./iterations/neb0_image05_iter207_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 06:09:07
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 0.246 0.489- 6 1.63 5 1.65
2 0.561 0.500 0.502- 8 1.65 6 1.65
3 0.278 0.364 0.637- 5 1.63 7 1.65
4 0.180 0.598 0.527- 18 1.03 7 1.66
5 0.327 0.228 0.561- 9 1.48 10 1.49 3 1.63 1 1.65
6 0.603 0.344 0.468- 12 1.48 11 1.48 1 1.63 2 1.65
7 0.241 0.523 0.662- 14 1.51 13 1.52 3 1.65 4 1.66
8 0.568 0.654 0.445- 17 1.50 15 1.51 16 1.51 2 1.65
9 0.339 0.119 0.661- 5 1.48
10 0.227 0.190 0.458- 5 1.49
11 0.645 0.339 0.326- 6 1.48
12 0.711 0.305 0.563- 6 1.48
13 0.134 0.522 0.770- 7 1.52
14 0.367 0.597 0.700- 7 1.51
15 0.482 0.730 0.543- 8 1.51
16 0.507 0.663 0.307- 8 1.51
17 0.708 0.706 0.435- 8 1.50
18 0.256 0.646 0.476- 4 1.03
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)
0.474182250 0.245764740 0.489154450
0.561107080 0.499895030 0.502276920
0.278267070 0.364005780 0.637012450
0.180243640 0.597905480 0.526792130
0.327263900 0.227857840 0.561025260
0.602936780 0.343678900 0.468328370
0.241480790 0.523071250 0.662310580
0.567737950 0.654399450 0.444829040
0.338877800 0.119347670 0.661433990
0.226910810 0.189558460 0.457549410
0.645230830 0.338529180 0.326202740
0.710659100 0.305203870 0.562690250
0.133864770 0.521792840 0.769812160
0.367358040 0.596734130 0.699986710
0.481872540 0.729947940 0.543297230
0.507253350 0.663232850 0.306605570
0.708486190 0.706026830 0.435469580
0.256353140 0.645565760 0.476281350
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)
0.47418225 0.24576474 0.48915445
0.56110708 0.49989503 0.50227692
0.27826707 0.36400578 0.63701245
0.18024364 0.59790548 0.52679213
0.32726390 0.22785784 0.56102526
0.60293678 0.34367890 0.46832837
0.24148079 0.52307125 0.66231058
0.56773795 0.65439945 0.44482904
0.33887780 0.11934767 0.66143399
0.22691081 0.18955846 0.45754941
0.64523083 0.33852918 0.32620274
0.71065910 0.30520387 0.56269025
0.13386477 0.52179284 0.76981216
0.36735804 0.59673413 0.69998671
0.48187254 0.72994794 0.54329723
0.50725335 0.66323285 0.30660557
0.70848619 0.70602683 0.43546958
0.25635314 0.64556576 0.47628135
position of ions in cartesian coordinates (Angst):
4.74182250 2.45764740 4.89154450
5.61107080 4.99895030 5.02276920
2.78267070 3.64005780 6.37012450
1.80243640 5.97905480 5.26792130
3.27263900 2.27857840 5.61025260
6.02936780 3.43678900 4.68328370
2.41480790 5.23071250 6.62310580
5.67737950 6.54399450 4.44829040
3.38877800 1.19347670 6.61433990
2.26910810 1.89558460 4.57549410
6.45230830 3.38529180 3.26202740
7.10659100 3.05203870 5.62690250
1.33864770 5.21792840 7.69812160
3.67358040 5.96734130 6.99986710
4.81872540 7.29947940 5.43297230
5.07253350 6.63232850 3.06605570
7.08486190 7.06026830 4.35469580
2.56353140 6.45565760 4.76281350
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4064 (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) : 0.3660434E+03 (-0.1428076E+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 = 922.95134304
-Hartree energ DENC = -2721.68163991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77229505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00267424
eigenvalues EBANDS = -267.72079126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.04335067 eV
energy without entropy = 366.04602492 energy(sigma->0) = 366.04424209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3625946E+03 (-0.3493996E+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 = 922.95134304
-Hartree energ DENC = -2721.68163991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77229505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00451811
eigenvalues EBANDS = -630.32256996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44876432 eV
