./iterations/neb0_image05_iter23_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:32:12
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 0.470 0.226 0.483- 6 1.65 5 1.65
2 0.545 0.472 0.393- 8 1.69 6 1.69
3 0.332 0.373 0.664- 7 1.65 5 1.66
4 0.336 0.634 0.570- 18 1.05 7 1.68
5 0.332 0.234 0.574- 10 1.50 9 1.50 1 1.65 3 1.66
6 0.599 0.318 0.438- 12 1.51 11 1.52 1 1.65 2 1.69
7 0.283 0.529 0.690- 14 1.49 13 1.50 3 1.65 4 1.68
8 0.508 0.635 0.417- 16 1.46 17 1.47 2 1.69
9 0.331 0.112 0.663- 5 1.50
10 0.215 0.233 0.480- 5 1.50
11 0.666 0.240 0.327- 6 1.52
12 0.695 0.328 0.554- 6 1.51
13 0.134 0.516 0.705- 7 1.50
14 0.340 0.556 0.825- 7 1.49
15 0.360 0.780 0.414-
16 0.546 0.686 0.285- 8 1.46
17 0.590 0.679 0.532- 8 1.47
18 0.329 0.722 0.515- 4 1.05
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)
0.469683680 0.225835340 0.482918780
0.544982640 0.472233480 0.392690200
0.331796240 0.373359720 0.664425550
0.336343280 0.633503580 0.569982580
0.332037840 0.233615150 0.574103370
0.598523460 0.318142850 0.438282540
0.282580110 0.528763920 0.690110850
0.508299160 0.635336110 0.417281510
0.330740140 0.112359510 0.663150020
0.215127550 0.232774690 0.479708540
0.665980980 0.240258490 0.327210220
0.694764010 0.328240790 0.554360960
0.133687760 0.515764140 0.704730760
0.340294790 0.555643720 0.825277130
0.360332080 0.779718690 0.414121470
0.545685810 0.685972930 0.285188710
0.589935420 0.678500810 0.532205190
0.329291170 0.722494040 0.515309610
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)
0.46968368 0.22583534 0.48291878
0.54498264 0.47223348 0.39269020
0.33179624 0.37335972 0.66442555
0.33634328 0.63350358 0.56998258
0.33203784 0.23361515 0.57410337
0.59852346 0.31814285 0.43828254
0.28258011 0.52876392 0.69011085
0.50829916 0.63533611 0.41728151
0.33074014 0.11235951 0.66315002
0.21512755 0.23277469 0.47970854
0.66598098 0.24025849 0.32721022
0.69476401 0.32824079 0.55436096
0.13368776 0.51576414 0.70473076
0.34029479 0.55564372 0.82527713
0.36033208 0.77971869 0.41412147
0.54568581 0.68597293 0.28518871
0.58993542 0.67850081 0.53220519
0.32929117 0.72249404 0.51530961
position of ions in cartesian coordinates (Angst):
4.69683680 2.25835340 4.82918780
5.44982640 4.72233480 3.92690200
3.31796240 3.73359720 6.64425550
3.36343280 6.33503580 5.69982580
3.32037840 2.33615150 5.74103370
5.98523460 3.18142850 4.38282540
2.82580110 5.28763920 6.90110850
5.08299160 6.35336110 4.17281510
3.30740140 1.12359510 6.63150020
2.15127550 2.32774690 4.79708540
6.65980980 2.40258490 3.27210220
6.94764010 3.28240790 5.54360960
1.33687760 5.15764140 7.04730760
3.40294790 5.55643720 8.25277130
3.60332080 7.79718690 4.14121470
5.45685810 6.85972930 2.85188710
5.89935420 6.78500810 5.32205190
3.29291170 7.22494040 5.15309610
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4054 (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) : 0.3632765E+03 (-0.1426438E+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 = 983.45823774
-Hartree energ DENC = -2788.09749590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77447941
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00352708
eigenvalues EBANDS = -264.58000556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.27650659 eV
energy without entropy = 363.28003367 energy(sigma->0) = 363.27768228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3583082E+03 (-0.3462063E+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 = 983.45823774
-Hartree energ DENC = -2788.09749590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77447941
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00662909
eigenvalues EBANDS = -622.89838328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.96828504 eV
energy without entropy = 4.96165595 energy(sigma->0) = 4.96607534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9757505E+02 (-0.9708763E+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 = 983.45823774
