2990.08592497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46009773
PAW double counting = 5690.17307151 -5628.69709389
entropy T*S EENTRO = 0.02474017
eigenvalues EBANDS = -562.82824316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23789449 eV
energy without entropy = -90.26263466 energy(sigma->0) = -90.24614122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3926891E-03 (-0.5919731E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0364690 magnetization
Broyden mixing:
rms(total) = 0.11500E-02 rms(broyden)= 0.11495E-02
rms(prec ) = 0.15514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
6.9787 3.4984 2.5741 2.1740 1.5191 1.0558 1.0558 0.9242 0.9242 0.9873
0.9873 0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2990.01873475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45551847
PAW double counting = 5689.47252062 -5627.99549541
entropy T*S EENTRO = 0.02473709
eigenvalues EBANDS = -562.89229132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23828718 eV
energy without entropy = -90.26302428 energy(sigma->0) = -90.24653288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1363544E-03 (-0.1635616E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0362346 magnetization
Broyden mixing:
rms(total) = 0.38779E-03 rms(broyden)= 0.38735E-03
rms(prec ) = 0.60368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
7.4813 3.9709 2.5829 2.5829 1.6371 1.0111 1.0111 1.1213 0.9163 1.0084
1.0943 1.0943 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2990.07682325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45887945
PAW double counting = 5691.17338902 -5629.69705852
entropy T*S EENTRO = 0.02473417
eigenvalues EBANDS = -562.83700251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23842354 eV
energy without entropy = -90.26315771 energy(sigma->0) = -90.24666826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1142130E-03 (-0.1788196E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0361036 magnetization
Broyden mixing:
rms(total) = 0.31305E-03 rms(broyden)= 0.31274E-03
rms(prec ) = 0.42157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
7.6551 4.3653 2.7060 2.4577 1.7479 1.0257 1.0257 1.0139 1.0139 1.1929
1.0424 1.0424 0.9606 0.9606 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2990.05811941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45826210
PAW double counting = 5690.88286827 -5629.40653470
entropy T*S EENTRO = 0.02473230
eigenvalues EBANDS = -562.85520443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23853775 eV
energy without entropy = -90.26327005 energy(sigma->0) = -90.24678185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1696042E-04 (-0.1481487E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0361024 magnetization
Broyden mixing:
rms(total) = 0.24160E-03 rms(broyden)= 0.24158E-03
rms(prec ) = 0.31403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9320
7.7530 4.4522 2.6269 2.2909 1.6640 1.4789 1.4789 1.0286 1.0286 1.1555
1.1555 0.9625 0.9625 1.0142 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2990.05639640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45829620
PAW double counting = 5690.92409852 -5629.44778110
entropy T*S EENTRO = 0.02473313
eigenvalues EBANDS = -562.85696316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23855471 eV
