iterations/neb0_image07_iter237_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 07:33:36
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 0.476 0.225 0.498- 6 1.64 5 1.64
2 0.594 0.458 0.427- 8 1.64 6 1.64
3 0.311 0.350 0.673- 7 1.64 5 1.65
4 0.351 0.554 0.501- 7 1.65 8 1.65
5 0.335 0.215 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.298 0.454- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.648- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.497 0.590 0.432- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.343 0.100 0.676- 5 1.48
10 0.224 0.199 0.486- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.717 0.285 0.562- 6 1.49
13 0.147 0.548 0.648- 7 1.49
14 0.366 0.580 0.757- 7 1.49
15 0.341 0.926 0.503- 18 0.75
16 0.470 0.635 0.293- 8 1.48
17 0.561 0.694 0.516- 8 1.48
18 0.312 0.871 0.547- 15 0.75
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)
0.475584750 0.225256850 0.497568600
0.593734650 0.458140500 0.426600770
0.310630820 0.349823810 0.673238780
0.351167580 0.553540860 0.500734790
0.335400410 0.214679870 0.582564110
0.615575880 0.297935760 0.453927060
0.291198570 0.511045080 0.648091490
0.496708740 0.590064510 0.432016990
0.342755750 0.100309230 0.675714600
0.223859230 0.199095340 0.485573640
0.659693270 0.233008140 0.328240420
0.716791130 0.285420480 0.562323450
0.147171890 0.548227100 0.647629610
0.366049290 0.579696880 0.757075420
0.340537250 0.925719210 0.503393750
0.469879680 0.635244520 0.293461570
0.561191990 0.694056970 0.516030780
0.312155000 0.871252730 0.546871930
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)
0.47558475 0.22525685 0.49756860
0.59373465 0.45814050 0.42660077
0.31063082 0.34982381 0.67323878
0.35116758 0.55354086 0.50073479
0.33540041 0.21467987 0.58256411
0.61557588 0.29793576 0.45392706
0.29119857 0.51104508 0.64809149
0.49670874 0.59006451 0.43201699
0.34275575 0.10030923 0.67571460
0.22385923 0.19909534 0.48557364
0.65969327 0.23300814 0.32824042
0.71679113 0.28542048 0.56232345
0.14717189 0.54822710 0.64762961
0.36604929 0.57969688 0.75707542
0.34053725 0.92571921 0.50339375
0.46987968 0.63524452 0.29346157
0.56119199 0.69405697 0.51603078
0.31215500 0.87125273 0.54687193
position of ions in cartesian coordinates (Angst):
4.75584750 2.25256850 4.97568600
5.93734650 4.58140500 4.26600770
3.10630820 3.49823810 6.73238780
3.51167580 5.53540860 5.00734790
3.35400410 2.14679870 5.82564110
6.15575880 2.97935760 4.53927060
2.91198570 5.11045080 6.48091490
4.96708740 5.90064510 4.32016990
3.42755750 1.00309230 6.75714600
2.23859230 1.99095340 4.85573640
6.59693270 2.33008140 3.28240420
7.16791130 2.85420480 5.62323450
1.47171890 5.48227100 6.47629610
3.66049290 5.79696880 7.57075420
3.40537250 9.25719210 5.03393750
4.69879680 6.35244520 2.93461570
5.61191990 6.94056970 5.16030780
3.12155000 8.71252730 5.46871930
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4063 (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) : 0.3719711E+03 (-0.1432798E+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 = 1100.95889878
-Hartree energ DENC = -2891.35862822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19710023
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00334436
eigenvalues EBANDS = -270.54776799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.97107643 eV
energy without entropy = 371.97442079 energy(sigma->0) = 371.97219121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3680912E+03 (-0.3562097E+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 = 1100.95889878
-Hartree energ DENC = -2891.35862822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19710023
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00889083
eigenvalues EBANDS = -638.65115991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.87991969 eV
