iterations/neb0_image07_iter198_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 05:43:52
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 0.232 0.496- 6 1.64 5 1.65
2 0.599 0.463 0.422- 8 1.64 6 1.65
3 0.307 0.349 0.678- 7 1.64 5 1.65
4 0.352 0.547 0.503- 8 1.64 7 1.66
5 0.333 0.218 0.581- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.616 0.302 0.452- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.291 0.510 0.653- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.495 0.590 0.435- 17 1.49 16 1.49 4 1.64 2 1.64
9 0.345 0.098 0.668- 5 1.48
10 0.221 0.208 0.483- 5 1.49
11 0.662 0.235 0.326- 6 1.49
12 0.713 0.288 0.563- 6 1.49
13 0.147 0.550 0.651- 7 1.49
14 0.368 0.580 0.760- 7 1.49
15 0.344 0.915 0.502- 18 0.76
16 0.470 0.638 0.296- 8 1.49
17 0.558 0.693 0.523- 8 1.49
18 0.314 0.857 0.539- 15 0.76
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)
0.473923570 0.232199700 0.495811620
0.598537710 0.462621260 0.422388630
0.306703260 0.348972300 0.678206360
0.352367120 0.546691260 0.503246540
0.333378890 0.217872780 0.581086110
0.615538390 0.301611130 0.451541700
0.290652510 0.510226350 0.653186010
0.495415720 0.590083690 0.435129950
0.344697690 0.098209350 0.667922130
0.221477440 0.208181980 0.482616680
0.661530000 0.235163230 0.326477420
0.713476820 0.287843230 0.562694730
0.147449910 0.550240450 0.651147660
0.368194550 0.580323690 0.759547750
0.344323790 0.914896690 0.501577250
0.469730110 0.638153230 0.296040230
0.558402020 0.692686880 0.523466670
0.314286430 0.856540640 0.538970370
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)
0.47392357 0.23219970 0.49581162
0.59853771 0.46262126 0.42238863
0.30670326 0.34897230 0.67820636
0.35236712 0.54669126 0.50324654
0.33337889 0.21787278 0.58108611
0.61553839 0.30161113 0.45154170
0.29065251 0.51022635 0.65318601
0.49541572 0.59008369 0.43512995
0.34469769 0.09820935 0.66792213
0.22147744 0.20818198 0.48261668
0.66153000 0.23516323 0.32647742
0.71347682 0.28784323 0.56269473
0.14744991 0.55024045 0.65114766
0.36819455 0.58032369 0.75954775
0.34432379 0.91489669 0.50157725
0.46973011 0.63815323 0.29604023
0.55840202 0.69268688 0.52346667
0.31428643 0.85654064 0.53897037
position of ions in cartesian coordinates (Angst):
4.73923570 2.32199700 4.95811620
5.98537710 4.62621260 4.22388630
3.06703260 3.48972300 6.78206360
3.52367120 5.46691260 5.03246540
3.33378890 2.17872780 5.81086110
6.15538390 3.01611130 4.51541700
2.90652510 5.10226350 6.53186010
4.95415720 5.90083690 4.35129950
3.44697690 0.98209350 6.67922130
2.21477440 2.08181980 4.82616680
6.61530000 2.35163230 3.26477420
7.13476820 2.87843230 5.62694730
1.47449910 5.50240450 6.51147660
3.68194550 5.80323690 7.59547750
3.44323790 9.14896690 5.01577250
4.69730110 6.38153230 2.96040230
5.58402020 6.92686880 5.23466670
3.14286430 8.56540640 5.38970370
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3706788E+03 (-0.1431949E+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 = 1097.02908283
-Hartree energ DENC = -2889.34070729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11618063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00106751
eigenvalues EBANDS = -269.84950447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.67880218 eV
energy without entropy = 370.67986969 energy(sigma->0) = 370.67915802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3671930E+03 (-0.3549253E+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 = 1097.02908283
-Hartree energ DENC = -2889.34070729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11618063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01033975
eigenvalues EBANDS = -637.05387496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48583895 eV