energy without entropy = 3.44424621 energy(sigma->0) = 3.44725828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9876552E+02 (-0.9843631E+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 = 922.95134304
-Hartree energ DENC = -2721.68163991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77229505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02859929
eigenvalues EBANDS = -729.11216652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.31675106 eV
energy without entropy = -95.34535035 energy(sigma->0) = -95.32628416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4420343E+01 (-0.4409013E+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 = 922.95134304
-Hartree energ DENC = -2721.68163991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77229505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02989710
eigenvalues EBANDS = -733.53380723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.73709396 eV
energy without entropy = -99.76699106 energy(sigma->0) = -99.74705966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8910378E-01 (-0.8905729E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6486165 magnetization
Broyden mixing:
rms(total) = 0.21947E+01 rms(broyden)= 0.21937E+01
rms(prec ) = 0.27012E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2721.68163991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77229505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02984030
eigenvalues EBANDS = -733.62285421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.82619774 eV
energy without entropy = -99.85603804 energy(sigma->0) = -99.83614451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8393584E+01 (-0.3050741E+01)
number of electron 50.0000026 magnetization
augmentation part 2.0828163 magnetization
Broyden mixing:
rms(total) = 0.11573E+01 rms(broyden)= 0.11569E+01
rms(prec ) = 0.12892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2822.89398661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.41977614
PAW double counting = 3078.48203196 -3016.84579339
entropy T*S EENTRO = 0.03174376
eigenvalues EBANDS = -629.21287934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43261325 eV
energy without entropy = -91.46435701 energy(sigma->0) = -91.44319450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7824851E+00 (-0.1744665E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0023930 magnetization
Broyden mixing:
rms(total) = 0.48057E+00 rms(broyden)= 0.48050E+00
rms(prec ) = 0.58590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1261 1.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2847.52458399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.39422716
PAW double counting = 4641.23175592 -4579.66981419
entropy T*S EENTRO = 0.02736325
eigenvalues EBANDS = -605.69557054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65012816 eV
energy without entropy = -90.67749141 energy(sigma->0) = -90.65924924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3693442E+00 (-0.5374153E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0260378 magnetization
Broyden mixing:
rms(total) = 0.16757E+00 rms(broyden)= 0.16755E+00
rms(prec ) = 0.22813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.2071 1.0918 1.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2862.49212444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.61399525
PAW double counting = 5344.56318739 -5283.00129413
entropy T*S EENTRO = 0.02422635
eigenvalues EBANDS = -591.57526865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28078400 eV
energy without entropy = -90.30501035 energy(sigma->0) = -90.28885945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8440076E-01 (-0.1386434E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0276315 magnetization
Broyden mixing:
rms(total) = 0.44860E-01 rms(broyden)= 0.44836E-01
