./iterations/neb0_image05_iter205_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:03:30
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 0.474 0.245 0.489- 6 1.63 5 1.64
2 0.560 0.499 0.501- 8 1.65 6 1.65
3 0.279 0.364 0.638- 5 1.63 7 1.65
4 0.183 0.597 0.526- 18 1.02 7 1.66
5 0.327 0.228 0.561- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.603 0.343 0.468- 12 1.48 11 1.49 1 1.63 2 1.65
7 0.243 0.523 0.663- 14 1.50 13 1.51 3 1.65 4 1.66
8 0.566 0.654 0.444- 17 1.50 15 1.51 16 1.51 2 1.65
9 0.339 0.119 0.662- 5 1.48
10 0.227 0.191 0.458- 5 1.49
11 0.645 0.337 0.326- 6 1.49
12 0.710 0.306 0.563- 6 1.48
13 0.134 0.522 0.768- 7 1.51
14 0.368 0.597 0.702- 7 1.50
15 0.479 0.730 0.541- 8 1.51
16 0.508 0.664 0.305- 8 1.51
17 0.707 0.706 0.438- 8 1.50
18 0.258 0.648 0.478- 4 1.02
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)
0.473881180 0.244874700 0.488884780
0.559865410 0.499439490 0.500692130
0.279428520 0.363954540 0.637802860
0.183213410 0.597379520 0.526312430
0.327229320 0.227647290 0.561379450
0.602586430 0.343361600 0.467973570
0.242529610 0.522837520 0.662827080
0.566162340 0.654081360 0.444061660
0.338931390 0.118861310 0.661546880
0.226590590 0.190702490 0.457957180
0.645323490 0.337424730 0.325877280
0.710463350 0.306219010 0.562944040
0.133822920 0.521706100 0.768287690
0.367606300 0.596603390 0.702371800
0.479434880 0.729776120 0.541308380
0.508444950 0.663917900 0.305200470
0.707057410 0.705802560 0.437685650
0.257514520 0.647928370 0.477944850
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)
0.47388118 0.24487470 0.48888478
0.55986541 0.49943949 0.50069213
0.27942852 0.36395454 0.63780286
0.18321341 0.59737952 0.52631243
0.32722932 0.22764729 0.56137945
0.60258643 0.34336160 0.46797357
0.24252961 0.52283752 0.66282708
0.56616234 0.65408136 0.44406166
0.33893139 0.11886131 0.66154688
0.22659059 0.19070249 0.45795718
0.64532349 0.33742473 0.32587728
0.71046335 0.30621901 0.56294404
0.13382292 0.52170610 0.76828769
0.36760630 0.59660339 0.70237180
0.47943488 0.72977612 0.54130838
0.50844495 0.66391790 0.30520047
0.70705741 0.70580256 0.43768565
0.25751452 0.64792837 0.47794485
position of ions in cartesian coordinates (Angst):
4.73881180 2.44874700 4.88884780
5.59865410 4.99439490 5.00692130
2.79428520 3.63954540 6.37802860
1.83213410 5.97379520 5.26312430
3.27229320 2.27647290 5.61379450
6.02586430 3.43361600 4.67973570
2.42529610 5.22837520 6.62827080
5.66162340 6.54081360 4.44061660
3.38931390 1.18861310 6.61546880
2.26590590 1.90702490 4.57957180
6.45323490 3.37424730 3.25877280
7.10463350 3.06219010 5.62944040
1.33822920 5.21706100 7.68287690
3.67606300 5.96603390 7.02371800
4.79434880 7.29776120 5.41308380
5.08444950 6.63917900 3.05200470
7.07057410 7.05802560 4.37685650
2.57514520 6.47928370 4.77944850
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1357
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3664545E+03 (-0.1428407E+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 = 928.67819806
-Hartree energ DENC = -2726.73298954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80782400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00391960
eigenvalues EBANDS = -268.01940267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.45452824 eV
energy without entropy = 366.45844785 energy(sigma->0) = 366.45583478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3621444E+03 (-0.3486394E+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 = 928.67819806
-Hartree energ DENC = -2726.73298954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80782400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00702217
eigenvalues EBANDS = -630.17476321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.31010947 eV