energy without entropy = 3.47549920 energy(sigma->0) = 3.48239237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9997738E+02 (-0.9967876E+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 = 1097.02908283
-Hartree energ DENC = -2889.34070729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11618063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01478153
eigenvalues EBANDS = -737.03569570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.49154001 eV
energy without entropy = -96.50632154 energy(sigma->0) = -96.49646718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4555483E+01 (-0.4543004E+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 = 1097.02908283
-Hartree energ DENC = -2889.34070729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11618063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01777147
eigenvalues EBANDS = -741.59416869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04702306 eV
energy without entropy = -101.06479452 energy(sigma->0) = -101.05294688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9161810E-01 (-0.9156693E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6909223 magnetization
Broyden mixing:
rms(total) = 0.22577E+01 rms(broyden)= 0.22568E+01
rms(prec ) = 0.27596E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -2889.34070729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11618063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01747163
eigenvalues EBANDS = -741.68548695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13864115 eV
energy without entropy = -101.15611278 energy(sigma->0) = -101.14446503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8583383E+01 (-0.3074434E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1220529 magnetization
Broyden mixing:
rms(total) = 0.11816E+01 rms(broyden)= 0.11812E+01
rms(prec ) = 0.13131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -2990.62921880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91004055
PAW double counting = 3142.85165705 -3081.22298663
entropy T*S EENTRO = 0.01692876
eigenvalues EBANDS = -637.14591265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55525768 eV
energy without entropy = -92.57218644 energy(sigma->0) = -92.56090060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8382120E+00 (-0.1726140E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0366945 magnetization
Broyden mixing:
rms(total) = 0.47896E+00 rms(broyden)= 0.47889E+00
rms(prec ) = 0.58245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1166 1.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3016.73647211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05270364
PAW double counting = 4833.40200847 -4771.88952719
entropy T*S EENTRO = 0.01487558
eigenvalues EBANDS = -612.22486811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71704570 eV
energy without entropy = -91.73192128 energy(sigma->0) = -91.72200423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3704143E+00 (-0.5358107E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0566979 magnetization
Broyden mixing:
rms(total) = 0.16208E+00 rms(broyden)= 0.16207E+00
rms(prec ) = 0.22108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1959 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3032.19773577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33541911
PAW double counting = 5593.90514974 -5532.40003721
entropy T*S EENTRO = 0.01334636
eigenvalues EBANDS = -597.66700761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34663135 eV
energy without entropy = -91.35997772 energy(sigma->0) = -91.35108014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8122041E-01 (-0.1289105E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0581484 magnetization
Broyden mixing:
rms(total) = 0.41904E-01 rms(broyden)= 0.41883E-01