energy without entropy = 3.87102886 energy(sigma->0) = 3.87695608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1004370E+03 (-0.1001127E+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 = 1100.95889878
-Hartree energ DENC = -2891.35862822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19710023
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01535367
eigenvalues EBANDS = -739.09464140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55709896 eV
energy without entropy = -96.57245263 energy(sigma->0) = -96.56221685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4599104E+01 (-0.4586621E+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 = 1100.95889878
-Hartree energ DENC = -2891.35862822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19710023
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01952426
eigenvalues EBANDS = -743.69791576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15620273 eV
energy without entropy = -101.17572699 energy(sigma->0) = -101.16271082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9242956E-01 (-0.9236980E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6962592 magnetization
Broyden mixing:
rms(total) = 0.22743E+01 rms(broyden)= 0.22734E+01
rms(prec ) = 0.27757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -2891.35862822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19710023
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01920221
eigenvalues EBANDS = -743.79002327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24863229 eV
energy without entropy = -101.26783450 energy(sigma->0) = -101.25503302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8647514E+01 (-0.3069555E+01)
number of electron 49.9999978 magnetization
augmentation part 2.1289857 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -2993.06071117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01900815
PAW double counting = 3165.05583737 -3103.44583686
entropy T*S EENTRO = 0.01999074
eigenvalues EBANDS = -638.78345615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60111796 eV
energy without entropy = -92.62110870 energy(sigma->0) = -92.60778154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8603923E+00 (-0.1745932E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0422256 magnetization
Broyden mixing:
rms(total) = 0.48048E+00 rms(broyden)= 0.48041E+00
rms(prec ) = 0.58389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
1.1166 1.4470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3019.76866808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20667269
PAW double counting = 4896.48909616 -4835.00838689
entropy T*S EENTRO = 0.01805637
eigenvalues EBANDS = -613.27154586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74072564 eV
energy without entropy = -91.75878201 energy(sigma->0) = -91.74674443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3748041E+00 (-0.5443524E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0624628 magnetization
Broyden mixing:
rms(total) = 0.16137E+00 rms(broyden)= 0.16136E+00
rms(prec ) = 0.22035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1949 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3035.34791707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50089731
PAW double counting = 5677.31950720 -5615.85000934
entropy T*S EENTRO = 0.01591935
eigenvalues EBANDS = -598.59836893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36592151 eV
energy without entropy = -91.38184086 energy(sigma->0) = -91.37122796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8106173E-01 (-0.1308954E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0637044 magnetization
Broyden mixing:
rms(total) = 0.42003E-01 rms(broyden)= 0.41982E-01