rms(prec ) = 0.86800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.3140 1.1010 1.1010 1.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2878.41813279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63113746
PAW double counting = 5657.90786134 -5596.40647209
entropy T*S EENTRO = 0.02438451
eigenvalues EBANDS = -576.52165590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19638324 eV
energy without entropy = -90.22076775 energy(sigma->0) = -90.20451141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.6856639E-02 (-0.3434603E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0182049 magnetization
Broyden mixing:
rms(total) = 0.29708E-01 rms(broyden)= 0.29693E-01
rms(prec ) = 0.55297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
2.2013 2.2013 0.9151 1.1046 1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2885.82559486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93464866
PAW double counting = 5683.26486160 -5621.77189128
entropy T*S EENTRO = 0.02587971
eigenvalues EBANDS = -569.40392467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18952660 eV
energy without entropy = -90.21540631 energy(sigma->0) = -90.19815317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2669367E-02 (-0.5814986E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0197406 magnetization
Broyden mixing:
rms(total) = 0.15271E-01 rms(broyden)= 0.15266E-01
rms(prec ) = 0.35763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
2.5900 2.0929 1.0364 1.0364 1.1453 1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2887.87692807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94390672
PAW double counting = 5642.66772665 -5581.14729441
entropy T*S EENTRO = 0.02661763
eigenvalues EBANDS = -567.39271872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19219597 eV
energy without entropy = -90.21881360 energy(sigma->0) = -90.20106851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2288590E-02 (-0.4358248E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0221763 magnetization
Broyden mixing:
rms(total) = 0.99643E-02 rms(broyden)= 0.99551E-02
rms(prec ) = 0.23191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
2.6841 2.6841 0.9769 1.1540 1.1540 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2890.38330605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01451692
PAW double counting = 5637.53977017 -5576.00929420
entropy T*S EENTRO = 0.02666869
eigenvalues EBANDS = -564.96933432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19448456 eV
energy without entropy = -90.22115325 energy(sigma->0) = -90.20337412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3493567E-02 (-0.1134826E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0226078 magnetization
Broyden mixing:
rms(total) = 0.78651E-02 rms(broyden)= 0.78642E-02
rms(prec ) = 0.14861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
3.5653 2.5535 2.1229 0.9322 1.0806 1.0806 1.1248 1.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2891.81234930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01011657
PAW double counting = 5614.33237073 -5552.79380398
entropy T*S EENTRO = 0.02682710
eigenvalues EBANDS = -563.54763347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19797813 eV
energy without entropy = -90.22480523 energy(sigma->0) = -90.20692049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3312602E-02 (-0.1111413E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0213803 magnetization
Broyden mixing:
rms(total) = 0.38753E-02 rms(broyden)= 0.38728E-02
rms(prec ) = 0.76411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8107
4.8429 2.7003 2.2306 0.9482 1.0959 1.1426 1.1426 1.0968 1.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2893.22828271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04288148
PAW double counting = 5627.47095689 -5565.93361923
