./iterations/neb0_image06_iter52_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:53:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.221 0.482- 6 1.64 5 1.65
2 0.538 0.468 0.405- 6 1.63 8 1.63
3 0.333 0.359 0.670- 7 1.63 5 1.65
4 0.366 0.593 0.556- 7 1.65 8 1.70
5 0.332 0.227 0.571- 9 1.47 10 1.49 1 1.65 3 1.65
6 0.594 0.320 0.442- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.295 0.517 0.684- 14 1.50 13 1.51 3 1.63 4 1.65
8 0.498 0.620 0.452- 17 1.49 16 1.52 2 1.63 4 1.70
9 0.330 0.111 0.662- 5 1.47
10 0.214 0.234 0.480- 5 1.49
11 0.659 0.260 0.324- 6 1.48
12 0.691 0.334 0.554- 6 1.49
13 0.145 0.537 0.682- 7 1.51
14 0.348 0.571 0.814- 7 1.50
15 0.366 0.787 0.424-
16 0.505 0.683 0.314- 8 1.52
17 0.599 0.688 0.537- 8 1.49
18 0.328 0.741 0.477-
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)
0.470199340 0.220817900 0.482320590
0.538016930 0.468096790 0.405037360
0.332995350 0.359423610 0.670370340
0.365929110 0.593100610 0.555678260
0.331510940 0.227182350 0.571097080
0.594208310 0.319996000 0.442484110
0.294626130 0.517406740 0.683756910
0.498406790 0.619692570 0.451738120
0.329624990 0.111287810 0.662263980
0.213627030 0.233638840 0.479696780
0.658740240 0.259552560 0.324196180
0.691422970 0.334472090 0.554455980
0.144856020 0.536912670 0.682083460
0.348033400 0.571291830 0.813561670
0.366357880 0.786751370 0.423973710
0.504971380 0.683124550 0.314103590
0.598562070 0.688380080 0.537327220
0.327997230 0.741389610 0.476912630
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)
0.47019934 0.22081790 0.48232059
0.53801693 0.46809679 0.40503736
0.33299535 0.35942361 0.67037034
0.36592911 0.59310061 0.55567826
0.33151094 0.22718235 0.57109708
0.59420831 0.31999600 0.44248411
0.29462613 0.51740674 0.68375691
0.49840679 0.61969257 0.45173812
0.32962499 0.11128781 0.66226398
0.21362703 0.23363884 0.47969678
0.65874024 0.25955256 0.32419618
0.69142297 0.33447209 0.55445598
0.14485602 0.53691267 0.68208346
0.34803340 0.57129183 0.81356167
0.36635788 0.78675137 0.42397371
0.50497138 0.68312455 0.31410359
0.59856207 0.68838008 0.53732722
0.32799723 0.74138961 0.47691263
position of ions in cartesian coordinates (Angst):
4.70199340 2.20817900 4.82320590
5.38016930 4.68096790 4.05037360
3.32995350 3.59423610 6.70370340
3.65929110 5.93100610 5.55678260
3.31510940 2.27182350 5.71097080
5.94208310 3.19996000 4.42484110
2.94626130 5.17406740 6.83756910
4.98406790 6.19692570 4.51738120
3.29624990 1.11287810 6.62263980
2.13627030 2.33638840 4.79696780
6.58740240 2.59552560 3.24196180
6.91422970 3.34472090 5.54455980
1.44856020 5.36912670 6.82083460
3.48033400 5.71291830 8.13561670
3.66357880 7.86751370 4.23973710
5.04971380 6.83124550 3.14103590
5.98562070 6.88380080 5.37327220
3.27997230 7.41389610 4.76912630
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
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) : 0.3754338E+03 (-0.1430963E+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 = 1153.94512415
-Hartree energ DENC = -2944.24041005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61314636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00067232
eigenvalues EBANDS = -267.60825096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.43375518 eV
energy without entropy = 375.43442750 energy(sigma->0) = 375.43397929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3707036E+03 (-0.3574600E+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 = 1153.94512415
-Hartree energ DENC = -2944.24041005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61314636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00173120
eigenvalues EBANDS = -638.31420525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.73020440 eV
energy without entropy = 4.72847320 energy(sigma->0) = 4.72962733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1002939E+03 (-0.9996572E+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 = 1153.94512415
-Hartree energ DENC = -2944.24041005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61314636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01902026