rms(prec ) = 0.84860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
2.4319 1.0947 1.0947 1.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3051.08377982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49942025
PAW double counting = 5980.45440365 -5919.04052077
entropy T*S EENTRO = 0.01538177
eigenvalues EBANDS = -583.72381483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28485978 eV
energy without entropy = -91.30024155 energy(sigma->0) = -91.28998703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8787843E-02 (-0.4008005E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0540210 magnetization
Broyden mixing:
rms(total) = 0.28672E-01 rms(broyden)= 0.28661E-01
rms(prec ) = 0.52236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
2.4888 2.4888 0.9598 1.1625 1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3060.67671851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87192265
PAW double counting = 5993.38331395 -5931.98132361
entropy T*S EENTRO = 0.01586645
eigenvalues EBANDS = -574.48318283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27607193 eV
energy without entropy = -91.29193838 energy(sigma->0) = -91.28136075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4437438E-02 (-0.1166927E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0608028 magnetization
Broyden mixing:
rms(total) = 0.14346E-01 rms(broyden)= 0.14337E-01
rms(prec ) = 0.29785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6318
2.7589 1.8757 1.8514 0.9691 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3062.33260849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79682282
PAW double counting = 5914.51700607 -5853.06966074
entropy T*S EENTRO = 0.01610776
eigenvalues EBANDS = -572.80222677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28050937 eV
energy without entropy = -91.29661713 energy(sigma->0) = -91.28587863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2973923E-02 (-0.2586968E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0596992 magnetization
Broyden mixing:
rms(total) = 0.85528E-02 rms(broyden)= 0.85520E-02
rms(prec ) = 0.17997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8075
3.7344 2.5619 2.0628 1.1476 1.1476 0.9694 1.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3065.29797670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90241657
PAW double counting = 5937.40128084 -5875.95539091
entropy T*S EENTRO = 0.01593426
eigenvalues EBANDS = -569.94379734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28348330 eV
energy without entropy = -91.29941756 energy(sigma->0) = -91.28879472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3824037E-02 (-0.1460263E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0589812 magnetization
Broyden mixing:
rms(total) = 0.54522E-02 rms(broyden)= 0.54505E-02
rms(prec ) = 0.97253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
3.7312 2.4353 2.1426 0.9368 1.1328 1.1328 1.1641 1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3066.93367321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90667293
PAW double counting = 5929.14279542 -5867.69167428
entropy T*S EENTRO = 0.01594063
eigenvalues EBANDS = -568.32141879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28730733 eV
energy without entropy = -91.30324797 energy(sigma->0) = -91.29262088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3149888E-02 (-0.9367083E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0597440 magnetization
Broyden mixing:
rms(total) = 0.48746E-02 rms(broyden)= 0.48724E-02
rms(prec ) = 0.75076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
5.1270 2.4959 2.4269 1.1263 1.1263 0.8952 1.2603 1.1457 1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3067.27683919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90471635