-Hartree energ DENC = -2788.09749590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77447941
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01221274
eigenvalues EBANDS = -720.47901943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60676745 eV
energy without entropy = -92.61898020 energy(sigma->0) = -92.61083837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4685645E+01 (-0.4669687E+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 = 983.45823774
-Hartree energ DENC = -2788.09749590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77447941
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160017
eigenvalues EBANDS = -725.16405148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.29241208 eV
energy without entropy = -97.30401225 energy(sigma->0) = -97.29627881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9999060E-01 (-0.9993364E-01)
number of electron 49.9999881 magnetization
augmentation part 2.6637902 magnetization
Broyden mixing:
rms(total) = 0.21304E+01 rms(broyden)= 0.21294E+01
rms(prec ) = 0.26426E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2788.09749590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77447941
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159931
eigenvalues EBANDS = -725.26404122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.39240268 eV
energy without entropy = -97.40400199 energy(sigma->0) = -97.39626912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8226673E+01 (-0.3052155E+01)
number of electron 49.9999901 magnetization
augmentation part 2.0718799 magnetization
Broyden mixing:
rms(total) = 0.10974E+01 rms(broyden)= 0.10970E+01
rms(prec ) = 0.12257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
1.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2886.59849296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.26816155
PAW double counting = 2963.22630564 -2901.49454873
entropy T*S EENTRO = 0.01163196
eigenvalues EBANDS = -623.67217645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16573006 eV
energy without entropy = -89.17736202 energy(sigma->0) = -89.16960738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7167127E+00 (-0.1582387E+00)
number of electron 49.9999902 magnetization
augmentation part 1.9991588 magnetization
Broyden mixing:
rms(total) = 0.46963E+00 rms(broyden)= 0.46958E+00
rms(prec ) = 0.57420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
1.0967 1.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2906.32798651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.94946943
PAW double counting = 4306.78453601 -4245.08023421
entropy T*S EENTRO = 0.01163530
eigenvalues EBANDS = -604.87982627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.44901732 eV
energy without entropy = -88.46065261 energy(sigma->0) = -88.45289575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3509477E+00 (-0.6272456E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0214311 magnetization
Broyden mixing:
rms(total) = 0.16628E+00 rms(broyden)= 0.16626E+00
rms(prec ) = 0.22577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
2.1204 1.0880 1.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2920.65098550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13807653
PAW double counting = 4935.99581273 -4874.27828737
entropy T*S EENTRO = 0.01163221
eigenvalues EBANDS = -591.40770715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09806961 eV
energy without entropy = -88.10970182 energy(sigma->0) = -88.10194702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8106322E-01 (-0.1322847E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0171710 magnetization
Broyden mixing:
rms(total) = 0.46000E-01 rms(broyden)= 0.45975E-01
rms(prec ) = 0.86563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