entropy T*S EENTRO = 0.02687580
eigenvalues EBANDS = -562.16659720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20129073 eV
energy without entropy = -90.22816653 energy(sigma->0) = -90.21024933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2606190E-02 (-0.3469959E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0207095 magnetization
Broyden mixing:
rms(total) = 0.27287E-02 rms(broyden)= 0.27271E-02
rms(prec ) = 0.45645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8277
5.3882 2.7377 2.2103 1.7014 1.1243 1.1243 1.0915 1.0915 0.9379 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2893.62358931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04448953
PAW double counting = 5627.71838638 -5566.18259589
entropy T*S EENTRO = 0.02681676
eigenvalues EBANDS = -561.77389862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20389692 eV
energy without entropy = -90.23071368 energy(sigma->0) = -90.21283584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1316186E-02 (-0.2441667E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0213722 magnetization
Broyden mixing:
rms(total) = 0.23135E-02 rms(broyden)= 0.23121E-02
rms(prec ) = 0.34625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9069
6.2125 3.0327 2.5238 1.7855 1.0813 1.0813 1.1464 1.1464 0.8991 1.0333
1.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2893.67907597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03837496
PAW double counting = 5625.70942600 -5564.17126384
entropy T*S EENTRO = 0.02678597
eigenvalues EBANDS = -561.71595447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20521310 eV
energy without entropy = -90.23199908 energy(sigma->0) = -90.21414176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6761663E-03 (-0.1188460E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0215731 magnetization
Broyden mixing:
rms(total) = 0.12558E-02 rms(broyden)= 0.12548E-02
rms(prec ) = 0.18647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8603
6.3713 3.0390 2.5230 2.1247 1.1006 1.1006 1.1265 1.1265 1.1571 0.9318
0.8613 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2893.71134045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03746092
PAW double counting = 5627.54842685 -5566.00998238
entropy T*S EENTRO = 0.02682684
eigenvalues EBANDS = -561.68377528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20588927 eV
energy without entropy = -90.23271611 energy(sigma->0) = -90.21483155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2837040E-03 (-0.7298270E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0214366 magnetization
Broyden mixing:
rms(total) = 0.14645E-02 rms(broyden)= 0.14638E-02
rms(prec ) = 0.19098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9411
6.9476 3.6559 2.6948 2.3215 1.6693 1.0815 1.0815 0.9660 0.9660 1.0457
1.0457 0.9184 0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2893.66611241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03441806
PAW double counting = 5626.51487224 -5564.97622079
entropy T*S EENTRO = 0.02683711
eigenvalues EBANDS = -561.72646141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20617297 eV
energy without entropy = -90.23301008 energy(sigma->0) = -90.21511868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1231626E-03 (-0.2791495E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0212893 magnetization
Broyden mixing:
rms(total) = 0.86859E-03 rms(broyden)= 0.86803E-03
rms(prec ) = 0.11378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.2704 3.7562 2.6910 2.3341 1.6937 1.0635 1.0635 1.0713 1.0713 0.9213
0.9757 0.9757 0.8452 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2893.67299498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03500186
PAW double counting = 5626.96026291 -5565.42190264
entropy T*S EENTRO = 0.02682592