energy without entropy = 4.30308730 energy(sigma->0) = 4.30776874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9964897E+02 (-0.9930998E+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 = 928.67819806
-Hartree energ DENC = -2726.73298954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80782400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02666119
eigenvalues EBANDS = -729.84337464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.33886293 eV
energy without entropy = -95.36552412 energy(sigma->0) = -95.34774999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4463566E+01 (-0.4453305E+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 = 928.67819806
-Hartree energ DENC = -2726.73298954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80782400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03037959
eigenvalues EBANDS = -734.31065903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80242893 eV
energy without entropy = -99.83280852 energy(sigma->0) = -99.81255546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8765200E-01 (-0.8760912E-01)
number of electron 50.0000068 magnetization
augmentation part 2.6517265 magnetization
Broyden mixing:
rms(total) = 0.21981E+01 rms(broyden)= 0.21971E+01
rms(prec ) = 0.27048E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2726.73298954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80782400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03029527
eigenvalues EBANDS = -734.39822672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89008093 eV
energy without entropy = -99.92037620 energy(sigma->0) = -99.90017935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8417500E+01 (-0.3049747E+01)
number of electron 50.0000060 magnetization
augmentation part 2.0875941 magnetization
Broyden mixing:
rms(total) = 0.11594E+01 rms(broyden)= 0.11590E+01
rms(prec ) = 0.12913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2828.11117218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.46603665
PAW double counting = 3082.04443053 -3020.41491930
entropy T*S EENTRO = 0.03045063
eigenvalues EBANDS = -629.80075655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47258096 eV
energy without entropy = -91.50303159 energy(sigma->0) = -91.48273117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7835782E+00 (-0.1766229E+00)
number of electron 50.0000056 magnetization
augmentation part 2.0056678 magnetization
Broyden mixing:
rms(total) = 0.48069E+00 rms(broyden)= 0.48062E+00
rms(prec ) = 0.58606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
1.1281 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2852.97425114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.45684619
PAW double counting = 4654.94978570 -4593.40127977
entropy T*S EENTRO = 0.02659689
eigenvalues EBANDS = -606.06004984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68900272 eV
energy without entropy = -90.71559961 energy(sigma->0) = -90.69786835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3698281E+00 (-0.5331090E-01)
number of electron 50.0000057 magnetization
augmentation part 2.0291907 magnetization
Broyden mixing:
rms(total) = 0.16846E+00 rms(broyden)= 0.16844E+00
rms(prec ) = 0.22908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.2095 1.0925 1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2867.92045036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.67369664
PAW double counting = 5356.78078879 -5295.23271136
entropy T*S EENTRO = 0.02343646
eigenvalues EBANDS = -591.95728406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31917463 eV
energy without entropy = -90.34261109 energy(sigma->0) = -90.32698678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8497970E-01 (-0.1413080E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0310474 magnetization
Broyden mixing:
rms(total) = 0.45020E-01 rms(broyden)= 0.44996E-01
rms(prec ) = 0.86980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