energy without entropy = -90.26328784 energy(sigma->0) = -90.24679909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1672002E-04 (-0.4518933E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0361482 magnetization
Broyden mixing:
rms(total) = 0.31009E-03 rms(broyden)= 0.30991E-03
rms(prec ) = 0.39733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
7.9053 4.6741 2.7264 2.4959 2.0296 1.8028 1.1555 1.1555 1.0518 1.0518
1.0848 1.0848 0.9965 0.9965 0.8929 0.9308 0.9308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2990.05328760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45813871
PAW double counting = 5690.62911877 -5629.15284689
entropy T*S EENTRO = 0.02473481
eigenvalues EBANDS = -562.85988735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23857143 eV
energy without entropy = -90.26330624 energy(sigma->0) = -90.24681637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3084506E-05 (-0.9297859E-07)
number of electron 49.9999914 magnetization
augmentation part 2.0361482 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1020.08030692
-Hartree energ DENC = -2990.05388244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45820811
PAW double counting = 5690.45211234 -5628.97587223
entropy T*S EENTRO = 0.02473328
eigenvalues EBANDS = -562.85933169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23857451 eV
energy without entropy = -90.26330779 energy(sigma->0) = -90.24681894
--------------------------------------------------------------------------------------------------------
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 -79.6721 2 -79.7412 3 -79.6387 4 -79.5357 5 -93.0615
6 -93.1470 7 -92.9436 8 -92.9408 9 -39.6505 10 -39.6400
11 -39.6099 12 -39.5697 13 -39.4379 14 -39.5101 15 -40.0241
16 -40.0102 17 -39.7623 18 -43.8002
E-fermi : -5.6797 XC(G=0): -2.6217 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2232 2.00000
2 -23.9563 2.00000
3 -23.6570 2.00000
4 -23.3530 2.00000
5 -14.0112 2.00000
6 -13.4157 2.00000
7 -12.5214 2.00000
8 -11.4303 2.00000
9 -10.6144 2.00000
10 -9.8125 2.00000
11 -9.6662 2.00000
12 -9.2716 2.00000
13 -8.8833 2.00000
14 -8.7204 2.00000
15 -8.5133 2.00000
16 -8.0831 2.00000
17 -7.8723 2.00000
18 -7.6900 2.00000
19 -7.2196 2.00000
20 -7.0274 2.00000
21 -6.7983 2.00000
22 -6.5537 2.00000
23 -6.3322 2.00004
24 -5.9640 2.06195
25 -5.8248 1.93671
26 -0.0445 0.00000
27 0.0300 0.00000
28 0.4522 0.00000
29 0.6026 0.00000
30 0.9095 0.00000
31 1.2510 0.00000
32 1.3735 0.00000
33 1.4942 0.00000
34 1.5903 0.00000
35 1.7122 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2237 2.00000
2 -23.9568 2.00000
3 -23.6574 2.00000
4 -23.3535 2.00000
5 -14.0115 2.00000
6 -13.4160 2.00000
7 -12.5220 2.00000
8 -11.4306 2.00000
9 -10.6142 2.00000
10 -9.8128 2.00000
11 -9.6657 2.00000
12 -9.2737 2.00000
13 -8.8837 2.00000
14 -8.7221 2.00000
15 -8.5128 2.00000
16 -8.0823 2.00000
17 -7.8732 2.00000
18 -7.6902 2.00000
19 -7.2204 2.00000
20 -7.0287 2.00000
21 -6.7983 2.00000
22 -6.5580 2.00000
23 -6.3322 2.00004
24 -5.9625 2.06253
25 -5.8296 1.95197
26 0.0132 0.00000
27 0.2321 0.00000
28 0.4290 0.00000
29 0.6244 0.00000
30 0.8775 0.00000
31 0.9995 0.00000
32 1.2402 0.00000
33 1.4135 0.00000
34 1.5220 0.00000
35 1.6412 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2237 2.00000
2 -23.9568 2.00000
3 -23.6574 2.00000
4 -23.3535 2.00000
5 -14.0105 2.00000
6 -13.4161 2.00000
7 -12.5241 2.00000
8 -11.4312 2.00000
9 -10.6089 2.00000