eigenvalues EBANDS = -561.71998344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20629614 eV
energy without entropy = -90.23312206 energy(sigma->0) = -90.21523811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3030897E-04 (-0.1173378E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0213396 magnetization
Broyden mixing:
rms(total) = 0.36158E-03 rms(broyden)= 0.36105E-03
rms(prec ) = 0.50462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9120
7.5602 3.8297 2.5057 2.5057 1.5276 1.5276 0.9490 0.9490 1.1227 1.1227
1.1422 1.1422 0.9607 0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2893.66859578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03495311
PAW double counting = 5626.86450353 -5565.32623582
entropy T*S EENTRO = 0.02682426
eigenvalues EBANDS = -561.72426997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20632645 eV
energy without entropy = -90.23315071 energy(sigma->0) = -90.21526787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3754555E-04 (-0.8396492E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0212839 magnetization
Broyden mixing:
rms(total) = 0.22835E-03 rms(broyden)= 0.22778E-03
rms(prec ) = 0.31661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9310
7.8180 4.3459 2.6514 2.6514 1.7803 1.7803 1.0922 1.0922 1.0764 1.0764
0.9137 0.9137 0.9539 0.9539 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2893.66389611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03490226
PAW double counting = 5626.74992244 -5565.21190594
entropy T*S EENTRO = 0.02682401
eigenvalues EBANDS = -561.72870487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20636399 eV
energy without entropy = -90.23318800 energy(sigma->0) = -90.21530533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1229668E-04 (-0.2686519E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0213119 magnetization
Broyden mixing:
rms(total) = 0.28456E-03 rms(broyden)= 0.28451E-03
rms(prec ) = 0.36810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9118
7.8590 4.5613 2.6798 2.6798 2.1212 1.6162 0.9574 0.9574 1.0769 1.0769
1.0871 1.0871 1.0457 1.0457 0.9166 0.8659 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2893.65968422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03477500
PAW double counting = 5626.71477011 -5565.17668883
entropy T*S EENTRO = 0.02682373
eigenvalues EBANDS = -561.73286630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20637629 eV
energy without entropy = -90.23320001 energy(sigma->0) = -90.21531753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2799970E-05 (-0.6832155E-07)
number of electron 50.0000024 magnetization
augmentation part 2.0213119 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.95134304
-Hartree energ DENC = -2893.66266210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03498647
PAW double counting = 5626.81115155 -5565.27304574
entropy T*S EENTRO = 0.02682397
eigenvalues EBANDS = -561.73012748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20637909 eV
energy without entropy = -90.23320306 energy(sigma->0) = -90.21532041
--------------------------------------------------------------------------------------------------------
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 -79.8394 2 -79.7252 3 -79.5590 4 -79.5319 5 -93.1511
6 -93.1984 7 -92.9018 8 -92.9413 9 -39.7020 10 -39.7060
11 -39.7837 12 -39.7905 13 -39.3099 14 -39.3326 15 -39.8481
16 -39.7733 17 -39.8967 18 -43.2814
E-fermi : -5.8062 XC(G=0): -2.6431 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2195 2.00000
2 -23.8237 2.00000
3 -23.6120 2.00000
4 -23.2909 2.00000
5 -14.0863 2.00000
6 -13.3548 2.00000
7 -12.3961 2.00000
8 -11.3279 2.00000
9 -10.5698 2.00000
10 -9.7281 2.00000
11 -9.6738 2.00000
12 -9.3096 2.00000
13 -8.8760 2.00000
14 -8.7522 2.00000
15 -8.4145 2.00000