2.3086 1.1050 1.1050 1.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2883.91783690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69517316
PAW double counting = 5672.63825131 -5611.15082345
entropy T*S EENTRO = 0.02323645
eigenvalues EBANDS = -576.83554477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23419493 eV
energy without entropy = -90.25743139 energy(sigma->0) = -90.24194042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.6752075E-02 (-0.3527077E-02)
number of electron 50.0000057 magnetization
augmentation part 2.0212414 magnetization
Broyden mixing:
rms(total) = 0.30018E-01 rms(broyden)= 0.30003E-01
rms(prec ) = 0.55436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
2.1934 2.1934 0.9135 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2891.36244492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99848607
PAW double counting = 5696.60784102 -5635.12870099
entropy T*S EENTRO = 0.02442435
eigenvalues EBANDS = -569.68039765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22744286 eV
energy without entropy = -90.25186721 energy(sigma->0) = -90.23558431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2637509E-02 (-0.5996068E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0228854 magnetization
Broyden mixing:
rms(total) = 0.15566E-01 rms(broyden)= 0.15562E-01
rms(prec ) = 0.36129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
2.6034 2.0659 1.0422 1.0422 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2893.38542800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00761831
PAW double counting = 5656.57993867 -5595.07324505
entropy T*S EENTRO = 0.02526554
eigenvalues EBANDS = -567.69757909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23008037 eV
energy without entropy = -90.25534590 energy(sigma->0) = -90.23850221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2347171E-02 (-0.4747527E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0255883 magnetization
Broyden mixing:
rms(total) = 0.10245E-01 rms(broyden)= 0.10236E-01
rms(prec ) = 0.23335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
2.6798 2.6798 0.9693 1.1553 1.1553 1.1178 1.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2895.97252202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08023393
PAW double counting = 5650.88973813 -5589.37245578
entropy T*S EENTRO = 0.02560347
eigenvalues EBANDS = -565.19637452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23242754 eV
energy without entropy = -90.25803100 energy(sigma->0) = -90.24096203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3434019E-02 (-0.1126054E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0259048 magnetization
Broyden mixing:
rms(total) = 0.78515E-02 rms(broyden)= 0.78503E-02
rms(prec ) = 0.14861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
3.7395 2.5695 2.0759 0.9220 1.0807 1.0807 1.1346 1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2897.37202024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07329168
PAW double counting = 5627.27934649 -5565.75409023
entropy T*S EENTRO = 0.02609045
eigenvalues EBANDS = -563.80182896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23586156 eV
energy without entropy = -90.26195200 energy(sigma->0) = -90.24455837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3281997E-02 (-0.1380480E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0245945 magnetization
Broyden mixing:
rms(total) = 0.45714E-02 rms(broyden)= 0.45681E-02
rms(prec ) = 0.80932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
4.8944 2.7001 2.2292 0.9464 1.0711 1.1616 1.1616 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2898.82495128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10566365
PAW double counting = 5640.36302418 -5578.83897803
entropy T*S EENTRO = 0.02635885