2.3091 1.0375 1.0375 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2936.18254948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09768287
PAW double counting = 5162.60014718 -5100.94332480
entropy T*S EENTRO = 0.01163736
eigenvalues EBANDS = -576.69398846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.01700639 eV
energy without entropy = -88.02864375 energy(sigma->0) = -88.02088551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8452525E-02 (-0.2182994E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0127360 magnetization
Broyden mixing:
rms(total) = 0.28886E-01 rms(broyden)= 0.28879E-01
rms(prec ) = 0.57798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
2.2496 2.2496 0.9628 1.0961 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2942.20461927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35976507
PAW double counting = 5188.64788162 -5126.99667254
entropy T*S EENTRO = 0.01164088
eigenvalues EBANDS = -570.91993856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.00855387 eV
energy without entropy = -88.02019475 energy(sigma->0) = -88.01243416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.2739154E-02 (-0.1422880E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0173011 magnetization
Broyden mixing:
rms(total) = 0.16639E-01 rms(broyden)= 0.16626E-01
rms(prec ) = 0.35197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
2.4307 2.1948 0.9730 0.9730 1.0485 1.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2945.86936520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41972067
PAW double counting = 5140.22230383 -5078.54692938
entropy T*S EENTRO = 0.01164269
eigenvalues EBANDS = -567.34205456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.01129302 eV
energy without entropy = -88.02293571 energy(sigma->0) = -88.01517392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1448857E-02 (-0.2527457E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0143675 magnetization
Broyden mixing:
rms(total) = 0.11551E-01 rms(broyden)= 0.11549E-01
rms(prec ) = 0.26009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
2.6259 2.5134 0.9281 1.0900 1.0900 1.2226 1.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2947.78763541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48779776
PAW double counting = 5149.54988466 -5087.87659262
entropy T*S EENTRO = 0.01164263
eigenvalues EBANDS = -565.49122783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.01274188 eV
energy without entropy = -88.02438451 energy(sigma->0) = -88.01662276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4419332E-02 (-0.5315809E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0160372 magnetization
Broyden mixing:
rms(total) = 0.11330E-01 rms(broyden)= 0.11322E-01
rms(prec ) = 0.18204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5787
3.1863 2.4770 1.8854 0.9278 1.0689 1.0689 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2949.71788719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50435327
PAW double counting = 5135.86072717 -5074.17252643
entropy T*S EENTRO = 0.01164172
eigenvalues EBANDS = -563.59685868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.01716121 eV
energy without entropy = -88.02880293 energy(sigma->0) = -88.02104178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.2362053E-02 (-0.1282034E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0139645 magnetization
Broyden mixing:
rms(total) = 0.50893E-02 rms(broyden)= 0.50866E-02
rms(prec ) = 0.93286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
3.6753 2.7295 1.8764 1.1022 1.1022 1.0477 1.0477 0.9553 0.9553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2950.82188960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52695288
PAW double counting = 5141.09995560 -5079.41396261
entropy T*S EENTRO = 0.01164251