16 -8.0609 2.00000
17 -7.8882 2.00000
18 -7.7835 2.00000
19 -7.2161 2.00000
20 -6.9172 2.00000
21 -6.6746 2.00000
22 -6.5711 2.00000
23 -6.2987 2.00273
24 -6.0571 2.07065
25 -5.9479 1.92580
26 -0.2068 0.00000
27 0.0486 0.00000
28 0.3138 0.00000
29 0.5650 0.00000
30 0.7004 0.00000
31 1.3120 0.00000
32 1.3912 0.00000
33 1.5115 0.00000
34 1.5675 0.00000
35 1.8476 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.8241 2.00000
3 -23.6125 2.00000
4 -23.2914 2.00000
5 -14.0865 2.00000
6 -13.3553 2.00000
7 -12.3967 2.00000
8 -11.3273 2.00000
9 -10.5710 2.00000
10 -9.7271 2.00000
11 -9.6731 2.00000
12 -9.3102 2.00000
13 -8.8791 2.00000
14 -8.7529 2.00000
15 -8.4155 2.00000
16 -8.0645 2.00000
17 -7.8852 2.00000
18 -7.7813 2.00000
19 -7.2187 2.00000
20 -6.9193 2.00000
21 -6.6768 2.00000
22 -6.5711 2.00000
23 -6.2997 2.00267
24 -6.0572 2.07064
25 -5.9505 1.93437
26 -0.0955 0.00000
27 0.1672 0.00000
28 0.3199 0.00000
29 0.5379 0.00000
30 0.7757 0.00000
31 0.9604 0.00000
32 1.2231 0.00000
33 1.4000 0.00000
34 1.5907 0.00000
35 1.6930 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.8241 2.00000
3 -23.6127 2.00000
4 -23.2913 2.00000
5 -14.0860 2.00000
6 -13.3554 2.00000
7 -12.3976 2.00000
8 -11.3284 2.00000
9 -10.5661 2.00000
10 -9.7281 2.00000
11 -9.6795 2.00000
12 -9.3094 2.00000
13 -8.8734 2.00000
14 -8.7534 2.00000
15 -8.4172 2.00000
16 -8.0674 2.00000
17 -7.8857 2.00000
18 -7.7833 2.00000
19 -7.2168 2.00000
20 -6.9148 2.00000
21 -6.6771 2.00000
22 -6.5713 2.00000
23 -6.3012 2.00259
24 -6.0549 2.07081
25 -5.9462 1.91994
26 -0.1743 0.00000
27 0.0691 0.00000
28 0.5116 0.00000
29 0.5764 0.00000
30 0.6078 0.00000
31 1.0429 0.00000
32 1.3186 0.00000
33 1.3991 0.00000
34 1.5203 0.00000
35 1.7526 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.8241 2.00000
3 -23.6126 2.00000
4 -23.2913 2.00000
5 -14.0865 2.00000
6 -13.3551 2.00000
7 -12.3965 2.00000
8 -11.3284 2.00000
9 -10.5700 2.00000
10 -9.7285 2.00000
11 -9.6741 2.00000
12 -9.3102 2.00000
13 -8.8765 2.00000
14 -8.7526 2.00000
15 -8.4152 2.00000
16 -8.0615 2.00000
17 -7.8891 2.00000
18 -7.7840 2.00000
19 -7.2165 2.00000
20 -6.9182 2.00000
21 -6.6750 2.00000
22 -6.5717 2.00000
23 -6.2997 2.00267
24 -6.0575 2.07062
25 -5.9491 1.92963
26 -0.2155 0.00000
27 0.0510 0.00000
28 0.5131 0.00000
29 0.6141 0.00000
30 0.7350 0.00000
31 0.9202 0.00000
32 1.3189 0.00000
33 1.4993 0.00000
34 1.6241 0.00000
35 1.6680 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2199 2.00000
2 -23.8241 2.00000
3 -23.6126 2.00000
4 -23.2913 2.00000
5 -14.0860 2.00000
6 -13.3555 2.00000
7 -12.3978 2.00000
8 -11.3272 2.00000
9 -10.5669 2.00000
10 -9.7268 2.00000
11 -9.6783 2.00000
12 -9.3095 2.00000
13 -8.8760 2.00000
14 -8.7537 2.00000
15 -8.4174 2.00000
16 -8.0706 2.00000
17 -7.8819 2.00000
18 -7.7807 2.00000
19 -7.2187 2.00000
20 -6.9159 2.00000
21 -6.6786 2.00000
22 -6.5705 2.00000
23 -6.3018 2.00255
24 -6.0542 2.07084
25 -5.9478 1.92540
26 -0.0403 0.00000
27 0.1336 0.00000
28 0.4226 0.00000
29 0.6416 0.00000
30 0.7365 0.00000
31 0.9866 0.00000
32 1.2042 0.00000
33 1.2663 0.00000
34 1.4238 0.00000
35 1.4381 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.8240 2.00000
3 -23.6127 2.00000
4 -23.2913 2.00000
5 -14.0860 2.00000
6 -13.3554 2.00000
7 -12.3976 2.00000
8 -11.3284 2.00000
9 -10.5659 2.00000
10 -9.7282 2.00000
11 -9.6794 2.00000
12 -9.3095 2.00000
13 -8.8734 2.00000
14 -8.7532 2.00000
15 -8.4173 2.00000
16 -8.0674 2.00000
17 -7.8857 2.00000
18 -7.7833 2.00000
19 -7.2165 2.00000
20 -6.9151 2.00000
21 -6.6768 2.00000
22 -6.5711 2.00000
23 -6.3015 2.00257
24 -6.0545 2.07083
25 -5.9463 1.92023
26 -0.1885 0.00000
27 0.0811 0.00000
28 0.5213 0.00000
29 0.7280 0.00000
30 0.8152 0.00000
31 1.0292 0.00000
32 1.0785 0.00000
33 1.2800 0.00000
34 1.4195 0.00000
35 1.5621 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2199 2.00000