rms(prec ) = 0.84597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
2.4429 1.0946 1.0946 1.6690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3047.96105451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33412184
PAW double counting = 5890.69369721 -5829.24331624
entropy T*S EENTRO = 0.01298287
eigenvalues EBANDS = -582.76607615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26541095 eV
energy without entropy = -91.27839381 energy(sigma->0) = -91.26973857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8640088E-02 (-0.4176959E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0481599 magnetization
Broyden mixing:
rms(total) = 0.29183E-01 rms(broyden)= 0.29172E-01
rms(prec ) = 0.52330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
2.4919 2.4919 0.9542 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3057.64316710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71240944
PAW double counting = 5904.14081036 -5842.70357710
entropy T*S EENTRO = 0.01316898
eigenvalues EBANDS = -573.44064948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25677086 eV
energy without entropy = -91.26993984 energy(sigma->0) = -91.26116052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4371863E-02 (-0.1169115E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0547593 magnetization
Broyden mixing:
rms(total) = 0.14204E-01 rms(broyden)= 0.14197E-01
rms(prec ) = 0.29568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6309
2.7506 1.8773 1.8773 0.9586 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3059.12633493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62863102
PAW double counting = 5822.71990260 -5761.23792325
entropy T*S EENTRO = 0.01324427
eigenvalues EBANDS = -571.92289645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26114272 eV
energy without entropy = -91.27438699 energy(sigma->0) = -91.26555748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2902391E-02 (-0.2491864E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0545758 magnetization
Broyden mixing:
rms(total) = 0.94887E-02 rms(broyden)= 0.94880E-02
rms(prec ) = 0.18626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7890
3.6433 2.5278 2.0953 1.1493 1.1493 0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3061.93131236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72743872
PAW double counting = 5844.57499676 -5783.09159804
entropy T*S EENTRO = 0.01311889
eigenvalues EBANDS = -569.22092311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26404511 eV
energy without entropy = -91.27716400 energy(sigma->0) = -91.26841808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3760136E-02 (-0.1543606E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0532166 magnetization
Broyden mixing:
rms(total) = 0.51903E-02 rms(broyden)= 0.51879E-02
rms(prec ) = 0.96007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7469
3.7016 2.2982 2.2982 0.9393 1.1602 1.1602 1.2089 1.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3063.69983136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74280927
PAW double counting = 5840.71603499 -5779.22951905
entropy T*S EENTRO = 0.01311154
eigenvalues EBANDS = -567.47464467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26780525 eV
energy without entropy = -91.28091679 energy(sigma->0) = -91.27217576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.3270917E-02 (-0.9569144E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0539639 magnetization
Broyden mixing:
rms(total) = 0.48276E-02 rms(broyden)= 0.48255E-02
rms(prec ) = 0.73835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8482
5.0852 2.4663 2.4663 0.9037 1.0654 1.2113 1.2113 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3064.07899748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73940443