eigenvalues EBANDS = -738.62542743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56372872 eV
energy without entropy = -95.58274898 energy(sigma->0) = -95.57006881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4427585E+01 (-0.4416774E+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 = 1153.94512415
-Hartree energ DENC = -2944.24041005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61314636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02194584
eigenvalues EBANDS = -743.05593810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99131381 eV
energy without entropy = -100.01325965 energy(sigma->0) = -99.99862909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9053349E-01 (-0.9049841E-01)
number of electron 50.0000051 magnetization
augmentation part 2.7012018 magnetization
Broyden mixing:
rms(total) = 0.22582E+01 rms(broyden)= 0.22574E+01
rms(prec ) = 0.27605E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -2944.24041005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61314636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02151390
eigenvalues EBANDS = -743.14603966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08184730 eV
energy without entropy = -100.10336120 energy(sigma->0) = -100.08901860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8594273E+01 (-0.3067930E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1334496 magnetization
Broyden mixing:
rms(total) = 0.11727E+01 rms(broyden)= 0.11723E+01
rms(prec ) = 0.13044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3046.69671455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.31017127
PAW double counting = 3142.15861994 -3080.53598583
entropy T*S EENTRO = 0.02427305
eigenvalues EBANDS = -637.32821387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.48757465 eV
energy without entropy = -91.51184770 energy(sigma->0) = -91.49566566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8320510E+00 (-0.1704042E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0448485 magnetization
Broyden mixing:
rms(total) = 0.48020E+00 rms(broyden)= 0.48013E+00
rms(prec ) = 0.58506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.1178 1.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3073.58312529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41991955
PAW double counting = 4819.75020150 -4758.24685198
entropy T*S EENTRO = 0.02770563
eigenvalues EBANDS = -611.60364843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65552367 eV
energy without entropy = -90.68322930 energy(sigma->0) = -90.66475888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3801202E+00 (-0.5279196E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0644695 magnetization
Broyden mixing:
rms(total) = 0.16452E+00 rms(broyden)= 0.16450E+00
rms(prec ) = 0.22639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.1773 1.1093 1.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3089.57962862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67720254
PAW double counting = 5568.24429368 -5506.74352779
entropy T*S EENTRO = 0.02827464
eigenvalues EBANDS = -596.48229324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27540345 eV
energy without entropy = -90.30367809 energy(sigma->0) = -90.28482833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9015668E-01 (-0.1251989E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0667066 magnetization
Broyden mixing:
rms(total) = 0.42734E-01 rms(broyden)= 0.42716E-01
rms(prec ) = 0.87576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
2.3889 1.0927 1.0927 1.5338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3105.96015261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66790269
PAW double counting = 5863.27931806 -5801.82973396
entropy T*S EENTRO = 0.02712877
eigenvalues EBANDS = -580.94998507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18524677 eV
energy without entropy = -90.21237554 energy(sigma->0) = -90.19428969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9567585E-02 (-0.4034143E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0574175 magnetization