10 -9.8129 2.00000
11 -9.6740 2.00000
12 -9.2714 2.00000
13 -8.8816 2.00000
14 -8.7188 2.00000
15 -8.5160 2.00000
16 -8.0786 2.00000
17 -7.8787 2.00000
18 -7.6924 2.00000
19 -7.2197 2.00000
20 -7.0241 2.00000
21 -6.8001 2.00000
22 -6.5524 2.00000
23 -6.3362 2.00004
24 -5.9657 2.06127
25 -5.8205 1.92254
26 0.0058 0.00000
27 0.0861 0.00000
28 0.5162 0.00000
29 0.6028 0.00000
30 0.7938 0.00000
31 1.0043 0.00000
32 1.3062 0.00000
33 1.3701 0.00000
34 1.5843 0.00000
35 1.7894 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2236 2.00000
2 -23.9568 2.00000
3 -23.6574 2.00000
4 -23.3536 2.00000
5 -14.0114 2.00000
6 -13.4159 2.00000
7 -12.5218 2.00000
8 -11.4310 2.00000
9 -10.6145 2.00000
10 -9.8132 2.00000
11 -9.6666 2.00000
12 -9.2721 2.00000
13 -8.8836 2.00000
14 -8.7208 2.00000
15 -8.5138 2.00000
16 -8.0836 2.00000
17 -7.8727 2.00000
18 -7.6909 2.00000
19 -7.2192 2.00000
20 -7.0285 2.00000
21 -6.7993 2.00000
22 -6.5544 2.00000
23 -6.3332 2.00004
24 -5.9643 2.06183
25 -5.8260 1.94067
26 -0.0371 0.00000
27 0.0844 0.00000
28 0.5838 0.00000
29 0.6460 0.00000
30 0.7016 0.00000
31 1.1907 0.00000
32 1.2578 0.00000
33 1.4380 0.00000
34 1.6485 0.00000
35 1.7270 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2237 2.00000
2 -23.9569 2.00000
3 -23.6573 2.00000
4 -23.3534 2.00000
5 -14.0105 2.00000
6 -13.4162 2.00000
7 -12.5242 2.00000
8 -11.4309 2.00000
9 -10.6085 2.00000
10 -9.8127 2.00000
11 -9.6731 2.00000
12 -9.2732 2.00000
13 -8.8815 2.00000
14 -8.7199 2.00000
15 -8.5150 2.00000
16 -8.0773 2.00000
17 -7.8791 2.00000
18 -7.6918 2.00000
19 -7.2197 2.00000
20 -7.0246 2.00000
21 -6.7992 2.00000
22 -6.5560 2.00000
23 -6.3355 2.00004
24 -5.9634 2.06218
25 -5.8247 1.93633
26 0.0725 0.00000
27 0.2715 0.00000
28 0.4758 0.00000
29 0.6515 0.00000
30 0.8088 0.00000
31 0.9209 0.00000
32 1.2284 0.00000
33 1.2849 0.00000
34 1.4428 0.00000
35 1.5649 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2237 2.00000
2 -23.9568 2.00000
3 -23.6573 2.00000
4 -23.3535 2.00000
5 -14.0105 2.00000
6 -13.4161 2.00000
7 -12.5240 2.00000
8 -11.4311 2.00000
9 -10.6089 2.00000
10 -9.8132 2.00000
11 -9.6739 2.00000
12 -9.2715 2.00000
13 -8.8816 2.00000
14 -8.7187 2.00000
15 -8.5161 2.00000
16 -8.0785 2.00000
17 -7.8786 2.00000
18 -7.6925 2.00000
19 -7.2186 2.00000
20 -7.0243 2.00000
21 -6.8002 2.00000
22 -6.5524 2.00000
23 -6.3364 2.00004
24 -5.9652 2.06145
25 -5.8210 1.92420
26 0.0112 0.00000
27 0.1073 0.00000
28 0.5582 0.00000
29 0.6762 0.00000
30 0.8527 0.00000
31 1.0051 0.00000
32 1.2489 0.00000
33 1.2888 0.00000
34 1.4664 0.00000
35 1.5773 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2238 2.00000
2 -23.9568 2.00000
3 -23.6573 2.00000
4 -23.3534 2.00000
5 -14.0115 2.00000
6 -13.4160 2.00000
7 -12.5219 2.00000
8 -11.4306 2.00000
9 -10.6140 2.00000
10 -9.8130 2.00000
11 -9.6658 2.00000
12 -9.2740 2.00000
13 -8.8835 2.00000
14 -8.7220 2.00000
15 -8.5130 2.00000
16 -8.0822 2.00000
17 -7.8733 2.00000
18 -7.6900 2.00000
19 -7.2192 2.00000
20 -7.0290 2.00000
21 -6.7983 2.00000
22 -6.5580 2.00000
23 -6.3324 2.00004
24 -5.9615 2.06287
25 -5.8303 1.95384
26 0.0127 0.00000
27 0.2547 0.00000
28 0.5156 0.00000
29 0.7685 0.00000
30 0.8601 0.00000
31 0.9144 0.00000
32 1.1431 0.00000
33 1.3904 0.00000
34 1.4277 0.00000
35 1.6252 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2233 2.00000
2 -23.9565 2.00000
3 -23.6569 2.00000