PAW double counting = 5843.60655080 -5782.12083052
entropy T*S EENTRO = 0.01330177
eigenvalues EBANDS = -567.09473919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27107617 eV
energy without entropy = -91.28437793 energy(sigma->0) = -91.27551009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1360794E-02 (-0.4043117E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0526556 magnetization
Broyden mixing:
rms(total) = 0.36830E-02 rms(broyden)= 0.36816E-02
rms(prec ) = 0.52831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8608
5.7646 2.7365 2.0665 2.0433 1.1316 1.1316 0.9367 0.9367 0.9301 0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3064.47946679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75155596
PAW double counting = 5849.93012205 -5788.44792399
entropy T*S EENTRO = 0.01326121
eigenvalues EBANDS = -566.70421944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27243696 eV
energy without entropy = -91.28569817 energy(sigma->0) = -91.27685736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9719931E-03 (-0.1929883E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0528025 magnetization
Broyden mixing:
rms(total) = 0.14719E-02 rms(broyden)= 0.14705E-02
rms(prec ) = 0.25261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9705
6.7039 3.0726 2.5043 1.9783 1.1735 1.1735 1.1846 0.9553 0.9553 0.9872
0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3064.41055937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74185641
PAW double counting = 5845.77160728 -5784.28812295
entropy T*S EENTRO = 0.01322272
eigenvalues EBANDS = -566.76564708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27340895 eV
energy without entropy = -91.28663168 energy(sigma->0) = -91.27781653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8503125E-03 (-0.1212812E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0532320 magnetization
Broyden mixing:
rms(total) = 0.14491E-02 rms(broyden)= 0.14484E-02
rms(prec ) = 0.19628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9950
7.1253 3.4175 2.5500 2.1547 1.5276 1.0064 1.0064 1.1468 1.1468 0.9729
0.9729 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3064.37601813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73893745
PAW double counting = 5844.37402300 -5782.88928569
entropy T*S EENTRO = 0.01320322
eigenvalues EBANDS = -566.79935315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27425927 eV
energy without entropy = -91.28746249 energy(sigma->0) = -91.27866034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2755476E-03 (-0.2783003E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0531234 magnetization
Broyden mixing:
rms(total) = 0.62094E-03 rms(broyden)= 0.62076E-03
rms(prec ) = 0.82868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0366
7.2443 3.9477 2.6027 2.6027 1.7750 1.0396 1.0396 1.1566 1.1566 1.0799
1.0799 0.9239 0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3064.35868984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73794965
PAW double counting = 5844.11577040 -5782.63117757
entropy T*S EENTRO = 0.01323330
eigenvalues EBANDS = -566.81585478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27453481 eV
energy without entropy = -91.28776811 energy(sigma->0) = -91.27894591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.1261193E-03 (-0.3275263E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0530245 magnetization
Broyden mixing:
rms(total) = 0.68422E-03 rms(broyden)= 0.68364E-03
rms(prec ) = 0.87364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
7.4922 4.3742 2.6138 2.4476 1.9014 1.0486 1.0486 1.1492 1.1492 1.0458
1.0458 0.9745 0.8404 0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3064.34458521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73742181