PAW double counting = 5932.70472642 -5871.25477458
entropy T*S EENTRO = 0.01629013
eigenvalues EBANDS = -567.97862631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29045722 eV
energy without entropy = -91.30674735 energy(sigma->0) = -91.29588726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1579803E-02 (-0.4178176E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0585839 magnetization
Broyden mixing:
rms(total) = 0.38920E-02 rms(broyden)= 0.38907E-02
rms(prec ) = 0.55223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
5.8191 2.7377 2.1830 1.9768 1.1360 1.1360 0.9478 0.9478 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3067.70922531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91611099
PAW double counting = 5938.79647892 -5877.35032878
entropy T*S EENTRO = 0.01624648
eigenvalues EBANDS = -567.55536930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29203702 eV
energy without entropy = -91.30828351 energy(sigma->0) = -91.29745252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8707038E-03 (-0.1739286E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0585346 magnetization
Broyden mixing:
rms(total) = 0.15762E-02 rms(broyden)= 0.15748E-02
rms(prec ) = 0.26497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
6.8258 3.1504 2.5434 1.9563 1.1767 1.1767 1.2109 1.0126 0.9379 0.9887
0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3067.67169495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90894232
PAW double counting = 5936.22557574 -5874.77855811
entropy T*S EENTRO = 0.01615018
eigenvalues EBANDS = -567.58737288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29290773 eV
energy without entropy = -91.30905791 energy(sigma->0) = -91.29829112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8980390E-03 (-0.1776124E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0589132 magnetization
Broyden mixing:
rms(total) = 0.17854E-02 rms(broyden)= 0.17844E-02
rms(prec ) = 0.23206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9903
7.0827 3.4552 2.5596 2.1400 1.5645 0.9795 0.9795 1.1480 1.1480 0.9547
0.9547 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3067.61502109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90527554
PAW double counting = 5935.16956608 -5873.72121250
entropy T*S EENTRO = 0.01606860
eigenvalues EBANDS = -567.64253237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29380577 eV
energy without entropy = -91.30987437 energy(sigma->0) = -91.29916197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2116544E-03 (-0.2549271E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0588051 magnetization
Broyden mixing:
rms(total) = 0.89284E-03 rms(broyden)= 0.89275E-03
rms(prec ) = 0.11401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0270
7.2897 3.8601 2.6099 2.4290 1.7335 1.0634 1.0634 1.1370 1.1370 1.0989
1.0989 0.9444 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3067.60462114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90422108
PAW double counting = 5934.20492704 -5872.75644630
entropy T*S EENTRO = 0.01612218
eigenvalues EBANDS = -567.65227025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29401742 eV
energy without entropy = -91.31013960 energy(sigma->0) = -91.29939148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.1312609E-03 (-0.3274588E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0587305 magnetization
Broyden mixing:
rms(total) = 0.39708E-03 rms(broyden)= 0.39601E-03
rms(prec ) = 0.51921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0128
7.5481 4.3107 2.5608 2.5608 1.9020 1.0608 1.0608 1.1455 1.1455 1.2107
0.9607 0.9607 0.8632 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3067.58352126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90341795