eigenvalues EBANDS = -562.38361018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23914355 eV
energy without entropy = -90.26550241 energy(sigma->0) = -90.24792984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2690833E-02 (-0.4849525E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0237888 magnetization
Broyden mixing:
rms(total) = 0.30711E-02 rms(broyden)= 0.30691E-02
rms(prec ) = 0.48698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
5.4021 2.7567 2.2239 1.6066 1.1275 1.1275 1.0890 1.0890 0.9354 0.8011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2899.19034939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10882550
PAW double counting = 5641.40378714 -5579.88177454
entropy T*S EENTRO = 0.02625970
eigenvalues EBANDS = -562.02193206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24183439 eV
energy without entropy = -90.26809408 energy(sigma->0) = -90.25058762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1295787E-02 (-0.3222782E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0247107 magnetization
Broyden mixing:
rms(total) = 0.30648E-02 rms(broyden)= 0.30632E-02
rms(prec ) = 0.42789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9109
6.2311 3.1258 2.5156 1.8469 1.0510 1.0510 1.1257 1.1257 1.0206 1.0206
0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2899.20029766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10062908
PAW double counting = 5638.89899017 -5577.37392801
entropy T*S EENTRO = 0.02621788
eigenvalues EBANDS = -562.00809090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24313017 eV
energy without entropy = -90.26934806 energy(sigma->0) = -90.25186947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6553743E-03 (-0.1798206E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0249673 magnetization
Broyden mixing:
rms(total) = 0.13778E-02 rms(broyden)= 0.13760E-02
rms(prec ) = 0.19802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
6.3372 3.0397 2.4982 2.0653 1.0624 1.0624 1.1040 1.1040 1.0213 0.8953
0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2899.25747241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10037097
PAW double counting = 5640.72285823 -5579.19746986
entropy T*S EENTRO = 0.02626284
eigenvalues EBANDS = -561.95168458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24378555 eV
energy without entropy = -90.27004839 energy(sigma->0) = -90.25253983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2057813E-03 (-0.6464337E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0247906 magnetization
Broyden mixing:
rms(total) = 0.14200E-02 rms(broyden)= 0.14195E-02
rms(prec ) = 0.18735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9002
6.6587 3.5102 2.6841 2.1979 1.6791 1.1089 1.1089 1.0608 1.0608 0.9352
0.8680 0.9149 0.9149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2899.22905813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09863177
PAW double counting = 5640.19215646 -5578.66679783
entropy T*S EENTRO = 0.02625391
eigenvalues EBANDS = -561.97852678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24399133 eV
energy without entropy = -90.27024524 energy(sigma->0) = -90.25274263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.1840007E-03 (-0.3044971E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0245432 magnetization
Broyden mixing:
rms(total) = 0.84139E-03 rms(broyden)= 0.84093E-03
rms(prec ) = 0.11145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
7.1851 3.7287 2.7505 2.2735 1.8033 1.0692 1.0692 1.0846 1.0846 0.9435
0.9510 0.9510 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2899.24702594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09971296
PAW double counting = 5641.08966987 -5579.56477971
entropy T*S EENTRO = 0.02624012
eigenvalues EBANDS = -561.96134189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24417533 eV