Broyden mixing:
rms(total) = 0.31404E-01 rms(broyden)= 0.31390E-01
rms(prec ) = 0.57235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
2.3224 2.3224 0.9613 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3114.85797614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02170216
PAW double counting = 5883.51456572 -5822.07796523
entropy T*S EENTRO = 0.02743898
eigenvalues EBANDS = -572.38372003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17567918 eV
energy without entropy = -90.20311817 energy(sigma->0) = -90.18482551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.5048235E-02 (-0.1694489E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0671405 magnetization
Broyden mixing:
rms(total) = 0.21830E-01 rms(broyden)= 0.21811E-01
rms(prec ) = 0.38267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
2.5285 2.3388 0.9708 0.9708 1.1276 1.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3116.72576683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95278429
PAW double counting = 5795.52263133 -5734.04007018
entropy T*S EENTRO = 0.02985358
eigenvalues EBANDS = -570.50043495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18072742 eV
energy without entropy = -90.21058100 energy(sigma->0) = -90.19067861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.3093019E-03 (-0.4725919E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0638969 magnetization
Broyden mixing:
rms(total) = 0.15430E-01 rms(broyden)= 0.15428E-01
rms(prec ) = 0.27512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
2.7314 2.7314 1.2077 1.2077 0.9697 1.0045 1.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3119.26995409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05269625
PAW double counting = 5818.75129303 -5757.27564985
entropy T*S EENTRO = 0.02966114
eigenvalues EBANDS = -568.04935856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18103672 eV
energy without entropy = -90.21069786 energy(sigma->0) = -90.19092377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3917825E-02 (-0.4458907E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0623673 magnetization
Broyden mixing:
rms(total) = 0.10943E-01 rms(broyden)= 0.10932E-01
rms(prec ) = 0.17720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
3.2549 2.3188 2.3188 1.1413 1.1413 0.9444 0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3120.77749448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05296644
PAW double counting = 5803.45909732 -5741.97054966
entropy T*S EENTRO = 0.02943354
eigenvalues EBANDS = -566.55868304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18495455 eV
energy without entropy = -90.21438808 energy(sigma->0) = -90.19476572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2617898E-02 (-0.1188685E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0610304 magnetization
Broyden mixing:
rms(total) = 0.81315E-02 rms(broyden)= 0.81302E-02
rms(prec ) = 0.12137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
4.3308 2.6471 2.1209 1.1502 1.1502 1.0518 0.9564 0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3122.42455413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11101314
PAW double counting = 5825.44249359 -5763.95644049
entropy T*S EENTRO = 0.02980672
eigenvalues EBANDS = -564.97016663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18757244 eV
energy without entropy = -90.21737917 energy(sigma->0) = -90.19750802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2531544E-02 (-0.7709773E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0602953 magnetization
Broyden mixing:
rms(total) = 0.36399E-02 rms(broyden)= 0.36349E-02
rms(prec ) = 0.60132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7938
5.3118 2.7124 2.1088 1.6078 0.9569 0.9569 1.1163 1.1163 1.0254 1.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3122.86467094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10496638
PAW double counting = 5819.08871065 -5757.60439664
entropy T*S EENTRO = 0.03024025