eigenvalues EBANDS = -562.51561097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.01952326 eV
energy without entropy = -88.03116577 energy(sigma->0) = -88.02340410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2095053E-02 (-0.1259408E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0144924 magnetization
Broyden mixing:
rms(total) = 0.56783E-02 rms(broyden)= 0.56737E-02
rms(prec ) = 0.83848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
4.9548 2.6648 2.2065 1.3911 1.0224 1.0224 0.9344 0.9344 1.0413 1.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2951.19810902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52143295
PAW double counting = 5135.34039730 -5073.65207531
entropy T*S EENTRO = 0.01164294
eigenvalues EBANDS = -562.13829610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.02161832 eV
energy without entropy = -88.03326125 energy(sigma->0) = -88.02549929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.1560572E-02 (-0.3684677E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0141707 magnetization
Broyden mixing:
rms(total) = 0.27515E-02 rms(broyden)= 0.27504E-02
rms(prec ) = 0.42079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
5.4828 2.6468 2.3421 1.0235 1.0235 1.3300 1.0038 1.0038 1.0406 1.0406
0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2951.54308071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52749495
PAW double counting = 5138.63031587 -5076.94228071
entropy T*S EENTRO = 0.01164281
eigenvalues EBANDS = -561.80066004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.02317889 eV
energy without entropy = -88.03482170 energy(sigma->0) = -88.02705982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.6835010E-03 (-0.2227763E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0142337 magnetization
Broyden mixing:
rms(total) = 0.15797E-02 rms(broyden)= 0.15768E-02
rms(prec ) = 0.26497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8045
6.3573 2.6861 2.6861 1.7884 1.0041 1.0041 1.0893 1.0893 1.0500 1.0500
0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2951.56173957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52538888
PAW double counting = 5139.31940087 -5077.63114941
entropy T*S EENTRO = 0.01164266
eigenvalues EBANDS = -561.78079475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.02386239 eV
energy without entropy = -88.03550505 energy(sigma->0) = -88.02774328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.7877716E-03 (-0.9042638E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0146140 magnetization
Broyden mixing:
rms(total) = 0.99337E-03 rms(broyden)= 0.99279E-03
rms(prec ) = 0.15053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8525
7.0316 3.1143 2.5622 2.1346 1.0012 1.0012 1.2960 1.0352 1.0352 1.0470
1.0470 0.8882 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2951.51290486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51948076
PAW double counting = 5138.49733184 -5076.80847439
entropy T*S EENTRO = 0.01164265
eigenvalues EBANDS = -561.82511509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.02465016 eV
energy without entropy = -88.03629281 energy(sigma->0) = -88.02853104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2485388E-03 (-0.2452018E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0146417 magnetization
Broyden mixing:
rms(total) = 0.54754E-03 rms(broyden)= 0.54727E-03
rms(prec ) = 0.82785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9072
7.4032 3.6790 2.6223 2.3223 1.6567 1.0031 1.0031 1.0940 1.0940 1.0396
1.0396 0.9119 0.9158 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2951.49870492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51807858
PAW double counting = 5138.35005809 -5076.66116419
entropy T*S EENTRO = 0.01164267
eigenvalues EBANDS = -561.83819787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.02489870 eV