4 -23.3531 2.00000
5 -14.0103 2.00000
6 -13.4160 2.00000
7 -12.5240 2.00000
8 -11.4305 2.00000
9 -10.6081 2.00000
10 -9.8127 2.00000
11 -9.6729 2.00000
12 -9.2730 2.00000
13 -8.8811 2.00000
14 -8.7195 2.00000
15 -8.5148 2.00000
16 -8.0766 2.00000
17 -7.8787 2.00000
18 -7.6913 2.00000
19 -7.2180 2.00000
20 -7.0243 2.00000
21 -6.7986 2.00000
22 -6.5554 2.00000
23 -6.3357 2.00004
24 -5.9620 2.06269
25 -5.8248 1.93667
26 0.0786 0.00000
27 0.2657 0.00000
28 0.5094 0.00000
29 0.6673 0.00000
30 0.9659 0.00000
31 1.0800 0.00000
32 1.1235 0.00000
33 1.1889 0.00000
34 1.3547 0.00000
35 1.6148 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
13.674 -16.755 -0.049 -0.024 0.010 0.061 0.030 -0.013
-16.755 20.558 0.062 0.031 -0.013 -0.078 -0.039 0.016
-0.049 0.062 -10.262 0.011 -0.048 12.678 -0.014 0.064
-0.024 0.031 0.011 -10.238 0.051 -0.014 12.645 -0.068
0.010 -0.013 -0.048 0.051 -10.338 0.064 -0.068 12.779
0.061 -0.078 12.678 -0.014 0.064 -15.581 0.019 -0.085
0.030 -0.039 -0.014 12.645 -0.068 0.019 -15.538 0.092
-0.013 0.016 0.064 -0.068 12.779 -0.085 0.092 -15.717
total augmentation occupancy for first ion, spin component: 1
3.011 0.572 0.171 0.085 -0.035 0.069 0.034 -0.014
0.572 0.142 0.159 0.079 -0.034 0.032 0.016 -0.007
0.171 0.159 2.294 -0.024 0.098 0.302 -0.015 0.066
0.085 0.079 -0.024 2.273 -0.095 -0.015 0.274 -0.069
-0.035 -0.034 0.098 -0.095 2.455 0.066 -0.069 0.407
0.069 0.032 0.302 -0.015 0.066 0.044 -0.005 0.019
0.034 0.016 -0.015 0.274 -0.069 -0.005 0.038 -0.019
-0.014 -0.007 0.066 -0.069 0.407 0.019 -0.019 0.076
------------------------ 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 378.80715 1185.12170 -543.85063 -50.61814 -108.81557 -482.99159
Hartree 1113.75186 1551.44899 324.85329 -50.59685 -75.33887 -344.39303
E(xc) -204.28460 -203.25665 -204.57930 0.09584 -0.06166 -0.30342
Local -2084.95066 -3273.78192 -377.59098 106.19454 180.09304 817.36084
n-local 16.20591 16.29044 17.38033 -0.04005 -0.47194 0.52587
augment 8.01225 5.57222 8.01290 -0.34047 0.25145 0.30254
Kinetic 762.79358 707.42240 765.34732 -3.69912 3.59607 8.86927
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1314495 -3.6497686 -2.8940149 0.9957508 -0.7474713 -0.6295131
in kB -3.4149601 -5.8475766 -4.6367251 1.5953694 -1.1975816 -1.0085917
external PRESSURE = -4.6330873 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
-----------------------------------------------------------------------------------------------
-.594E+02 0.196E+03 0.802E+02 0.635E+02 -.216E+03 -.901E+02 -.427E+01 0.200E+02 0.989E+01 0.659E-04 -.642E-04 0.815E-05
-.842E+02 -.663E+02 0.158E+02 0.707E+02 0.644E+02 -.399E+01 0.137E+02 0.171E+01 -.118E+02 -.164E-03 0.121E-03 0.212E-03
0.769E+02 0.676E+02 -.168E+03 -.743E+02 -.716E+02 0.183E+03 -.279E+01 0.411E+01 -.154E+02 -.192E-03 0.135E-03 0.180E-03
0.157E+03 -.883E+02 0.115E+03 -.175E+03 0.648E+02 -.139E+03 0.176E+02 0.237E+02 0.246E+02 0.830E-04 -.184E-03 0.227E-03
0.980E+02 0.154E+03 -.654E+01 -.100E+03 -.157E+03 0.674E+01 0.210E+01 0.278E+01 -.250E+00 -.224E-03 -.550E-03 0.137E-04
-.170E+03 0.529E+02 0.564E+02 0.173E+03 -.546E+02 -.568E+02 -.327E+01 0.180E+01 0.310E+00 0.468E-04 0.913E-03 0.277E-04
0.679E+02 -.807E+02 -.148E+03 -.683E+02 0.837E+02 0.151E+03 0.519E+00 -.307E+01 -.301E+01 -.115E-03 0.594E-03 0.101E-03
-.594E+02 -.148E+03 0.587E+02 0.600E+02 0.151E+03 -.602E+02 -.278E+00 -.283E+01 0.205E+01 -.138E-03 -.619E-03 0.206E-03