PAW double counting = 5844.08366330 -5782.59896165
entropy T*S EENTRO = 0.01324580
eigenvalues EBANDS = -566.82967901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27466093 eV
energy without entropy = -91.28790673 energy(sigma->0) = -91.27907620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1328293E-04 (-0.2291572E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0530132 magnetization
Broyden mixing:
rms(total) = 0.35835E-03 rms(broyden)= 0.35830E-03
rms(prec ) = 0.46938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
7.7082 4.5103 2.6785 2.4795 1.9503 1.1400 1.1400 1.1581 1.1581 1.0950
1.0950 1.0221 1.0221 0.9439 0.8469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3064.35103925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73800564
PAW double counting = 5844.37379844 -5782.88919656
entropy T*S EENTRO = 0.01323388
eigenvalues EBANDS = -566.82371039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27467422 eV
energy without entropy = -91.28790809 energy(sigma->0) = -91.27908551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2437528E-04 (-0.7856141E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0530115 magnetization
Broyden mixing:
rms(total) = 0.24022E-03 rms(broyden)= 0.23968E-03
rms(prec ) = 0.31378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0042
7.8802 4.6930 2.6975 2.6975 1.9155 1.9155 1.1021 1.1021 1.1441 1.1441
1.0434 1.0434 0.9517 0.9517 0.8928 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3064.35098152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73814110
PAW double counting = 5844.41566653 -5782.93116157
entropy T*S EENTRO = 0.01322359
eigenvalues EBANDS = -566.82382074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27469859 eV
energy without entropy = -91.28792218 energy(sigma->0) = -91.27910645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1094185E-04 (-0.1604369E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0530152 magnetization
Broyden mixing:
rms(total) = 0.16964E-03 rms(broyden)= 0.16962E-03
rms(prec ) = 0.21559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
7.9847 4.9690 3.0259 2.6482 2.1613 1.9165 1.1068 1.1068 1.0016 1.0016
1.1391 1.1391 1.0187 1.0187 0.9371 0.9371 0.8396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3064.35162542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73814288
PAW double counting = 5844.61871558 -5783.13434075
entropy T*S EENTRO = 0.01322823
eigenvalues EBANDS = -566.82306408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27470953 eV
energy without entropy = -91.28793776 energy(sigma->0) = -91.27911894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1553745E-05 (-0.5818612E-07)
number of electron 49.9999981 magnetization
augmentation part 2.0530152 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.02908283
-Hartree energ DENC = -3064.35271930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73820261
PAW double counting = 5844.68769148 -5783.20333949
entropy T*S EENTRO = 0.01323021
eigenvalues EBANDS = -566.82201062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27471109 eV
energy without entropy = -91.28794130 energy(sigma->0) = -91.27912116
--------------------------------------------------------------------------------------------------------
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 -79.7114 2 -79.6559 3 -79.7513 4 -79.7435 5 -93.1955
6 -93.1200 7 -93.2257 8 -93.1198 9 -39.7428 10 -39.6593
11 -39.6480 12 -39.5931 13 -39.8090 14 -39.7952 15 -40.5466
16 -39.6441 17 -39.6209 18 -40.5377
E-fermi : -5.6797 XC(G=0): -2.5814 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3434 2.00000
2 -23.8174 2.00000
3 -23.7585 2.00000
4 -23.2485 2.00000
5 -14.2113 2.00000
6 -13.0725 2.00000
7 -12.9743 2.00000
8 -11.0298 2.00000
9 -10.3584 2.00000