2 -23.8241 2.00000
3 -23.6125 2.00000
4 -23.2914 2.00000
5 -14.0865 2.00000
6 -13.3552 2.00000
7 -12.3967 2.00000
8 -11.3273 2.00000
9 -10.5709 2.00000
10 -9.7271 2.00000
11 -9.6732 2.00000
12 -9.3103 2.00000
13 -8.8791 2.00000
14 -8.7529 2.00000
15 -8.4156 2.00000
16 -8.0645 2.00000
17 -7.8851 2.00000
18 -7.7813 2.00000
19 -7.2183 2.00000
20 -6.9198 2.00000
21 -6.6767 2.00000
22 -6.5707 2.00000
23 -6.3004 2.00263
24 -6.0565 2.07070
25 -5.9503 1.93377
26 -0.1022 0.00000
27 0.1326 0.00000
28 0.4544 0.00000
29 0.5926 0.00000
30 0.8878 0.00000
31 1.0015 0.00000
32 1.0756 0.00000
33 1.2860 0.00000
34 1.5191 0.00000
35 1.6115 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2196 2.00000
2 -23.8236 2.00000
3 -23.6122 2.00000
4 -23.2910 2.00000
5 -14.0858 2.00000
6 -13.3553 2.00000
7 -12.3976 2.00000
8 -11.3267 2.00000
9 -10.5665 2.00000
10 -9.7266 2.00000
11 -9.6781 2.00000
12 -9.3093 2.00000
13 -8.8758 2.00000
14 -8.7532 2.00000
15 -8.4172 2.00000
16 -8.0702 2.00000
17 -7.8814 2.00000
18 -7.7801 2.00000
19 -7.2177 2.00000
20 -6.9158 2.00000
21 -6.6778 2.00000
22 -6.5696 2.00000
23 -6.3017 2.00256
24 -6.0530 2.07089
25 -5.9474 1.92390
26 -0.0499 0.00000
27 0.1216 0.00000
28 0.4481 0.00000
29 0.7605 0.00000
30 0.9201 0.00000
31 1.0181 0.00000
32 1.1148 0.00000
33 1.2391 0.00000
34 1.2721 0.00000
35 1.5250 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
13.703 -16.792 -0.039 -0.023 0.006 0.049 0.029 -0.007
-16.792 20.607 0.050 0.030 -0.008 -0.063 -0.037 0.010
-0.039 0.050 -10.287 0.010 -0.052 12.713 -0.014 0.070
-0.023 0.030 0.010 -10.268 0.045 -0.014 12.687 -0.060
0.006 -0.008 -0.052 0.045 -10.382 0.070 -0.060 12.840
0.049 -0.063 12.713 -0.014 0.070 -15.632 0.019 -0.094
0.029 -0.037 -0.014 12.687 -0.060 0.019 -15.596 0.081
-0.007 0.010 0.070 -0.060 12.840 -0.094 0.081 -15.802
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.140 0.082 -0.020 0.056 0.033 -0.008
0.577 0.141 0.127 0.076 -0.020 0.025 0.015 -0.004
0.140 0.127 2.290 -0.023 0.110 0.292 -0.014 0.072
0.082 0.076 -0.023 2.261 -0.092 -0.014 0.267 -0.063
-0.020 -0.020 0.110 -0.092 2.479 0.072 -0.063 0.422
0.056 0.025 0.292 -0.014 0.072 0.042 -0.005 0.020
0.033 0.015 -0.014 0.267 -0.063 -0.005 0.036 -0.017
-0.008 -0.004 0.072 -0.063 0.422 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 602.02470 1014.22998 -693.30540 -44.55498 -87.88507 -417.43188
Hartree 1272.50769 1439.29856 181.86085 -42.84631 -47.87282 -284.99973
E(xc) -203.66148 -203.06300 -204.03580 0.04491 -0.09249 -0.37529
Local -2453.52644 -3008.56862 -81.41257 91.49890 129.01183 687.50620
n-local 17.47611 16.28824 17.43134 1.20244 -1.83779 -0.46578
augment 7.07598 6.57843 7.72683 -0.43378 0.58862 0.76067
Kinetic 745.27178 723.84185 759.95469 -5.78283 8.30046 16.23006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2985929 -3.8615192 -4.2470097 -0.8716488 0.2127361 1.2242508
in kB -8.4892855 -6.1868385 -6.8044626 -1.3965360 0.3408409 1.9614669
external PRESSURE = -7.1601955 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
-----------------------------------------------------------------------------------------------
-.512E+02 0.177E+03 0.795E+02 0.536E+02 -.193E+03 -.890E+02 -.260E+01 0.159E+02 0.952E+01 -.126E-03 -.291E-03 0.997E-04
-.826E+02 -.711E+02 -.295E+02 0.734E+02 0.708E+02 0.477E+02 0.938E+01 0.703E-01 -.184E+02 0.416E-03 0.102E-03 -.566E-03
0.901E+02 0.649E+02 -.128E+03 -.934E+02 -.680E+02 0.139E+03 0.333E+01 0.309E+01 -.109E+02 -.332E-03 -.515E-03 0.860E-03
0.164E+03 -.111E+03 0.852E+02 -.201E+03 0.109E+03 -.933E+02 0.391E+02 0.252E+01 0.718E+01 -.617E-03 -.431E-03 0.509E-03
0.838E+02 0.155E+03 -.380E+01 -.861E+02 -.158E+03 0.426E+01 0.213E+01 0.315E+01 -.359E+00 -.556E-03 0.356E-03 0.787E-03
-.158E+03 0.629E+02 0.556E+02 0.162E+03 -.633E+02 -.568E+02 -.318E+01 0.833E+00 0.122E+01 0.568E-03 -.799E-03 -.284E-03