PAW double counting = 5934.09338286 -5872.64470160
entropy T*S EENTRO = 0.01614892
eigenvalues EBANDS = -567.67292552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29414868 eV
energy without entropy = -91.31029760 energy(sigma->0) = -91.29953166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2869814E-04 (-0.2581091E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0587184 magnetization
Broyden mixing:
rms(total) = 0.31636E-03 rms(broyden)= 0.31632E-03
rms(prec ) = 0.41195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
7.6963 4.5352 2.6963 2.5390 1.9469 1.0744 1.0744 1.1540 1.1540 1.1175
0.9937 0.9937 0.8915 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3067.58301749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90369711
PAW double counting = 5934.42090225 -5872.97231254
entropy T*S EENTRO = 0.01614013
eigenvalues EBANDS = -567.67363682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29417738 eV
energy without entropy = -91.31031751 energy(sigma->0) = -91.29955742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1529264E-04 (-0.1573841E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0587038 magnetization
Broyden mixing:
rms(total) = 0.15817E-03 rms(broyden)= 0.15805E-03
rms(prec ) = 0.21122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0407
7.8620 4.8114 2.7435 2.7435 2.0103 2.0103 1.0832 1.0832 1.1496 1.1496
1.1194 1.1194 0.9237 0.9237 0.9593 0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3067.58621712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90395351
PAW double counting = 5934.41524611 -5872.96673109
entropy T*S EENTRO = 0.01613265
eigenvalues EBANDS = -567.67062672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29419267 eV
energy without entropy = -91.31032532 energy(sigma->0) = -91.29957022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1243844E-04 (-0.1976828E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0587206 magnetization
Broyden mixing:
rms(total) = 0.92344E-04 rms(broyden)= 0.92182E-04
rms(prec ) = 0.12013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0109
7.9709 4.8848 2.9275 2.6066 2.3813 1.7961 1.1150 1.1150 1.0704 1.0704
1.1401 1.1401 1.0776 1.0776 1.0184 0.9281 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3067.58660562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90396926
PAW double counting = 5934.39143062 -5872.94301587
entropy T*S EENTRO = 0.01612467
eigenvalues EBANDS = -567.67015814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29420511 eV
energy without entropy = -91.31032978 energy(sigma->0) = -91.29958000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7949425E-06 (-0.3131614E-07)
number of electron 49.9999979 magnetization
augmentation part 2.0587206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.95889878
-Hartree energ DENC = -3067.58794311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90405912
PAW double counting = 5934.48831697 -5873.03992425
entropy T*S EENTRO = 0.01612495
eigenvalues EBANDS = -567.66888956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29420591 eV
energy without entropy = -91.31033086 energy(sigma->0) = -91.29958089
--------------------------------------------------------------------------------------------------------
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 -79.7493 2 -79.7416 3 -79.6997 4 -79.7290 5 -93.1199
6 -93.1501 7 -93.1320 8 -93.1508 9 -39.6928 10 -39.6574
11 -39.6743 12 -39.6640 13 -39.7044 14 -39.6768 15 -40.5548
16 -39.7432 17 -39.7045 18 -40.5408
E-fermi : -5.7275 XC(G=0): -2.5778 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3610 2.00000
2 -23.8315 2.00000
3 -23.8071 2.00000
4 -23.2710 2.00000
5 -14.2746 2.00000
6 -13.0821 2.00000
7 -13.0316 2.00000
8 -11.0702 2.00000
9 -10.3553 2.00000