10 -9.6264 2.00000
11 -9.3724 2.00000
12 -9.2802 2.00000
13 -9.1934 2.00000
14 -9.0208 2.00000
15 -8.7278 2.00000
16 -8.6380 2.00000
17 -8.1074 2.00000
18 -7.6775 2.00000
19 -7.5307 2.00000
20 -7.2157 2.00000
21 -7.0246 2.00000
22 -6.8942 2.00000
23 -6.2844 2.00016
24 -6.1490 2.00447
25 -5.8421 1.98617
26 0.1817 0.00000
27 0.3489 0.00000
28 0.5528 0.00000
29 0.5809 0.00000
30 0.6985 0.00000
31 1.1459 0.00000
32 1.3735 0.00000
33 1.5298 0.00000
34 1.5352 0.00000
35 1.7578 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3438 2.00000
2 -23.8180 2.00000
3 -23.7589 2.00000
4 -23.2490 2.00000
5 -14.2115 2.00000
6 -13.0730 2.00000
7 -12.9747 2.00000
8 -11.0303 2.00000
9 -10.3571 2.00000
10 -9.6278 2.00000
11 -9.3722 2.00000
12 -9.2809 2.00000
13 -9.1959 2.00000
14 -9.0209 2.00000
15 -8.7268 2.00000
16 -8.6391 2.00000
17 -8.1077 2.00000
18 -7.6788 2.00000
19 -7.5319 2.00000
20 -7.2158 2.00000
21 -7.0256 2.00000
22 -6.8949 2.00000
23 -6.2838 2.00017
24 -6.1501 2.00437
25 -5.8464 1.99635
26 0.2979 0.00000
27 0.3283 0.00000
28 0.5075 0.00000
29 0.7019 0.00000
30 0.7804 0.00000
31 0.9309 0.00000
32 1.2694 0.00000
33 1.5026 0.00000
34 1.5320 0.00000
35 1.7200 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3437 2.00000
2 -23.8179 2.00000
3 -23.7591 2.00000
4 -23.2490 2.00000
5 -14.2109 2.00000
6 -13.0745 2.00000
7 -12.9759 2.00000
8 -11.0298 2.00000
9 -10.2855 2.00000
10 -9.6963 2.00000
11 -9.4890 2.00000
12 -9.3418 2.00000
13 -9.2007 2.00000
14 -8.8098 2.00000
15 -8.7207 2.00000
16 -8.6301 2.00000
17 -8.1449 2.00000
18 -7.6776 2.00000
19 -7.5297 2.00000
20 -7.2110 2.00000
21 -7.0397 2.00000
22 -6.9000 2.00000
23 -6.2804 2.00018
24 -6.1485 2.00451
25 -5.8449 1.99292
26 0.2378 0.00000
27 0.2807 0.00000
28 0.5245 0.00000
29 0.5515 0.00000
30 0.9468 0.00000
31 1.0079 0.00000
32 1.3383 0.00000
33 1.5747 0.00000
34 1.7089 0.00000
35 1.7991 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3437 2.00000
2 -23.8180 2.00000
3 -23.7589 2.00000
4 -23.2491 2.00000
5 -14.2115 2.00000
6 -13.0729 2.00000
7 -12.9746 2.00000
8 -11.0304 2.00000
9 -10.3584 2.00000
10 -9.6270 2.00000
11 -9.3729 2.00000
12 -9.2807 2.00000
13 -9.1941 2.00000
14 -9.0215 2.00000
15 -8.7285 2.00000
16 -8.6377 2.00000
17 -8.1082 2.00000
18 -7.6784 2.00000
19 -7.5315 2.00000
20 -7.2166 2.00000
21 -7.0237 2.00000
22 -6.8950 2.00000
23 -6.2868 2.00015
24 -6.1490 2.00447
25 -5.8438 1.99025
26 0.2292 0.00000
27 0.4484 0.00000
28 0.5058 0.00000
29 0.7072 0.00000
30 0.7157 0.00000
31 0.7876 0.00000
32 1.3334 0.00000
33 1.4294 0.00000
34 1.7036 0.00000
35 1.7434 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3437 2.00000
2 -23.8180 2.00000
3 -23.7589 2.00000
4 -23.2490 2.00000
5 -14.2108 2.00000
6 -13.0747 2.00000
7 -12.9758 2.00000
8 -11.0297 2.00000
9 -10.2838 2.00000
10 -9.6966 2.00000
11 -9.4895 2.00000
12 -9.3419 2.00000
13 -9.2027 2.00000
14 -8.8089 2.00000
15 -8.7196 2.00000
16 -8.6307 2.00000
17 -8.1446 2.00000
18 -7.6778 2.00000
19 -7.5300 2.00000
20 -7.2103 2.00000
21 -7.0402 2.00000
22 -6.8997 2.00000
23 -6.2791 2.00019
24 -6.1493 2.00445
25 -5.8485 2.00109
26 0.2788 0.00000
27 0.3312 0.00000
28 0.5127 0.00000
29 0.6444 0.00000
30 0.9381 0.00000
31 1.0428 0.00000
32 1.4053 0.00000
33 1.4213 0.00000
34 1.5066 0.00000
35 1.6391 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3438 2.00000
2 -23.8178 2.00000
3 -23.7590 2.00000
4 -23.2490 2.00000
5 -14.2108 2.00000
6 -13.0745 2.00000
7 -12.9759 2.00000
8 -11.0297 2.00000
9 -10.2852 2.00000
10 -9.6963 2.00000
11 -9.4892 2.00000
12 -9.3417 2.00000
13 -9.2010 2.00000
14 -8.8097 2.00000
15 -8.7208 2.00000
16 -8.6295 2.00000
17 -8.1453 2.00000
18 -7.6776 2.00000
19 -7.5298 2.00000
20 -7.2110 2.00000
21 -7.0384 2.00000
22 -6.8998 2.00000
23 -6.2820 2.00018
24 -6.1479 2.00457