0.407E+02 -.744E+02 -.143E+03 -.399E+02 0.776E+02 0.145E+03 -.809E+00 -.326E+01 -.148E+01 -.201E-03 -.597E-03 -.105E-03
-.469E+02 -.145E+03 0.608E+02 0.464E+02 0.148E+03 -.618E+02 0.246E+00 -.218E+01 0.947E+00 0.231E-04 0.104E-02 -.434E-03
0.405E+01 0.411E+02 -.321E+02 -.376E+01 -.435E+02 0.343E+02 -.237E+00 0.234E+01 -.217E+01 -.467E-04 -.210E-04 0.108E-03
0.356E+02 0.257E+02 0.310E+02 -.377E+02 -.265E+02 -.332E+02 0.214E+01 0.814E+00 0.216E+01 -.645E-06 -.151E-05 0.557E-04
-.253E+02 0.999E+01 0.480E+02 0.262E+02 -.102E+02 -.511E+02 -.901E+00 0.963E-01 0.306E+01 0.461E-04 -.531E-04 -.674E-04
-.424E+02 0.182E+02 -.234E+02 0.448E+02 -.191E+02 0.255E+02 -.234E+01 0.810E+00 -.206E+01 0.752E-04 -.245E-04 0.273E-04
0.323E+02 -.681E+01 -.417E+02 -.340E+02 0.687E+01 0.433E+02 0.212E+01 0.478E-01 -.214E+01 0.543E-06 -.498E-04 0.122E-04
-.217E+02 -.298E+02 -.354E+02 0.239E+02 0.311E+02 0.363E+02 -.257E+01 -.149E+01 -.745E+00 -.588E-04 0.289E-04 0.900E-04
0.497E+01 -.368E+02 -.175E+02 -.639E+01 0.383E+02 0.192E+02 0.169E+01 -.146E+01 -.203E+01 -.309E-04 0.151E-03 0.114E-04
0.636E+01 -.170E+02 0.432E+02 -.747E+01 0.171E+02 -.457E+02 0.117E+01 -.185E+00 0.275E+01 -.147E-05 0.794E-04 -.498E-04
-.351E+02 -.241E+02 0.815E+01 0.378E+02 0.252E+02 -.823E+01 -.288E+01 -.105E+01 0.217E+00 -.316E-04 0.294E-04 -.404E-04
-.391E+02 -.551E+02 0.532E+02 0.421E+02 0.573E+02 -.557E+02 -.476E+01 -.318E+01 0.342E+01 -.229E-03 -.108E-03 0.161E-03
-----------------------------------------------------------------------------------------------
-.410E+02 -.169E+02 0.980E+01 -.171E-12 0.924E-13 0.114E-12 0.410E+02 0.169E+02 -.978E+01 -.110E-02 -.110E-02 0.117E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74182 2.45765 4.89154 -0.183567 -0.090047 -0.007665
5.61107 4.99895 5.02277 0.161563 -0.201898 -0.124783
2.78267 3.64006 6.37012 -0.001661 -0.003392 -0.093256
1.80244 5.97905 5.26792 1.742215 0.936000 -0.999682
3.27264 2.27858 5.61025 -0.182505 0.150300 0.106635
6.02937 3.43679 4.68328 0.070134 0.482434 -0.004167
2.41481 5.23071 6.62311 -0.087338 -0.095230 0.527169
5.67738 6.54399 4.44829 -0.220754 0.100393 -0.019223
3.38878 1.19348 6.61434 0.049249 -0.046155 0.102914
2.26911 1.89558 4.57549 0.076250 0.063291 -0.062532
6.45231 3.38529 3.26203 0.062347 -0.145856 -0.093076
7.10659 3.05204 5.62690 0.058928 -0.104552 0.013086
1.33865 5.21793 7.69812 0.400838 0.114770 -0.498167
3.67358 5.96734 6.99987 -0.316074 -0.242138 0.106816
4.81873 7.29948 5.43297 0.274247 0.121247 -0.318139
5.07253 6.63233 3.06606 0.058428 -0.036343 0.234879
7.08486 7.06027 4.35470 -0.189016 -0.036668 0.140487
2.56353 6.45566 4.76281 -1.773284 -0.966156 0.988704
-----------------------------------------------------------------------------------
total drift: 0.001680 0.007587 0.022122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2063790876 eV
energy without entropy= -90.2332030612 energy(sigma->0) = -90.21532041
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.236 2.967 0.005 4.209
3 1.232 2.980 0.004 4.216
4 1.253 2.897 0.010 4.160
5 0.670 0.955 0.310 1.935
6 0.673 0.962 0.309 1.944
7 0.671 0.942 0.288 1.901
8 0.686 0.969 0.199 1.854
9 0.153 0.001 0.000 0.153
10 0.151 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 0.148 0.001 0.000 0.149
14 0.151 0.001 0.000 0.151
15 0.149 0.001 0.000 0.149
16 0.149 0.001 0.000 0.149
17 0.149 0.001 0.000 0.149
18 0.139 0.004 0.000 0.144
--------------------------------------------------
tot 9.15 15.66 1.13 25.94
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.112
User time (sec): 160.276
System time (sec): 0.836
Elapsed time (sec): 161.219
Maximum memory used (kb): 892392.
Average memory used (kb): N/A
Minor page faults: 168783
Major page faults: 0
Voluntary context switches: 3183