eigenvalues EBANDS = -564.52522905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19010399 eV
energy without entropy = -90.22034424 energy(sigma->0) = -90.20018407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2214382E-02 (-0.5117151E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0615472 magnetization
Broyden mixing:
rms(total) = 0.31155E-02 rms(broyden)= 0.31128E-02
rms(prec ) = 0.44222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8153
5.9327 2.7477 2.4136 1.6794 1.0174 1.0174 1.0658 1.0658 0.9237 1.0526
1.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3122.90593332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09709649
PAW double counting = 5817.56757705 -5756.08197204
entropy T*S EENTRO = 0.03039023
eigenvalues EBANDS = -564.47975212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19231837 eV
energy without entropy = -90.22270860 energy(sigma->0) = -90.20244845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7300913E-03 (-0.6614916E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0611874 magnetization
Broyden mixing:
rms(total) = 0.21396E-02 rms(broyden)= 0.21394E-02
rms(prec ) = 0.29395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8836
6.5413 2.8433 2.3071 2.3071 1.0608 1.0608 1.2155 1.2155 1.0816 1.0816
0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3123.02585515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10088058
PAW double counting = 5818.39141393 -5756.90718603
entropy T*S EENTRO = 0.03028263
eigenvalues EBANDS = -564.36285977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19304846 eV
energy without entropy = -90.22333109 energy(sigma->0) = -90.20314267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.6651595E-03 (-0.1198988E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0613386 magnetization
Broyden mixing:
rms(total) = 0.77521E-03 rms(broyden)= 0.77335E-03
rms(prec ) = 0.11310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
7.1551 3.6137 2.6491 2.0406 1.0703 1.0703 1.2906 0.9522 0.9522 1.1138
1.1138 1.0609 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3122.91766214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09383565
PAW double counting = 5817.10475935 -5755.61968414
entropy T*S EENTRO = 0.03019447
eigenvalues EBANDS = -564.46543215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19371362 eV
energy without entropy = -90.22390809 energy(sigma->0) = -90.20377844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1511307E-03 (-0.1133027E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0613084 magnetization
Broyden mixing:
rms(total) = 0.61758E-03 rms(broyden)= 0.61749E-03
rms(prec ) = 0.81719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9583
7.5219 3.8475 2.6418 2.2324 1.5994 1.0708 1.0708 1.2142 1.2142 1.0877
1.0877 0.9475 0.9403 0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3122.93419281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09442794
PAW double counting = 5817.81102777 -5756.32630331
entropy T*S EENTRO = 0.03022731
eigenvalues EBANDS = -564.44932699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19386475 eV
energy without entropy = -90.22409206 energy(sigma->0) = -90.20394052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.9991042E-04 (-0.1245128E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0612760 magnetization
Broyden mixing:
rms(total) = 0.31780E-03 rms(broyden)= 0.31753E-03
rms(prec ) = 0.44548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9661
7.6100 4.3014 2.6735 2.3120 1.8281 1.2399 1.2399 1.0447 1.0447 1.0959
1.0959 0.9196 1.0395 1.0395 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3122.91968207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09367085
PAW double counting = 5818.16953316 -5756.68478620
entropy T*S EENTRO = 0.03026006
eigenvalues EBANDS = -564.46323581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19396466 eV
energy without entropy = -90.22422473 energy(sigma->0) = -90.20405135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3678555E-04 (-0.3911635E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0612433 magnetization