10 -9.6406 2.00000
11 -9.3495 2.00000
12 -9.3414 2.00000
13 -9.1941 2.00000
14 -9.0276 2.00000
15 -8.7376 2.00000
16 -8.6650 2.00000
17 -8.1370 2.00000
18 -7.6369 2.00000
19 -7.5512 2.00000
20 -7.2404 2.00000
21 -7.0510 2.00000
22 -6.8854 2.00000
23 -6.2549 2.00123
24 -6.1387 2.01329
25 -5.8851 1.97386
26 0.1806 0.00000
27 0.3617 0.00000
28 0.5327 0.00000
29 0.6043 0.00000
30 0.7640 0.00000
31 1.1763 0.00000
32 1.3903 0.00000
33 1.5118 0.00000
34 1.5630 0.00000
35 1.7861 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3614 2.00000
2 -23.8320 2.00000
3 -23.8074 2.00000
4 -23.2716 2.00000
5 -14.2748 2.00000
6 -13.0825 2.00000
7 -13.0321 2.00000
8 -11.0707 2.00000
9 -10.3539 2.00000
10 -9.6420 2.00000
11 -9.3493 2.00000
12 -9.3422 2.00000
13 -9.1964 2.00000
14 -9.0278 2.00000
15 -8.7367 2.00000
16 -8.6661 2.00000
17 -8.1371 2.00000
18 -7.6383 2.00000
19 -7.5525 2.00000
20 -7.2407 2.00000
21 -7.0519 2.00000
22 -6.8860 2.00000
23 -6.2552 2.00122
24 -6.1372 2.01363
25 -5.8908 1.98813
26 0.3076 0.00000
27 0.3330 0.00000
28 0.5020 0.00000
29 0.7397 0.00000
30 0.8100 0.00000
31 0.9388 0.00000
32 1.3205 0.00000
33 1.4804 0.00000
34 1.5307 0.00000
35 1.7622 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3614 2.00000
2 -23.8319 2.00000
3 -23.8076 2.00000
4 -23.2716 2.00000
5 -14.2742 2.00000
6 -13.0849 2.00000
7 -13.0322 2.00000
8 -11.0700 2.00000
9 -10.2829 2.00000
10 -9.7254 2.00000
11 -9.4974 2.00000
12 -9.3298 2.00000
13 -9.1947 2.00000
14 -8.8561 2.00000
15 -8.7368 2.00000
16 -8.6604 2.00000
17 -8.1559 2.00000
18 -7.6372 2.00000
19 -7.5509 2.00000
20 -7.2362 2.00000
21 -7.0622 2.00000
22 -6.8964 2.00000
23 -6.2518 2.00132
24 -6.1386 2.01330
25 -5.8875 1.98004
26 0.2516 0.00000
27 0.3099 0.00000
28 0.5165 0.00000
29 0.5984 0.00000
30 0.9695 0.00000
31 0.9730 0.00000
32 1.3749 0.00000
33 1.5842 0.00000
34 1.6866 0.00000
35 1.8387 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3613 2.00000
2 -23.8320 2.00000
3 -23.8075 2.00000
4 -23.2716 2.00000
5 -14.2748 2.00000
6 -13.0824 2.00000
7 -13.0320 2.00000
8 -11.0708 2.00000
9 -10.3553 2.00000
10 -9.6411 2.00000
11 -9.3500 2.00000
12 -9.3420 2.00000
13 -9.1945 2.00000
14 -9.0286 2.00000
15 -8.7384 2.00000
16 -8.6648 2.00000
17 -8.1378 2.00000
18 -7.6378 2.00000
19 -7.5518 2.00000
20 -7.2410 2.00000
21 -7.0502 2.00000
22 -6.8862 2.00000
23 -6.2570 2.00117
24 -6.1386 2.01331
25 -5.8871 1.97894
26 0.2408 0.00000
27 0.4742 0.00000
28 0.5115 0.00000
29 0.7171 0.00000
30 0.7288 0.00000
31 0.7966 0.00000
32 1.3499 0.00000
33 1.4703 0.00000
34 1.7034 0.00000
35 1.7655 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3613 2.00000
2 -23.8320 2.00000
3 -23.8075 2.00000
4 -23.2716 2.00000
5 -14.2742 2.00000
6 -13.0849 2.00000
7 -13.0322 2.00000
8 -11.0699 2.00000
9 -10.2811 2.00000
10 -9.7257 2.00000
11 -9.4978 2.00000
12 -9.3305 2.00000
13 -9.1964 2.00000
14 -8.8553 2.00000
15 -8.7356 2.00000
16 -8.6611 2.00000
17 -8.1555 2.00000
18 -7.6375 2.00000
19 -7.5512 2.00000
20 -7.2358 2.00000
21 -7.0627 2.00000
22 -6.8961 2.00000
23 -6.2515 2.00133
24 -6.1367 2.01374
25 -5.8924 1.99202
26 0.3334 0.00000
27 0.3500 0.00000
28 0.5097 0.00000
29 0.6303 0.00000
30 0.9460 0.00000
31 1.0501 0.00000
32 1.3926 0.00000
33 1.4362 0.00000
34 1.5366 0.00000
35 1.6687 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3614 2.00000
2 -23.8318 2.00000
3 -23.8075 2.00000
4 -23.2716 2.00000
5 -14.2742 2.00000
6 -13.0849 2.00000
7 -13.0322 2.00000
8 -11.0699 2.00000
9 -10.2826 2.00000
10 -9.7254 2.00000
11 -9.4976 2.00000
12 -9.3298 2.00000
13 -9.1950 2.00000
14 -8.8560 2.00000
15 -8.7369 2.00000
16 -8.6599 2.00000
17 -8.1563 2.00000
18 -7.6371 2.00000
19 -7.5510 2.00000
20 -7.2360 2.00000
21 -7.0611 2.00000
22 -6.8962 2.00000
23 -6.2533 2.00128
24 -6.1378 2.01350
25 -5.8886 1.98290