energy without entropy = -90.27041545 energy(sigma->0) = -90.25292204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5515101E-04 (-0.1109230E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0245558 magnetization
Broyden mixing:
rms(total) = 0.36387E-03 rms(broyden)= 0.36345E-03
rms(prec ) = 0.49399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8742
7.4113 3.8288 2.6021 2.3212 1.6719 0.9450 0.9450 1.1289 1.1289 1.1480
1.1480 1.0272 1.0272 0.9479 0.8319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2899.23118356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09911526
PAW double counting = 5640.81708497 -5579.29228044
entropy T*S EENTRO = 0.02624090
eigenvalues EBANDS = -561.97655686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24423048 eV
energy without entropy = -90.27047138 energy(sigma->0) = -90.25297745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2196486E-04 (-0.5475110E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0245903 magnetization
Broyden mixing:
rms(total) = 0.16199E-03 rms(broyden)= 0.16156E-03
rms(prec ) = 0.25739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9150
7.8096 4.1917 2.5881 2.5881 1.7789 1.7789 0.9321 0.9321 1.0916 1.0916
1.0675 1.0675 0.9149 0.9149 0.9461 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2899.22022800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09852770
PAW double counting = 5640.46965841 -5578.94487065
entropy T*S EENTRO = 0.02624249
eigenvalues EBANDS = -561.98693166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24425245 eV
energy without entropy = -90.27049493 energy(sigma->0) = -90.25299994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2100859E-04 (-0.3019384E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0246268 magnetization
Broyden mixing:
rms(total) = 0.16839E-03 rms(broyden)= 0.16832E-03
rms(prec ) = 0.23181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
7.8848 4.5782 2.7056 2.6042 2.1104 1.7080 0.9751 0.9751 1.0858 1.0858
1.0745 1.0745 1.0512 1.0512 0.9190 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2899.21273321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09818443
PAW double counting = 5640.22516475 -5578.70038484
entropy T*S EENTRO = 0.02624245
eigenvalues EBANDS = -561.99409629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24427345 eV
energy without entropy = -90.27051590 energy(sigma->0) = -90.25302094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4927611E-05 (-0.8220534E-07)
number of electron 50.0000057 magnetization
augmentation part 2.0246268 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.67819806
-Hartree energ DENC = -2899.22053443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09870633
PAW double counting = 5640.42046853 -5578.89578235
entropy T*S EENTRO = 0.02624274
eigenvalues EBANDS = -561.98672845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24427838 eV
energy without entropy = -90.27052112 energy(sigma->0) = -90.25302596
--------------------------------------------------------------------------------------------------------
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 -79.8190 2 -79.7364 3 -79.5619 4 -79.5241 5 -93.1411
6 -93.2028 7 -92.8982 8 -92.9381 9 -39.6984 10 -39.7038
11 -39.7701 12 -39.7837 13 -39.3373 14 -39.3524 15 -39.8781
16 -39.7978 17 -39.8721 18 -43.3545
E-fermi : -5.8002 XC(G=0): -2.6408 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2122 2.00000
2 -23.8443 2.00000
3 -23.6231 2.00000
4 -23.2993 2.00000
5 -14.0849 2.00000
6 -13.3750 2.00000
7 -12.4118 2.00000
8 -11.3583 2.00000
9 -10.5775 2.00000
10 -9.7310 2.00000
11 -9.6759 2.00000
12 -9.3031 2.00000
13 -8.8716 2.00000
14 -8.7653 2.00000
15 -8.4242 2.00000
16 -8.0478 2.00000
17 -7.8898 2.00000
18 -7.7896 2.00000
19 -7.2089 2.00000
20 -6.9235 2.00000
21 -6.6723 2.00000
22 -6.5704 2.00000