Broyden mixing:
rms(total) = 0.24590E-03 rms(broyden)= 0.24587E-03
rms(prec ) = 0.31594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9718
7.8246 4.4310 2.5696 2.5696 1.6388 1.6388 1.3664 1.3664 1.0625 1.0625
1.1215 1.1215 0.9602 0.9602 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3122.90989292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09342124
PAW double counting = 5818.35346164 -5756.86870722
entropy T*S EENTRO = 0.03023581
eigenvalues EBANDS = -564.47279534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19400145 eV
energy without entropy = -90.22423725 energy(sigma->0) = -90.20408005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1814363E-04 (-0.3896305E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0612323 magnetization
Broyden mixing:
rms(total) = 0.28647E-03 rms(broyden)= 0.28634E-03
rms(prec ) = 0.36226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9532
7.8835 4.8214 2.8132 2.6223 1.7916 1.7916 1.1030 1.1030 1.0231 1.0231
1.1164 1.1164 1.0847 1.0847 0.9483 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3122.91254784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09356260
PAW double counting = 5818.30985779 -5756.82514138
entropy T*S EENTRO = 0.03022993
eigenvalues EBANDS = -564.47025604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19401959 eV
energy without entropy = -90.22424952 energy(sigma->0) = -90.20409623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3551636E-05 (-0.1288186E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0612323 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.94512415
-Hartree energ DENC = -3122.91569628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09368955
PAW double counting = 5818.27120161 -5756.78654461
entropy T*S EENTRO = 0.03024961
eigenvalues EBANDS = -564.46719838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19402314 eV
energy without entropy = -90.22427276 energy(sigma->0) = -90.20410635
--------------------------------------------------------------------------------------------------------
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 -79.6447 2 -79.7070 3 -79.5318 4 -79.5786 5 -93.0672
6 -93.0397 7 -93.0995 8 -93.4565 9 -39.5811 10 -39.6424
11 -39.6749 12 -39.6709 13 -39.5344 14 -39.5122 15 -40.4530
16 -39.6917 17 -39.8326 18 -40.9601
E-fermi : -5.7043 XC(G=0): -2.5691 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3068 2.00000
2 -23.7380 2.00000
3 -23.7132 2.00000
4 -23.1136 2.00000
5 -14.3461 2.00000
6 -13.1036 2.00000
7 -13.0128 2.00000
8 -11.2225 2.00000
9 -10.6847 2.00000
10 -10.1035 2.00000
11 -9.5413 2.00000
12 -9.2345 2.00000
13 -9.1489 2.00000
14 -8.9980 2.00000
15 -8.4302 2.00000
16 -8.3270 2.00000
17 -7.9978 2.00000
18 -7.4872 2.00000
19 -7.3973 2.00000
20 -7.0257 2.00000
21 -6.8929 2.00000
22 -6.4819 2.00000
23 -6.1090 2.01481
24 -5.9552 2.07065
25 -5.8416 1.91041
26 0.0111 0.00000
27 0.2373 0.00000
28 0.4710 0.00000
29 0.6378 0.00000
30 0.7843 0.00000
31 1.3101 0.00000
32 1.3746 0.00000
33 1.5263 0.00000
34 1.6097 0.00000
35 1.6731 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3072 2.00000
2 -23.7385 2.00000
3 -23.7137 2.00000
4 -23.1142 2.00000
5 -14.3463 2.00000
6 -13.1040 2.00000
7 -13.0131 2.00000
8 -11.2230 2.00000
9 -10.6848 2.00000
10 -10.1031 2.00000
11 -9.5422 2.00000
12 -9.2356 2.00000
13 -9.1494 2.00000
14 -8.9980 2.00000
15 -8.4304 2.00000
16 -8.3278 2.00000
17 -7.9982 2.00000
18 -7.4880 2.00000
19 -7.3983 2.00000
20 -7.0274 2.00000
21 -6.8939 2.00000
22 -6.4820 2.00000
23 -6.1076 2.01515
24 -5.9569 2.07048
25 -5.8454 1.92377
26 0.1865 0.00000
27 0.2522 0.00000
28 0.4599 0.00000
29 0.6393 0.00000
30 0.7379 0.00000
31 0.9884 0.00000
32 1.3807 0.00000
33 1.4394 0.00000
34 1.5700 0.00000
35 1.7269 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3071 2.00000
2 -23.7386 2.00000
3 -23.7138 2.00000
4 -23.1141 2.00000
5 -14.3451 2.00000
6 -13.1076 2.00000
7 -13.0130 2.00000
8 -11.2160 2.00000
9 -10.6813 2.00000
10 -10.1108 2.00000
11 -9.5488 2.00000
12 -9.2428 2.00000
13 -9.1479 2.00000
14 -8.9991 2.00000