26 0.2320 0.00000
27 0.3546 0.00000
28 0.5696 0.00000
29 0.6737 0.00000
30 0.9396 0.00000
31 1.0925 0.00000
32 1.2804 0.00000
33 1.4585 0.00000
34 1.4982 0.00000
35 1.7528 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3614 2.00000
2 -23.8319 2.00000
3 -23.8074 2.00000
4 -23.2715 2.00000
5 -14.2749 2.00000
6 -13.0824 2.00000
7 -13.0321 2.00000
8 -11.0707 2.00000
9 -10.3536 2.00000
10 -9.6421 2.00000
11 -9.3494 2.00000
12 -9.3424 2.00000
13 -9.1962 2.00000
14 -9.0283 2.00000
15 -8.7367 2.00000
16 -8.6655 2.00000
17 -8.1376 2.00000
18 -7.6381 2.00000
19 -7.5524 2.00000
20 -7.2405 2.00000
21 -7.0508 2.00000
22 -6.8859 2.00000
23 -6.2567 2.00118
24 -6.1363 2.01385
25 -5.8922 1.99157
26 0.2847 0.00000
27 0.4127 0.00000
28 0.5072 0.00000
29 0.7664 0.00000
30 0.9161 0.00000
31 0.9663 0.00000
32 1.1581 0.00000
33 1.4253 0.00000
34 1.6243 0.00000
35 1.7041 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3609 2.00000
2 -23.8316 2.00000
3 -23.8071 2.00000
4 -23.2712 2.00000
5 -14.2740 2.00000
6 -13.0847 2.00000
7 -13.0320 2.00000
8 -11.0695 2.00000
9 -10.2806 2.00000
10 -9.7254 2.00000
11 -9.4977 2.00000
12 -9.3301 2.00000
13 -9.1963 2.00000
14 -8.8549 2.00000
15 -8.7352 2.00000
16 -8.6602 2.00000
17 -8.1556 2.00000
18 -7.6367 2.00000
19 -7.5508 2.00000
20 -7.2347 2.00000
21 -7.0611 2.00000
22 -6.8954 2.00000
23 -6.2525 2.00130
24 -6.1351 2.01412
25 -5.8931 1.99378
26 0.2733 0.00000
27 0.3941 0.00000
28 0.5423 0.00000
29 0.6489 0.00000
30 1.0864 0.00000
31 1.2063 0.00000
32 1.3616 0.00000
33 1.4485 0.00000
34 1.5259 0.00000
35 1.7121 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
13.692 -16.777 -0.030 -0.020 -0.001 0.038 0.026 0.001
-16.777 20.587 0.038 0.026 0.001 -0.048 -0.033 -0.001
-0.030 0.038 -10.253 0.013 -0.040 12.667 -0.018 0.053
-0.020 0.026 0.013 -10.260 0.062 -0.018 12.675 -0.082
-0.001 0.001 -0.040 0.062 -10.365 0.053 -0.082 12.816
0.038 -0.048 12.667 -0.018 0.053 -15.567 0.024 -0.072
0.026 -0.033 -0.018 12.675 -0.082 0.024 -15.578 0.110
0.001 -0.001 0.053 -0.082 12.816 -0.072 0.110 -15.768
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.107 0.067 0.003 0.043 0.027 0.001
0.581 0.140 0.098 0.066 0.002 0.019 0.012 0.000
0.107 0.098 2.257 -0.030 0.079 0.272 -0.019 0.054
0.067 0.066 -0.030 2.292 -0.122 -0.019 0.285 -0.084
0.003 0.002 0.079 -0.122 2.490 0.054 -0.084 0.426
0.043 0.019 0.272 -0.019 0.054 0.037 -0.006 0.015
0.027 0.012 -0.019 0.285 -0.084 -0.006 0.041 -0.024
0.001 0.000 0.054 -0.084 0.426 0.015 -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 320.73321 1174.48901 -394.26540 -81.46793 -147.01789 -682.08350
Hartree 977.23644 1639.91854 450.43118 -58.92270 -93.32827 -444.06402
E(xc) -204.57246 -204.13987 -204.96246 0.02151 -0.18260 -0.60895
Local -1873.36130 -3374.54968 -646.92884 140.82120 232.65760 1102.96152
n-local 14.82516 14.92049 15.74874 -0.61979 0.61302 1.05293
augment 7.45095 6.97110 7.92591 0.07550 0.16723 0.69605
Kinetic 747.45436 733.25570 761.84111 0.09867 7.16593 21.80144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7005945 -1.6016477 -2.6767075 0.0064537 0.0750254 -0.2445290
in kB -4.3268313 -2.5661236 -4.2885601 0.0103399 0.1202041 -0.3917787
external PRESSURE = -3.7271717 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
-----------------------------------------------------------------------------------------------
-.376E+02 0.177E+03 0.573E+02 0.372E+02 -.189E+03 -.656E+02 0.276E+00 0.123E+02 0.843E+01 0.731E-04 -.959E-04 -.391E-04
-.183E+03 -.644E+02 0.983E+02 0.197E+03 0.697E+02 -.105E+03 -.148E+02 -.531E+01 0.637E+01 0.732E-04 0.702E-04 -.112E-03
0.957E+02 0.518E+02 -.204E+03 -.963E+02 -.572E+02 0.226E+03 0.562E+00 0.537E+01 -.224E+02 -.221E-03 0.100E-03 0.159E-04
0.129E+03 -.127E+03 0.827E+02 -.146E+03 0.128E+03 -.981E+02 0.165E+02 -.155E+01 0.153E+02 0.348E-04 0.160E-03 0.529E-04