23 -6.3097 2.00187
24 -6.0662 2.06797
25 -5.9429 1.92906
26 -0.1888 0.00000
27 0.0580 0.00000
28 0.3235 0.00000
29 0.5788 0.00000
30 0.7045 0.00000
31 1.3234 0.00000
32 1.3860 0.00000
33 1.5168 0.00000
34 1.5623 0.00000
35 1.8405 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2127 2.00000
2 -23.8447 2.00000
3 -23.6235 2.00000
4 -23.2998 2.00000
5 -14.0850 2.00000
6 -13.3754 2.00000
7 -12.4124 2.00000
8 -11.3578 2.00000
9 -10.5786 2.00000
10 -9.7302 2.00000
11 -9.6752 2.00000
12 -9.3039 2.00000
13 -8.8746 2.00000
14 -8.7661 2.00000
15 -8.4249 2.00000
16 -8.0513 2.00000
17 -7.8871 2.00000
18 -7.7874 2.00000
19 -7.2114 2.00000
20 -6.9257 2.00000
21 -6.6748 2.00000
22 -6.5700 2.00000
23 -6.3109 2.00182
24 -6.0662 2.06796
25 -5.9456 1.93796
26 -0.0856 0.00000
27 0.2005 0.00000
28 0.3255 0.00000
29 0.5447 0.00000
30 0.7796 0.00000
31 0.9596 0.00000
32 1.2299 0.00000
33 1.4017 0.00000
34 1.5835 0.00000
35 1.6936 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2126 2.00000
2 -23.8448 2.00000
3 -23.6237 2.00000
4 -23.2997 2.00000
5 -14.0846 2.00000
6 -13.3756 2.00000
7 -12.4133 2.00000
8 -11.3588 2.00000
9 -10.5737 2.00000
10 -9.7310 2.00000
11 -9.6818 2.00000
12 -9.3029 2.00000
13 -8.8688 2.00000
14 -8.7665 2.00000
15 -8.4271 2.00000
16 -8.0547 2.00000
17 -7.8863 2.00000
18 -7.7901 2.00000
19 -7.2095 2.00000
20 -6.9211 2.00000
21 -6.6749 2.00000
22 -6.5706 2.00000
23 -6.3120 2.00177
24 -6.0642 2.06846
25 -5.9411 1.92292
26 -0.1530 0.00000
27 0.0823 0.00000
28 0.5199 0.00000
29 0.5817 0.00000
30 0.6061 0.00000
31 1.0431 0.00000
32 1.3301 0.00000
33 1.4008 0.00000
34 1.5173 0.00000
35 1.7527 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2127 2.00000
2 -23.8448 2.00000
3 -23.6237 2.00000
4 -23.2997 2.00000
5 -14.0851 2.00000
6 -13.3753 2.00000
7 -12.4122 2.00000
8 -11.3588 2.00000
9 -10.5777 2.00000
10 -9.7315 2.00000
11 -9.6762 2.00000
12 -9.3037 2.00000
13 -8.8721 2.00000
14 -8.7657 2.00000
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16 -8.0484 2.00000
17 -7.8906 2.00000
18 -7.7901 2.00000
19 -7.2092 2.00000
20 -6.9246 2.00000
21 -6.6727 2.00000
22 -6.5709 2.00000
23 -6.3109 2.00182
24 -6.0665 2.06789
25 -5.9440 1.93285
26 -0.1960 0.00000
27 0.0654 0.00000
28 0.5184 0.00000
29 0.6183 0.00000
30 0.7377 0.00000
31 0.9298 0.00000
32 1.3256 0.00000
33 1.5016 0.00000
34 1.6260 0.00000
35 1.6694 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2125 2.00000
2 -23.8448 2.00000
3 -23.6236 2.00000
4 -23.2997 2.00000
5 -14.0845 2.00000
6 -13.3756 2.00000
7 -12.4136 2.00000
8 -11.3577 2.00000
9 -10.5744 2.00000
10 -9.7298 2.00000
11 -9.6807 2.00000
12 -9.3032 2.00000
13 -8.8714 2.00000
14 -8.7667 2.00000
15 -8.4271 2.00000
16 -8.0576 2.00000
17 -7.8827 2.00000
18 -7.7875 2.00000
19 -7.2113 2.00000
20 -6.9222 2.00000
21 -6.6768 2.00000
22 -6.5695 2.00000
23 -6.3127 2.00174
24 -6.0634 2.06865
25 -5.9428 1.92861
26 -0.0271 0.00000
27 0.1667 0.00000
28 0.4250 0.00000
29 0.6433 0.00000
30 0.7364 0.00000
31 0.9824 0.00000
32 1.2082 0.00000
33 1.2736 0.00000
34 1.4318 0.00000
35 1.4410 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2126 2.00000
2 -23.8447 2.00000
3 -23.6237 2.00000
4 -23.2996 2.00000
5 -14.0845 2.00000
6 -13.3756 2.00000
7 -12.4134 2.00000
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10 -9.7311 2.00000
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12 -9.3030 2.00000
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14 -8.7663 2.00000
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16 -8.0546 2.00000
17 -7.8863 2.00000
18 -7.7901 2.00000
19 -7.2091 2.00000
20 -6.9214 2.00000
21 -6.6746 2.00000
22 -6.5704 2.00000
23 -6.3124 2.00176
24 -6.0638 2.06857
25 -5.9412 1.92320
26 -0.1650 0.00000
27 0.0934 0.00000
28 0.5279 0.00000
29 0.7264 0.00000
30 0.8167 0.00000
31 1.0315 0.00000
32 1.0781 0.00000
33 1.2909 0.00000