25 -5.8458 1.99486
26 0.1890 0.00000
27 0.3360 0.00000
28 0.5699 0.00000
29 0.6651 0.00000
30 0.9223 0.00000
31 1.1181 0.00000
32 1.2653 0.00000
33 1.4279 0.00000
34 1.4986 0.00000
35 1.7223 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3437 2.00000
2 -23.8179 2.00000
3 -23.7588 2.00000
4 -23.2491 2.00000
5 -14.2116 2.00000
6 -13.0730 2.00000
7 -12.9746 2.00000
8 -11.0303 2.00000
9 -10.3568 2.00000
10 -9.6280 2.00000
11 -9.3723 2.00000
12 -9.2809 2.00000
13 -9.1960 2.00000
14 -9.0212 2.00000
15 -8.7266 2.00000
16 -8.6384 2.00000
17 -8.1082 2.00000
18 -7.6785 2.00000
19 -7.5319 2.00000
20 -7.2157 2.00000
21 -7.0242 2.00000
22 -6.8949 2.00000
23 -6.2853 2.00016
24 -6.1493 2.00444
25 -5.8477 1.99918
26 0.2641 0.00000
27 0.4190 0.00000
28 0.4893 0.00000
29 0.7241 0.00000
30 0.9277 0.00000
31 0.9583 0.00000
32 1.1791 0.00000
33 1.3411 0.00000
34 1.6259 0.00000
35 1.6869 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3433 2.00000
2 -23.8176 2.00000
3 -23.7586 2.00000
4 -23.2486 2.00000
5 -14.2107 2.00000
6 -13.0744 2.00000
7 -12.9756 2.00000
8 -11.0293 2.00000
9 -10.2833 2.00000
10 -9.6963 2.00000
11 -9.4894 2.00000
12 -9.3415 2.00000
13 -9.2028 2.00000
14 -8.8084 2.00000
15 -8.7193 2.00000
16 -8.6298 2.00000
17 -8.1448 2.00000
18 -7.6772 2.00000
19 -7.5296 2.00000
20 -7.2095 2.00000
21 -7.0383 2.00000
22 -6.8990 2.00000
23 -6.2801 2.00018
24 -6.1479 2.00457
25 -5.8489 2.00197
26 0.2126 0.00000
27 0.3770 0.00000
28 0.5476 0.00000
29 0.6735 0.00000
30 1.0768 0.00000
31 1.1909 0.00000
32 1.3787 0.00000
33 1.4316 0.00000
34 1.5110 0.00000
35 1.6582 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
13.687 -16.770 -0.027 -0.019 -0.002 0.034 0.024 0.003
-16.770 20.579 0.035 0.025 0.003 -0.044 -0.031 -0.003
-0.027 0.035 -10.245 0.013 -0.040 12.655 -0.018 0.054
-0.019 0.025 0.013 -10.253 0.062 -0.018 12.665 -0.083
-0.002 0.003 -0.040 0.062 -10.358 0.054 -0.083 12.806
0.034 -0.044 12.655 -0.018 0.054 -15.551 0.024 -0.072
0.024 -0.031 -0.018 12.665 -0.083 0.024 -15.565 0.112
0.003 -0.003 0.054 -0.083 12.806 -0.072 0.112 -15.754
total augmentation occupancy for first ion, spin component: 1
3.018 0.578 0.096 0.064 0.009 0.038 0.026 0.003
0.578 0.139 0.088 0.063 0.006 0.017 0.012 0.001
0.096 0.088 2.251 -0.032 0.080 0.269 -0.019 0.055
0.064 0.063 -0.032 2.288 -0.118 -0.019 0.284 -0.084
0.009 0.006 0.080 -0.118 2.486 0.055 -0.084 0.426
0.038 0.017 0.269 -0.019 0.055 0.036 -0.006 0.016
0.026 0.012 -0.019 0.284 -0.084 -0.006 0.041 -0.024
0.003 0.001 0.055 -0.084 0.426 0.016 -0.024 0.081
------------------------ 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 332.68676 1131.65640 -367.31619 -66.48812 -135.35209 -696.09782
Hartree 986.09612 1606.62757 471.62675 -50.49435 -89.08398 -451.88091
E(xc) -204.35213 -203.95743 -204.72531 0.05651 -0.16942 -0.62887
Local -1893.40272 -3299.03984 -695.05301 118.67734 217.85291 1124.27712
n-local 14.83004 14.95343 15.41285 -0.99535 0.80669 0.96361
augment 7.39536 6.96994 7.90870 0.07991 0.09442 0.75286
Kinetic 745.97245 733.23860 760.47868 -0.85892 5.74512 22.76253
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2410712 -2.0182838 -4.1344833 -0.0229852 -0.1063504 0.1485233
in kB -5.1927707 -3.2336485 -6.6241755 -0.0368263 -0.1703922 0.2379607
external PRESSURE = -5.0168649 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.175E+03 0.583E+02 0.342E+02 -.186E+03 -.662E+02 0.640E+00 0.111E+02 0.801E+01 0.115E-03 -.127E-03 -.122E-03
-.187E+03 -.680E+02 0.104E+03 0.204E+03 0.745E+02 -.112E+03 -.168E+02 -.656E+01 0.821E+01 0.690E-04 0.101E-03 -.153E-03
0.974E+02 0.590E+02 -.209E+03 -.989E+02 -.658E+02 0.232E+03 0.156E+01 0.659E+01 -.230E+02 -.151E-03 0.108E-03 -.326E-03
0.129E+03 -.120E+03 0.813E+02 -.145E+03 0.119E+03 -.961E+02 0.163E+02 0.133E+01 0.150E+02 -.440E-04 0.170E-03 -.176E-03