energy without entropy = -88.03654137 energy(sigma->0) = -88.02877959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1380549E-03 (-0.1520181E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0144790 magnetization
Broyden mixing:
rms(total) = 0.18016E-03 rms(broyden)= 0.17978E-03
rms(prec ) = 0.31822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9589
7.6184 4.3820 2.5510 2.5510 1.8698 1.0035 1.0035 1.3841 1.0932 1.0932
1.0404 1.0404 0.9087 0.9219 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2951.51176136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51914693
PAW double counting = 5139.15217747 -5077.46357386
entropy T*S EENTRO = 0.01164270
eigenvalues EBANDS = -561.82605756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.02503675 eV
energy without entropy = -88.03667945 energy(sigma->0) = -88.02891765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4586657E-04 (-0.5781504E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0144354 magnetization
Broyden mixing:
rms(total) = 0.16455E-03 rms(broyden)= 0.16448E-03
rms(prec ) = 0.22476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9726
7.7703 4.6524 2.5782 2.5782 2.0373 1.7654 1.0042 1.0042 1.1228 1.1228
1.0418 1.0418 1.0047 1.0047 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2951.50638914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51908767
PAW double counting = 5139.06813433 -5077.37958948
entropy T*S EENTRO = 0.01164269
eigenvalues EBANDS = -561.83135763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.02508262 eV
energy without entropy = -88.03672531 energy(sigma->0) = -88.02896352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1674760E-04 (-0.2544751E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0144536 magnetization
Broyden mixing:
rms(total) = 0.48184E-04 rms(broyden)= 0.48102E-04
rms(prec ) = 0.77846E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0097
7.8812 4.9770 2.8247 2.8247 1.9751 1.9751 1.5165 1.0046 1.0046 1.1178
1.1178 1.0470 1.0470 1.0830 0.9485 0.9103 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2951.50100092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51886558
PAW double counting = 5138.72866649 -5077.04007043
entropy T*S EENTRO = 0.01164268
eigenvalues EBANDS = -561.83659170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.02509937 eV
energy without entropy = -88.03674205 energy(sigma->0) = -88.02898026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.3557095E-05 (-0.9977731E-07)
number of electron 49.9999902 magnetization
augmentation part 2.0144536 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.45823774
-Hartree energ DENC = -2951.49939906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51876991
PAW double counting = 5138.60639510 -5076.91776522
entropy T*S EENTRO = 0.01164268
eigenvalues EBANDS = -561.83813526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.02510292 eV
energy without entropy = -88.03674561 energy(sigma->0) = -88.02898382
--------------------------------------------------------------------------------------------------------
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 -79.6282 2 -79.7386 3 -79.6878 4 -80.0366 5 -93.2225
6 -93.3421 7 -93.2925 8 -93.7601 9 -39.6838 10 -39.6026
11 -39.7132 12 -39.6053 13 -39.6361 14 -39.5679 15 -38.5752
16 -39.9105 17 -40.0146 18 -42.6673
E-fermi : -5.1025 XC(G=0): -2.6406 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1595 2.00000
2 -23.8808 2.00000
3 -23.5513 2.00000
4 -23.2334 2.00000
5 -14.3190 2.00000
6 -13.5098 2.00000
7 -13.0639 2.00000
8 -11.6261 2.00000
9 -10.4743 2.00000
10 -9.9683 2.00000
11 -9.3331 2.00000
12 -9.1988 2.00000
13 -9.0018 2.00000
14 -8.7881 2.00000
15 -8.3805 2.00000
16 -8.1969 2.00000
17 -7.9941 2.00000
18 -7.4037 2.00000
19 -7.2357 2.00000
20 -7.0989 2.00000