0.103E+03 0.147E+03 -.204E+02 -.105E+03 -.150E+03 0.207E+02 0.270E+01 0.271E+01 -.325E+00 -.521E-04 -.286E-03 -.970E-04
-.166E+03 0.879E+02 0.383E+02 0.169E+03 -.896E+02 -.387E+02 -.295E+01 0.168E+01 0.353E+00 -.240E-05 0.350E-03 -.951E-04
0.103E+03 -.107E+03 -.125E+03 -.104E+03 0.109E+03 0.127E+03 0.819E+00 -.201E+01 -.187E+01 -.382E-04 0.368E-03 -.883E-05
-.545E+02 -.159E+03 0.815E+02 0.550E+02 0.162E+03 -.821E+02 -.644E+00 -.316E+01 0.656E+00 0.109E-03 -.225E-03 0.252E-05
0.650E+01 0.400E+02 -.332E+02 -.630E+01 -.426E+02 0.353E+02 -.152E+00 0.254E+01 -.205E+01 -.172E-04 -.426E-04 0.549E-05
0.437E+02 0.198E+02 0.277E+02 -.461E+02 -.201E+02 -.298E+02 0.239E+01 0.334E+00 0.207E+01 -.170E-05 -.933E-05 0.162E-04
-.271E+02 0.259E+02 0.417E+02 0.282E+02 -.273E+02 -.445E+02 -.944E+00 0.142E+01 0.274E+01 -.203E-05 0.133E-04 -.756E-05
-.440E+02 0.125E+02 -.283E+02 0.461E+02 -.128E+02 0.306E+02 -.216E+01 0.250E+00 -.231E+01 -.842E-05 0.237E-04 -.971E-05
0.494E+02 -.191E+02 -.116E+02 -.525E+02 0.199E+02 0.116E+02 0.309E+01 -.812E+00 0.199E-01 0.267E-04 0.872E-06 0.286E-04
-.107E+02 -.288E+02 -.463E+02 0.123E+02 0.303E+02 0.486E+02 -.158E+01 -.144E+01 -.233E+01 -.182E-04 0.288E-04 0.148E-04
-.448E+00 -.826E+01 0.156E+02 0.232E+01 0.118E+02 -.185E+02 -.190E+01 -.362E+01 0.290E+01 -.224E-05 -.381E-04 0.414E-04
0.274E+01 -.258E+02 0.489E+02 -.333E+01 0.268E+02 -.520E+02 0.593E+00 -.976E+00 0.302E+01 0.160E-04 0.152E-05 0.547E-05
-.282E+02 -.412E+02 -.165E+02 0.297E+02 0.435E+02 0.183E+02 -.137E+01 -.224E+01 -.182E+01 -.382E-04 -.137E-04 -.200E-04
0.164E+02 0.976E+01 -.127E+02 -.183E+02 -.134E+02 0.155E+02 0.190E+01 0.363E+01 -.291E+01 0.376E-04 0.364E-04 -.809E-05
-----------------------------------------------------------------------------------------------
-.237E+01 -.906E+01 -.580E+01 -.103E-12 0.711E-13 0.568E-13 0.234E+01 0.906E+01 0.583E+01 -.305E-04 0.442E-03 -.214E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75585 2.25257 4.97569 -0.118182 -0.094053 0.105973
5.93735 4.58140 4.26601 0.002384 0.041213 -0.018277
3.10631 3.49824 6.73239 -0.036804 -0.014452 -0.037783
3.51168 5.53541 5.00735 0.045310 0.009451 -0.031378
3.35400 2.14680 5.82564 0.018544 0.063152 0.003098
6.15576 2.97936 4.53927 0.051830 -0.001381 -0.027531
2.91199 5.11045 6.48091 -0.071420 0.144544 0.124048
4.96709 5.90065 4.32017 -0.128021 -0.008644 0.040346
3.42756 1.00309 6.75715 0.052218 -0.024236 0.103355
2.23859 1.99095 4.85574 -0.011269 -0.030387 -0.067424
6.59693 2.33008 3.28240 0.070202 -0.002801 -0.059886
7.16791 2.85420 5.62323 -0.010367 -0.060724 0.018880
1.47172 5.48227 6.47630 0.010784 -0.075874 0.021460
3.66049 5.79697 7.57075 -0.007418 0.054238 -0.026646
3.40537 9.25719 5.03394 -0.022807 -0.122443 -0.006639
4.69880 6.35245 2.93462 0.007235 0.046892 -0.042607
5.61192 6.94057 5.16031 0.130781 0.055009 -0.024888
3.12155 8.71253 5.46872 0.017001 0.020496 -0.074100
-----------------------------------------------------------------------------------
total drift: -0.029465 0.003080 0.023241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2942059059 eV
energy without entropy= -91.3103308586 energy(sigma->0) = -91.29958089
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.234 2.980 0.005 4.220
3 1.239 2.968 0.006 4.213
4 1.239 2.965 0.006 4.210
5 0.674 0.959 0.307 1.940
6 0.672 0.958 0.312 1.942
7 0.675 0.961 0.305 1.940
8 0.674 0.959 0.306 1.939
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
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): 160.768
User time (sec): 159.904
System time (sec): 0.864
Elapsed time (sec): 160.998
Maximum memory used (kb): 884744.
Average memory used (kb): N/A
Minor page faults: 180316
Major page faults: 0
Voluntary context switches: 3633