0.101E+03 0.149E+03 -.164E+02 -.104E+03 -.151E+03 0.163E+02 0.270E+01 0.286E+01 -.709E-01 -.606E-04 -.179E-03 -.772E-04
-.163E+03 0.907E+02 0.394E+02 0.166E+03 -.922E+02 -.393E+02 -.303E+01 0.155E+01 -.124E+00 0.832E-04 0.292E-03 -.122E-03
0.997E+02 -.112E+03 -.126E+03 -.101E+03 0.114E+03 0.128E+03 0.100E+01 -.156E+01 -.221E+01 0.538E-04 0.269E-03 -.177E-03
-.503E+02 -.162E+03 0.768E+02 0.510E+02 0.165E+03 -.773E+02 -.470E+00 -.283E+01 0.266E+00 0.913E-05 -.193E-03 0.952E-06
0.559E+01 0.412E+02 -.308E+02 -.537E+01 -.437E+02 0.327E+02 -.258E+00 0.262E+01 -.188E+01 -.482E-05 -.646E-04 -.350E-05
0.437E+02 0.191E+02 0.284E+02 -.459E+02 -.194E+02 -.304E+02 0.235E+01 0.193E+00 0.208E+01 -.826E-05 -.137E-04 -.121E-04
-.271E+02 0.263E+02 0.409E+02 0.280E+02 -.277E+02 -.436E+02 -.979E+00 0.142E+01 0.268E+01 0.117E-04 0.521E-05 -.191E-04
-.435E+02 0.131E+02 -.291E+02 0.456E+02 -.134E+02 0.315E+02 -.208E+01 0.275E+00 -.237E+01 0.897E-05 0.189E-04 -.139E-04
0.490E+02 -.201E+02 -.114E+02 -.521E+02 0.209E+02 0.114E+02 0.308E+01 -.869E+00 0.611E-01 0.812E-05 0.229E-04 0.635E-05
-.115E+02 -.290E+02 -.457E+02 0.131E+02 0.305E+02 0.479E+02 -.165E+01 -.147E+01 -.227E+01 0.469E-05 0.559E-04 0.200E-04
-.130E+01 -.120E+02 0.137E+02 0.322E+01 0.156E+02 -.161E+02 -.199E+01 -.384E+01 0.247E+01 0.139E-04 -.220E-04 0.235E-04
0.302E+01 -.267E+02 0.482E+02 -.360E+01 0.277E+02 -.510E+02 0.525E+00 -.992E+00 0.295E+01 0.250E-04 0.663E-05 -.359E-05
-.275E+02 -.411E+02 -.181E+02 0.289E+02 0.432E+02 0.198E+02 -.132E+01 -.215E+01 -.187E+01 -.273E-04 0.583E-06 -.246E-04
0.170E+02 0.726E+01 -.104E+02 -.189E+02 -.110E+02 0.128E+02 0.199E+01 0.384E+01 -.247E+01 0.381E-04 0.202E-04 0.238E-05
-----------------------------------------------------------------------------------------------
-.159E+01 -.115E+02 -.546E+01 -.284E-13 -.162E-12 0.746E-13 0.159E+01 0.115E+02 0.545E+01 0.145E-03 0.472E-03 -.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73924 2.32200 4.95812 -0.278587 -0.052795 0.140251
5.98538 4.62621 4.22389 -0.137236 -0.092671 0.052116
3.06703 3.48972 6.78206 0.036727 -0.251193 -0.005900
3.52367 5.46691 5.03247 -0.230421 -0.007644 0.307552
3.33379 2.17873 5.81086 0.170310 0.077420 -0.167392
6.15538 3.01611 4.51542 0.076214 0.038670 0.012296
2.90653 5.10226 6.53186 0.118600 0.250046 -0.336494
4.95416 5.90084 4.35130 0.241533 0.147065 -0.194894
3.44698 0.98209 6.67922 -0.041780 0.063826 0.055197
2.21477 2.08182 4.82617 0.073225 -0.067043 0.054235
6.61530 2.35163 3.26477 -0.009817 0.028806 0.053115
7.13477 2.87843 5.62695 0.041195 -0.067395 -0.004297
1.47450 5.50240 6.51148 0.014370 -0.051779 0.047599
3.68195 5.80324 7.59548 -0.045850 0.015134 -0.031363
3.44324 9.14897 5.01577 -0.061786 -0.170054 0.054388
4.69730 6.38153 2.96040 -0.050701 0.042855 0.188199
5.58402 6.92687 5.23467 0.037363 -0.015053 -0.116969
3.14286 8.56541 5.38970 0.046641 0.111807 -0.107638
-----------------------------------------------------------------------------------
total drift: -0.006724 -0.002907 -0.008485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2747110866 eV
energy without entropy= -91.2879412974 energy(sigma->0) = -91.27912116
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.979 0.004 4.216
2 1.237 2.972 0.005 4.214
3 1.240 2.965 0.006 4.211
4 1.239 2.963 0.005 4.207
5 0.673 0.948 0.299 1.919
6 0.671 0.954 0.309 1.934
7 0.675 0.956 0.299 1.930
8 0.674 0.955 0.305 1.934
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.156 0.001 0.000 0.157
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.039
User time (sec): 159.071
System time (sec): 0.968
Elapsed time (sec): 160.206
Maximum memory used (kb): 893312.
Average memory used (kb): N/A
Minor page faults: 159746
Major page faults: 0
Voluntary context switches: 4156