21 -6.9212 2.00000
22 -6.3064 2.00000
23 -6.1094 2.00000
24 -5.8863 2.00000
25 -5.2647 1.98565
26 -1.4541 -0.00000
27 0.0045 -0.00000
28 0.4321 0.00000
29 0.5193 0.00000
30 0.5780 0.00000
31 0.8695 0.00000
32 1.2310 0.00000
33 1.4597 0.00000
34 1.6125 0.00000
35 1.6589 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1599 2.00000
2 -23.8814 2.00000
3 -23.5518 2.00000
4 -23.2339 2.00000
5 -14.3192 2.00000
6 -13.5101 2.00000
7 -13.0642 2.00000
8 -11.6267 2.00000
9 -10.4730 2.00000
10 -9.9692 2.00000
11 -9.3353 2.00000
12 -9.1990 2.00000
13 -9.0018 2.00000
14 -8.7877 2.00000
15 -8.3808 2.00000
16 -8.1974 2.00000
17 -7.9956 2.00000
18 -7.4046 2.00000
19 -7.2364 2.00000
20 -7.1000 2.00000
21 -6.9226 2.00000
22 -6.3072 2.00000
23 -6.1040 2.00000
24 -5.8944 2.00000
25 -5.2656 1.98783
26 -1.4485 -0.00000
27 0.1141 -0.00000
28 0.4514 0.00000
29 0.5392 0.00000
30 0.6158 0.00000
31 0.8895 0.00000
32 0.9146 0.00000
33 1.4088 0.00000
34 1.4456 0.00000
35 1.6488 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1600 2.00000
2 -23.8813 2.00000
3 -23.5518 2.00000
4 -23.2340 2.00000
5 -14.3177 2.00000
6 -13.5115 2.00000
7 -13.0661 2.00000
8 -11.6252 2.00000
9 -10.4700 2.00000
10 -9.9667 2.00000
11 -9.3334 2.00000
12 -9.2103 2.00000
13 -9.0014 2.00000
14 -8.7899 2.00000
15 -8.3811 2.00000
16 -8.2028 2.00000
17 -7.9920 2.00000
18 -7.4049 2.00000
19 -7.2294 2.00000
20 -7.0948 2.00000
21 -6.9178 2.00000
22 -6.3050 2.00000
23 -6.1115 2.00000
24 -5.8855 2.00000
25 -5.2783 2.01519
26 -1.4407 -0.00000
27 0.0100 -0.00000
28 0.4059 0.00000
29 0.5030 0.00000
30 0.7741 0.00000
31 0.9859 0.00000
32 1.0971 0.00000
33 1.2105 0.00000
34 1.4638 0.00000
35 1.5581 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1600 2.00000
2 -23.8813 2.00000
3 -23.5519 2.00000
4 -23.2338 2.00000
5 -14.3193 2.00000
6 -13.5100 2.00000
7 -13.0642 2.00000
8 -11.6266 2.00000
9 -10.4742 2.00000
10 -9.9686 2.00000
11 -9.3337 2.00000
12 -9.1990 2.00000
13 -9.0030 2.00000
14 -8.7889 2.00000
15 -8.3795 2.00000
16 -8.1985 2.00000
17 -7.9951 2.00000
18 -7.4044 2.00000
19 -7.2367 2.00000
20 -7.0999 2.00000
21 -6.9211 2.00000
22 -6.3076 2.00000
23 -6.1103 2.00000
24 -5.8879 2.00000
25 -5.2642 1.98437
26 -1.4537 -0.00000
27 0.0857 -0.00000
28 0.4218 0.00000
29 0.5052 0.00000
30 0.7276 0.00000
31 0.8613 0.00000
32 1.0212 0.00000
33 1.2611 0.00000
34 1.5618 0.00000
35 1.6617 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1599 2.00000
2 -23.8813 2.00000
3 -23.5517 2.00000
4 -23.2339 2.00000
5 -14.3176 2.00000
6 -13.5115 2.00000
7 -13.0662 2.00000
8 -11.6254 2.00000
9 -10.4685 2.00000
10 -9.9670 2.00000
11 -9.3351 2.00000
12 -9.2100 2.00000
13 -9.0010 2.00000
14 -8.7888 2.00000
15 -8.3810 2.00000
16 -8.2026 2.00000
17 -7.9931 2.00000
18 -7.4048 2.00000
19 -7.2293 2.00000
20 -7.0949 2.00000
21 -6.9183 2.00000
22 -6.3051 2.00000
23 -6.1054 2.00000
24 -5.8932 2.00000
25 -5.2786 2.01579
26 -1.4364 -0.00000
27 0.1012 -0.00000
28 0.4604 0.00000
29 0.5909 0.00000
30 0.8100 0.00000
31 0.8372 0.00000
32 1.0301 0.00000
33 1.2416 0.00000
34 1.3655 0.00000
35 1.4562 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1598 2.00000
2 -23.8813 2.00000
3 -23.5519 2.00000
4 -23.2339 2.00000
5 -14.3177 2.00000
6 -13.5114 2.00000
7 -13.0661 2.00000
8 -11.6253 2.00000
9 -10.4697 2.00000
10 -9.9666 2.00000
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12 -9.2099 2.00000
13 -9.0023 2.00000
14 -8.7901 2.00000
15 -8.3795 2.00000
16 -8.2038 2.00000
17 -7.9921 2.00000
18 -7.4046 2.00000
19 -7.2297 2.00000
20 -7.0947 2.00000
21 -6.9168 2.00000
22 -6.3055 2.00000
23 -6.1117 2.00000
24 -5.8866 2.00000
25 -5.2772 2.01302
26 -1.4416 -0.00000
27 0.0530 -0.00000
28 0.4591 0.00000
29 0.5597 0.00000
30 0.8954 0.00000
31 0.9089 0.00000
32 0.9896 0.00000
33 1.2316 0.00000
34 1.3013 0.00000
35 1.5586 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1600 2.00000