34 1.4288 0.00000
35 1.5589 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2126 2.00000
2 -23.8448 2.00000
3 -23.6236 2.00000
4 -23.2998 2.00000
5 -14.0851 2.00000
6 -13.3754 2.00000
7 -12.4124 2.00000
8 -11.3578 2.00000
9 -10.5784 2.00000
10 -9.7302 2.00000
11 -9.6753 2.00000
12 -9.3039 2.00000
13 -8.8746 2.00000
14 -8.7660 2.00000
15 -8.4250 2.00000
16 -8.0512 2.00000
17 -7.8869 2.00000
18 -7.7874 2.00000
19 -7.2109 2.00000
20 -6.9262 2.00000
21 -6.6748 2.00000
22 -6.5696 2.00000
23 -6.3117 2.00178
24 -6.0654 2.06816
25 -5.9454 1.93733
26 -0.0903 0.00000
27 0.1641 0.00000
28 0.4610 0.00000
29 0.6003 0.00000
30 0.8859 0.00000
31 1.0032 0.00000
32 1.0777 0.00000
33 1.2871 0.00000
34 1.5204 0.00000
35 1.6083 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2122 2.00000
2 -23.8442 2.00000
3 -23.6232 2.00000
4 -23.2994 2.00000
5 -14.0844 2.00000
6 -13.3754 2.00000
7 -12.4134 2.00000
8 -11.3572 2.00000
9 -10.5740 2.00000
10 -9.7295 2.00000
11 -9.6804 2.00000
12 -9.3030 2.00000
13 -8.8712 2.00000
14 -8.7663 2.00000
15 -8.4269 2.00000
16 -8.0573 2.00000
17 -7.8822 2.00000
18 -7.7869 2.00000
19 -7.2104 2.00000
20 -6.9220 2.00000
21 -6.6760 2.00000
22 -6.5685 2.00000
23 -6.3126 2.00175
24 -6.0622 2.06893
25 -5.9423 1.92717
26 -0.0321 0.00000
27 0.1492 0.00000
28 0.4506 0.00000
29 0.7606 0.00000
30 0.9229 0.00000
31 1.0182 0.00000
32 1.1174 0.00000
33 1.2348 0.00000
34 1.2781 0.00000
35 1.5372 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
13.700 -16.788 -0.039 -0.024 0.006 0.050 0.030 -0.008
-16.788 20.602 0.050 0.030 -0.008 -0.063 -0.038 0.010
-0.039 0.050 -10.283 0.010 -0.052 12.708 -0.014 0.069
-0.024 0.030 0.010 -10.264 0.045 -0.014 12.682 -0.061
0.006 -0.008 -0.052 0.045 -10.378 0.069 -0.061 12.834
0.050 -0.063 12.708 -0.014 0.069 -15.624 0.018 -0.093
0.030 -0.038 -0.014 12.682 -0.061 0.018 -15.589 0.081
-0.008 0.010 0.069 -0.061 12.834 -0.093 0.081 -15.794
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.140 0.083 -0.022 0.056 0.034 -0.009
0.576 0.140 0.128 0.077 -0.021 0.025 0.015 -0.004
0.140 0.128 2.289 -0.023 0.108 0.292 -0.014 0.072
0.083 0.077 -0.023 2.261 -0.092 -0.014 0.268 -0.063
-0.022 -0.021 0.108 -0.092 2.476 0.072 -0.063 0.421
0.056 0.025 0.292 -0.014 0.072 0.042 -0.005 0.020
0.034 0.015 -0.014 0.268 -0.063 -0.005 0.037 -0.017
-0.009 -0.004 0.072 -0.063 0.421 0.020 -0.017 0.080
------------------------ 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 589.39182 1024.63838 -685.35407 -43.67684 -90.55383 -421.49340
Hartree 1263.43264 1446.15391 189.64119 -42.99115 -49.63187 -288.65988
E(xc) -203.73978 -203.12140 -204.11449 0.05621 -0.09868 -0.36836
Local -2432.29952 -3024.92690 -97.43243 91.29455 133.21545 695.40989
n-local 17.29567 16.24606 17.37931 1.10487 -1.76528 -0.39124
augment 7.13258 6.54536 7.76483 -0.46113 0.59538 0.73245
Kinetic 746.25438 723.19083 760.59057 -6.16721 8.45747 15.74469
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9991454 -3.7407112 -3.9920483 -0.8407045 0.2186433 0.9741498
in kB -8.0095174 -5.9932826 -6.3959694 -1.3469577 0.3503053 1.5607608
external PRESSURE = -6.7995898 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
-----------------------------------------------------------------------------------------------
-.518E+02 0.177E+03 0.799E+02 0.543E+02 -.194E+03 -.896E+02 -.262E+01 0.161E+02 0.969E+01 0.172E-03 -.454E-03 -.861E-04
-.827E+02 -.709E+02 -.268E+02 0.734E+02 0.705E+02 0.447E+02 0.941E+01 0.180E+00 -.180E+02 0.373E-03 -.108E-03 -.503E-03
0.893E+02 0.651E+02 -.130E+03 -.924E+02 -.683E+02 0.141E+03 0.304E+01 0.311E+01 -.109E+02 -.246E-03 -.410E-03 0.627E-03
0.164E+03 -.109E+03 0.864E+02 -.202E+03 0.106E+03 -.950E+02 0.387E+02 0.398E+01 0.780E+01 -.209E-03 -.127E-03 0.280E-03
0.847E+02 0.155E+03 -.442E+01 -.869E+02 -.158E+03 0.478E+01 0.212E+01 0.310E+01 -.254E+00 -.136E-03 -.528E-04 0.377E-03