0.652E+01 0.422E+02 -.315E+02 -.637E+01 -.448E+02 0.338E+02 -.129E+00 0.242E+01 -.214E+01 -.826E-05 -.700E-04 0.351E-04
0.398E+02 0.229E+02 0.305E+02 -.421E+02 -.233E+02 -.327E+02 0.224E+01 0.480E+00 0.218E+01 0.145E-04 -.252E-04 0.120E-04
-.286E+02 0.127E+02 0.452E+02 0.296E+02 -.131E+02 -.479E+02 -.111E+01 0.491E+00 0.285E+01 -.138E-05 0.137E-04 0.676E-06
-.446E+02 0.138E+02 -.252E+02 0.469E+02 -.142E+02 0.273E+02 -.223E+01 0.595E+00 -.215E+01 -.806E-05 0.483E-04 -.805E-05
0.406E+02 -.963E+01 -.351E+02 -.433E+02 0.974E+01 0.367E+02 0.269E+01 -.208E+00 -.168E+01 0.215E-04 0.228E-04 0.279E-04
-.199E+02 -.284E+02 -.428E+02 0.222E+02 0.299E+02 0.443E+02 -.231E+01 -.140E+01 -.158E+01 -.231E-04 0.429E-04 0.153E-04
0.435E+01 -.403E+02 -.105E+02 -.618E+01 0.420E+02 0.121E+02 0.184E+01 -.175E+01 -.158E+01 0.211E-04 0.252E-05 0.777E-05
-.320E+00 -.176E+02 0.463E+02 -.359E+00 0.180E+02 -.499E+02 0.737E+00 -.163E+00 0.317E+01 -.317E-05 -.324E-05 0.367E-04
-.375E+02 -.252E+02 -.403E+01 0.401E+02 0.262E+02 0.460E+01 -.272E+01 -.106E+01 -.838E+00 -.919E-04 -.411E-04 -.330E-05
-.768E+01 -.976E+02 0.184E+02 0.102E+02 0.105E+03 -.195E+02 -.261E+01 -.754E+01 0.105E+01 0.148E-04 -.837E-04 0.468E-04
-----------------------------------------------------------------------------------------------
-.197E+02 -.401E+02 -.573E+01 0.462E-13 -.568E-13 -.213E-13 0.197E+02 0.401E+02 0.571E+01 -.701E-03 0.252E-03 0.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75090 2.33114 4.86516 -0.173329 0.067939 -0.004994
5.36414 4.94885 4.78591 0.209094 -0.194733 0.038362
3.01391 3.61844 6.52278 -0.235148 0.172299 -0.081426
2.34180 5.85752 5.14211 -0.028633 0.161424 0.221707
3.30925 2.26683 5.65442 -0.085753 -0.046870 -0.039699
5.94963 3.41484 4.60489 0.291665 0.106982 -0.092976
2.58536 5.20178 6.65196 0.061016 -0.079673 0.038211
5.48152 6.53506 4.34894 0.334725 -0.071399 0.518584
3.36773 1.15378 6.62225 0.020226 -0.196098 0.102253
2.25156 2.04129 4.63164 -0.049246 0.042075 0.003300
6.48459 3.19433 3.21934 -0.129049 0.118339 0.162964
7.00947 3.14887 5.62028 0.003685 0.140320 -0.021682
1.32617 5.28870 7.43507 -0.063533 -0.100389 -0.009166
3.68323 5.89148 7.38838 0.011611 0.093771 -0.077508
4.50579 7.37127 5.11690 0.008416 -0.048072 -0.016351
5.16666 6.62763 2.91891 0.058735 0.193803 -0.423399
6.83963 7.05962 4.73942 -0.172489 -0.072920 -0.268723
2.66953 6.77377 5.04223 -0.061995 -0.286797 -0.049457
-----------------------------------------------------------------------------------
total drift: -0.012365 -0.000096 -0.018902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2385745137 eV
energy without entropy= -90.2633077942 energy(sigma->0) = -90.24681894
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.972 0.006 4.216
2 1.233 2.971 0.005 4.209
3 1.233 2.981 0.005 4.219
4 1.247 2.938 0.010 4.195
5 0.673 0.963 0.312 1.947
6 0.670 0.952 0.304 1.927
7 0.673 0.957 0.295 1.925
8 0.687 0.977 0.204 1.868
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.149 0.001 0.000 0.149
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.72 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.497
User time (sec): 160.633
System time (sec): 0.864
Elapsed time (sec): 161.660
Maximum memory used (kb): 892548.
Average memory used (kb): N/A
Minor page faults: 180556
Major page faults: 0
Voluntary context switches: 3474