2 -23.8812 2.00000
3 -23.5518 2.00000
4 -23.2339 2.00000
5 -14.3192 2.00000
6 -13.5101 2.00000
7 -13.0642 2.00000
8 -11.6267 2.00000
9 -10.4727 2.00000
10 -9.9690 2.00000
11 -9.3356 2.00000
12 -9.1989 2.00000
13 -9.0025 2.00000
14 -8.7878 2.00000
15 -8.3794 2.00000
16 -8.1984 2.00000
17 -7.9958 2.00000
18 -7.4046 2.00000
19 -7.2366 2.00000
20 -7.1002 2.00000
21 -6.9217 2.00000
22 -6.3074 2.00000
23 -6.1043 2.00000
24 -5.8954 2.00000
25 -5.2646 1.98522
26 -1.4486 -0.00000
27 0.1514 -0.00000
28 0.4557 0.00000
29 0.5506 0.00000
30 0.7539 0.00000
31 0.8823 0.00000
32 1.1024 0.00000
33 1.2326 0.00000
34 1.3486 0.00000
35 1.4794 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1595 2.00000
2 -23.8809 2.00000
3 -23.5514 2.00000
4 -23.2335 2.00000
5 -14.3175 2.00000
6 -13.5113 2.00000
7 -13.0659 2.00000
8 -11.6250 2.00000
9 -10.4679 2.00000
10 -9.9666 2.00000
11 -9.3350 2.00000
12 -9.2095 2.00000
13 -9.0014 2.00000
14 -8.7888 2.00000
15 -8.3792 2.00000
16 -8.2033 2.00000
17 -7.9927 2.00000
18 -7.4042 2.00000
19 -7.2290 2.00000
20 -7.0943 2.00000
21 -6.9168 2.00000
22 -6.3047 2.00000
23 -6.1054 2.00000
24 -5.8934 2.00000
25 -5.2772 2.01293
26 -1.4374 -0.00000
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28 0.4895 0.00000
29 0.5858 0.00000
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31 0.9897 0.00000
32 1.1378 0.00000
33 1.2223 0.00000
34 1.2625 0.00000
35 1.5004 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
13.669 -16.747 -0.048 -0.022 0.003 0.060 0.028 -0.004
-16.747 20.549 0.061 0.028 -0.004 -0.076 -0.035 0.005
-0.048 0.061 -10.241 0.012 -0.037 12.650 -0.016 0.049
-0.022 0.028 0.012 -10.243 0.062 -0.016 12.652 -0.083
0.003 -0.004 -0.037 0.062 -10.329 0.049 -0.083 12.768
0.060 -0.076 12.650 -0.016 0.049 -15.544 0.021 -0.067
0.028 -0.035 -0.016 12.652 -0.083 0.021 -15.546 0.111
-0.004 0.005 0.049 -0.083 12.768 -0.067 0.111 -15.702
total augmentation occupancy for first ion, spin component: 1
2.997 0.565 0.164 0.073 -0.010 0.066 0.030 -0.004
0.565 0.139 0.155 0.071 -0.011 0.031 0.014 -0.002
0.164 0.155 2.264 -0.023 0.070 0.282 -0.016 0.050
0.073 0.071 -0.023 2.283 -0.117 -0.016 0.287 -0.084
-0.010 -0.011 0.070 -0.117 2.441 0.050 -0.085 0.403
0.066 0.031 0.282 -0.016 0.050 0.039 -0.005 0.014
0.030 0.014 -0.016 0.287 -0.085 -0.005 0.042 -0.024
-0.004 -0.002 0.050 -0.084 0.403 0.014 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -66.66300 1250.92694 -200.80785 -96.50603 -93.85474 -667.31639
Hartree 701.30320 1644.08868 606.11389 -62.14614 -48.42664 -460.94516
E(xc) -202.93469 -201.86857 -203.06687 -0.19850 -0.34935 -0.64833
Local -1219.21723 -3441.46454 -996.53942 154.94988 134.05623 1111.28158
n-local 12.39088 14.28182 17.48156 -0.11839 0.23945 1.32892
augment 7.91554 5.95894 7.62732 0.44810 0.34583 0.54271
Kinetic 753.18718 709.73333 757.21791 7.53638 7.53438 16.16144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4850706 -10.8103247 -4.4404065 3.9652958 -0.4548416 0.4047568
in kB -10.3902331 -17.3200571 -7.1143186 6.3531070 -0.7287369 0.6484922
external PRESSURE = -11.6082029 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
-----------------------------------------------------------------------------------------------
-.342E+02 0.187E+03 0.635E+02 0.355E+02 -.207E+03 -.725E+02 -.139E+01 0.196E+02 0.907E+01 0.411E-04 -.310E-03 -.297E-04
-.799E+02 -.352E+02 0.142E+03 0.791E+02 0.343E+02 -.156E+03 0.387E+00 0.785E+00 0.145E+02 0.138E-03 0.680E-04 0.146E-04
0.449E+02 0.564E+02 -.155E+03 -.359E+02 -.604E+02 0.169E+03 -.889E+01 0.365E+01 -.141E+02 -.211E-03 -.789E-04 0.699E-04
0.664E+02 -.124E+03 -.203E+02 -.578E+02 0.121E+03 0.147E+02 -.837E+01 0.142E+01 0.639E+01 -.171E-05 0.278E-03 0.112E-03
0.116E+03 0.134E+03 -.212E+02 -.118E+03 -.137E+03 0.201E+02 0.249E+01 0.270E+01 0.102E+01 -.170E-05 -.291E-03 -.112E-03