-.159E+03 0.634E+02 0.550E+02 0.162E+03 -.637E+02 -.563E+02 -.326E+01 0.678E+00 0.123E+01 0.334E-03 -.692E-03 -.206E-03
0.418E+02 -.749E+02 -.144E+03 -.412E+02 0.780E+02 0.146E+03 -.684E+00 -.318E+01 -.165E+01 -.126E-03 -.192E-03 0.105E-03
-.469E+02 -.146E+03 0.608E+02 0.466E+02 0.148E+03 -.618E+02 0.186E+00 -.221E+01 0.101E+01 -.272E-04 0.728E-03 -.300E-03
0.409E+01 0.412E+02 -.320E+02 -.381E+01 -.436E+02 0.343E+02 -.243E+00 0.235E+01 -.216E+01 -.945E-05 -.576E-04 0.969E-04
0.359E+02 0.255E+02 0.310E+02 -.380E+02 -.262E+02 -.333E+02 0.215E+01 0.785E+00 0.218E+01 0.954E-05 -.290E-04 0.863E-05
-.254E+02 0.102E+02 0.478E+02 0.264E+02 -.104E+02 -.510E+02 -.907E+00 0.113E+00 0.305E+01 0.179E-04 -.702E-04 -.332E-04
-.425E+02 0.178E+02 -.235E+02 0.448E+02 -.187E+02 0.256E+02 -.233E+01 0.777E+00 -.206E+01 0.355E-04 -.325E-04 0.609E-05
0.329E+02 -.688E+01 -.415E+02 -.348E+02 0.695E+01 0.432E+02 0.218E+01 0.444E-01 -.213E+01 -.879E-05 -.254E-04 0.385E-04
-.217E+02 -.298E+02 -.359E+02 0.240E+02 0.311E+02 0.368E+02 -.256E+01 -.150E+01 -.785E+00 -.410E-04 0.554E-04 0.737E-04
0.498E+01 -.369E+02 -.171E+02 -.646E+01 0.385E+02 0.188E+02 0.171E+01 -.148E+01 -.202E+01 -.384E-04 0.136E-03 0.379E-05
0.583E+01 -.171E+02 0.434E+02 -.693E+01 0.173E+02 -.460E+02 0.112E+01 -.209E+00 0.279E+01 -.955E-05 0.715E-04 -.293E-04
-.354E+02 -.243E+02 0.743E+01 0.381E+02 0.253E+02 -.746E+01 -.288E+01 -.105E+01 0.154E+00 -.385E-04 0.292E-04 -.334E-04
-.389E+02 -.582E+02 0.521E+02 0.422E+02 0.608E+02 -.547E+02 -.486E+01 -.351E+01 0.342E+01 -.518E-04 -.191E-05 0.594E-04
-----------------------------------------------------------------------------------------------
-.402E+02 -.180E+02 0.869E+01 -.924E-13 0.213E-13 0.924E-13 0.402E+02 0.180E+02 -.867E+01 0.182E-06 -.123E-02 0.485E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73881 2.44875 4.88885 -0.082110 -0.034609 -0.017040
5.59865 4.99439 5.00692 0.121105 -0.185294 -0.095675
2.79429 3.63955 6.37803 0.005591 -0.030293 -0.072636
1.83213 5.97380 5.26312 1.478569 0.866560 -0.807446
3.27229 2.27647 5.61379 -0.150004 0.153947 0.106894
6.02586 3.43362 4.67974 0.022417 0.389266 -0.018661
2.42530 5.22838 6.62827 -0.067779 -0.060169 0.412441
5.66162 6.54081 4.44062 -0.105537 0.129405 -0.007015
3.38931 1.18861 6.61547 0.035925 -0.041490 0.095664
2.26591 1.90702 4.57957 0.048710 0.042032 -0.070096
6.45323 3.37425 3.25877 0.056681 -0.146512 -0.066334
7.10463 3.06219 5.62944 0.032094 -0.102985 -0.001278
1.33823 5.21706 7.68288 0.340871 0.109534 -0.416058
3.67606 5.96603 7.02372 -0.289354 -0.228010 0.105386
4.79435 7.29776 5.41308 0.233357 0.115027 -0.284335
5.08445 6.63918 3.05200 0.020162 -0.045933 0.182924
7.07057 7.05803 4.37686 -0.192586 -0.026769 0.128135
2.57515 6.47928 4.77945 -1.508111 -0.903705 0.825130
-----------------------------------------------------------------------------------
total drift: -0.002741 0.005550 0.018994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2442783818 eV
energy without entropy= -90.2705211185 energy(sigma->0) = -90.25302596
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.236 2.969 0.005 4.210
3 1.232 2.981 0.004 4.217
4 1.251 2.904 0.010 4.165
5 0.670 0.956 0.311 1.937
6 0.673 0.960 0.307 1.940
7 0.672 0.944 0.289 1.905
8 0.686 0.971 0.201 1.858
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.149 0.001 0.000 0.150
14 0.151 0.001 0.000 0.151
15 0.149 0.001 0.000 0.150
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.141 0.005 0.000 0.146
--------------------------------------------------
tot 9.15 15.67 1.13 25.96
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 161.629
User time (sec): 160.797
System time (sec): 0.832
Elapsed time (sec): 161.725
Maximum memory used (kb): 888700.
Average memory used (kb): N/A
Minor page faults: 177264
Major page faults: 0
Voluntary context switches: 3955