-.167E+03 0.560E+02 0.411E+02 0.170E+03 -.593E+02 -.392E+02 -.342E+01 0.377E+01 -.185E+01 0.961E-04 -.323E-03 0.816E-04
0.998E+02 -.682E+02 -.129E+03 -.103E+03 0.668E+02 0.135E+03 0.277E+01 0.107E+01 -.529E+01 -.113E-03 0.159E-03 0.182E-03
-.227E+02 -.132E+03 0.542E+02 0.352E+02 0.137E+03 -.571E+02 -.128E+02 -.407E+01 0.320E+01 0.269E-04 0.395E-03 -.292E-04
0.101E+02 0.399E+02 -.289E+02 -.101E+02 -.421E+02 0.306E+02 0.158E-01 0.253E+01 -.181E+01 -.187E-04 -.378E-04 -.113E-04
0.447E+02 0.152E+02 0.263E+02 -.470E+02 -.152E+02 -.280E+02 0.238E+01 0.372E-01 0.196E+01 -.907E-05 -.377E-04 0.155E-04
-.316E+02 0.251E+02 0.348E+02 0.326E+02 -.262E+02 -.369E+02 -.136E+01 0.165E+01 0.218E+01 0.947E-05 -.365E-04 0.961E-05
-.439E+02 0.531E+01 -.283E+02 0.456E+02 -.498E+01 0.304E+02 -.194E+01 -.151E+00 -.234E+01 0.267E-04 -.168E-04 0.471E-05
0.498E+02 -.457E+01 -.166E+02 -.527E+02 0.466E+01 0.167E+02 0.303E+01 0.376E+00 -.376E+00 -.159E-04 0.663E-05 0.242E-04
-.645E+01 -.151E+02 -.498E+02 0.772E+01 0.159E+02 0.524E+02 -.119E+01 -.454E+00 -.287E+01 -.753E-05 0.310E-04 0.211E-04
0.122E+02 -.337E+02 0.262E+02 -.115E+02 0.339E+02 -.272E+02 0.378E+00 -.107E+01 0.852E+00 0.280E-04 0.553E-04 -.170E-04
-.143E+02 -.261E+02 0.411E+02 0.152E+02 0.275E+02 -.445E+02 -.814E+00 -.115E+01 0.297E+01 -.394E-06 0.570E-04 -.280E-06
-.371E+02 -.276E+02 -.238E+02 0.390E+02 0.288E+02 0.264E+02 -.178E+01 -.918E+00 -.257E+01 0.201E-05 0.427E-04 -.960E-05
0.228E+02 -.781E+02 0.306E+02 -.235E+02 0.826E+02 -.332E+02 0.504E+00 -.432E+01 0.234E+01 0.121E-04 0.117E-03 -.404E-04
-----------------------------------------------------------------------------------------------
0.300E+02 -.255E+02 -.133E+02 -.249E-13 0.000E+00 0.639E-13 -.300E+02 0.255E+02 0.133E+02 0.524E-06 0.793E-04 0.286E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69684 2.25835 4.82919 -0.086717 0.148948 0.118450
5.44983 4.72233 3.92690 -0.377805 -0.186350 0.468378
3.31796 3.73360 6.64426 0.196631 -0.399927 -0.630996
3.36343 6.33504 5.69983 0.191937 -1.873949 0.798224
3.32038 2.33615 5.74103 0.039092 0.221745 -0.050932
5.98523 3.18143 4.38283 -0.224022 0.469697 0.056264
2.82580 5.28764 6.90111 -0.224934 -0.369004 0.417688
5.08299 6.35336 4.17282 -0.332523 0.227250 0.246906
3.30740 1.12360 6.63150 -0.004494 0.373280 -0.066489
2.15128 2.32775 4.79709 0.124226 0.037388 0.192046
6.65981 2.40258 3.27210 -0.293229 0.572716 0.126215
6.94764 3.28241 5.54361 -0.244503 0.183081 -0.255464
1.33688 5.15764 7.04731 0.091410 0.466211 -0.311116
3.40295 5.55644 8.25277 0.078932 0.394330 -0.222689
3.60332 7.79719 4.14121 1.111164 -0.833963 -0.208296
5.45686 6.85973 2.85189 0.093650 0.174029 -0.406594
5.89935 6.78501 5.32205 0.099789 0.267655 0.000019
3.29291 7.22494 5.15310 -0.238605 0.126861 -0.271614
-----------------------------------------------------------------------------------
total drift: 0.006823 -0.004394 -0.015754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.0251029246 eV
energy without entropy= -88.0367456078 energy(sigma->0) = -88.02898382
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.965 0.005 4.208
2 1.235 2.934 0.004 4.172
3 1.235 2.964 0.005 4.203
4 1.250 2.926 0.006 4.182
5 0.669 0.935 0.289 1.893
6 0.666 0.918 0.279 1.862
7 0.670 0.932 0.283 1.884
8 0.683 0.838 0.190 1.711
9 0.150 0.001 0.000 0.150
10 0.150 0.001 0.000 0.151
11 0.148 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.132 0.000 0.000 0.132
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.125 0.006 0.000 0.131
--------------------------------------------------
tot 9.10 15.42 1.06 25.59
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.727
User time (sec): 157.999
System time (sec): 0.728
Elapsed time (sec): 158.894
Maximum memory used (kb): 883204.
Average memory used (kb): N/A
Minor page faults: 126006
Major page faults: 0
Voluntary context switches: 2815