15 -8.4304 2.00000
16 -8.3081 2.00000
17 -8.0073 2.00000
18 -7.4766 2.00000
19 -7.3954 2.00000
20 -7.0285 2.00000
21 -6.8899 2.00000
22 -6.4886 2.00000
23 -6.1113 2.01425
24 -5.9695 2.06816
25 -5.8398 1.90388
26 0.0949 0.00000
27 0.3655 0.00000
28 0.4400 0.00000
29 0.5781 0.00000
30 0.9388 0.00000
31 1.1952 0.00000
32 1.2737 0.00000
33 1.3663 0.00000
34 1.5578 0.00000
35 1.7029 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3072 2.00000
2 -23.7386 2.00000
3 -23.7138 2.00000
4 -23.1140 2.00000
5 -14.3463 2.00000
6 -13.1039 2.00000
7 -13.0130 2.00000
8 -11.2229 2.00000
9 -10.6851 2.00000
10 -10.1039 2.00000
11 -9.5416 2.00000
12 -9.2350 2.00000
13 -9.1502 2.00000
14 -8.9984 2.00000
15 -8.4296 2.00000
16 -8.3273 2.00000
17 -7.9991 2.00000
18 -7.4880 2.00000
19 -7.3984 2.00000
20 -7.0267 2.00000
21 -6.8917 2.00000
22 -6.4829 2.00000
23 -6.1110 2.01432
24 -5.9556 2.07061
25 -5.8439 1.91835
26 0.2045 0.00000
27 0.2125 0.00000
28 0.4596 0.00000
29 0.6032 0.00000
30 0.8079 0.00000
31 0.8824 0.00000
32 1.3987 0.00000
33 1.5367 0.00000
34 1.6753 0.00000
35 1.7419 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3072 2.00000
2 -23.7385 2.00000
3 -23.7137 2.00000
4 -23.1141 2.00000
5 -14.3450 2.00000
6 -13.1077 2.00000
7 -13.0130 2.00000
8 -11.2160 2.00000
9 -10.6806 2.00000
10 -10.1102 2.00000
11 -9.5492 2.00000
12 -9.2433 2.00000
13 -9.1482 2.00000
14 -8.9987 2.00000
15 -8.4302 2.00000
16 -8.3084 2.00000
17 -8.0071 2.00000
18 -7.4766 2.00000
19 -7.3955 2.00000
20 -7.0293 2.00000
21 -6.8903 2.00000
22 -6.4878 2.00000
23 -6.1094 2.01469
24 -5.9698 2.06808
25 -5.8431 1.91563
26 0.2769 0.00000
27 0.3481 0.00000
28 0.5125 0.00000
29 0.6428 0.00000
30 0.8339 0.00000
31 0.9091 0.00000
32 1.2662 0.00000
33 1.4255 0.00000
34 1.4463 0.00000
35 1.5778 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3070 2.00000
2 -23.7386 2.00000
3 -23.7139 2.00000
4 -23.1140 2.00000
5 -14.3451 2.00000
6 -13.1076 2.00000
7 -13.0130 2.00000
8 -11.2160 2.00000
9 -10.6809 2.00000
10 -10.1109 2.00000
11 -9.5486 2.00000
12 -9.2427 2.00000
13 -9.1491 2.00000
14 -8.9992 2.00000
15 -8.4293 2.00000
16 -8.3079 2.00000
17 -8.0080 2.00000
18 -7.4764 2.00000
19 -7.3956 2.00000
20 -7.0285 2.00000
21 -6.8881 2.00000
22 -6.4886 2.00000
23 -6.1124 2.01398
24 -5.9689 2.06830
25 -5.8413 1.90920
26 0.2261 0.00000
27 0.3181 0.00000
28 0.5301 0.00000
29 0.5909 0.00000
30 0.9308 0.00000
31 0.9732 0.00000
32 1.2027 0.00000
33 1.3930 0.00000
34 1.5248 0.00000
35 1.6368 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3072 2.00000
2 -23.7385 2.00000
3 -23.7137 2.00000
4 -23.1141 2.00000
5 -14.3463 2.00000
6 -13.1040 2.00000
7 -13.0131 2.00000
8 -11.2230 2.00000
9 -10.6845 2.00000
10 -10.1031 2.00000
11 -9.5421 2.00000
12 -9.2356 2.00000
13 -9.1505 2.00000
14 -8.9979 2.00000
15 -8.4293 2.00000
16 -8.3277 2.00000
17 -7.9991 2.00000
18 -7.4881 2.00000
19 -7.3984 2.00000
20 -7.0272 2.00000
21 -6.8922 2.00000
22 -6.4822 2.00000
23 -6.1086 2.01489
24 -5.9565 2.07052
25 -5.8468 1.92838
26 0.1870 0.00000
27 0.3420 0.00000
28 0.5289 0.00000
29 0.6272 0.00000
30 0.7990 0.00000
31 0.9801 0.00000
32 1.2616 0.00000
33 1.3852 0.00000
34 1.5123 0.00000
35 1.5748 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.7382 2.00000
3 -23.7135 2.00000
4 -23.1137 2.00000
5 -14.3449 2.00000
6 -13.1075 2.00000
7 -13.0128 2.00000
8 -11.2155 2.00000
9 -10.6802 2.00000
10 -10.1099 2.00000
11 -9.5488 2.00000
12 -9.2428 2.00000
13 -9.1490 2.00000
14 -8.9983 2.00000
15 -8.4287 2.00000
16 -8.3080 2.00000
17 -8.0074 2.00000
18 -7.4759 2.00000
19 -7.3951 2.00000
20 -7.0285 2.00000
21 -6.8882 2.00000
22 -6.4875 2.00000
23 -6.1101 2.01452
24 -5.9685 2.06840
25 -5.8439 1.91854
26 0.2848 0.00000
27 0.3981 0.00000
28 0.5612 0.00000
29 0.6232 0.00000
30 0.9307 0.00000
31 1.0218 0.00000
32 1.2317 0.00000
33 1.2483 0.00000
34 1.4531 0.00000
35 1.5729 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
13.670 -16.749 -0.050 -0.023 0.006 0.063 0.029 -0.007
-16.749 20.551 0.064 0.029 -0.007 -0.080 -0.037 0.009
-0.050 0.064 -10.248 0.011 -0.040 12.659 -0.015 0.053
-0.023 0.029 0.011 -10.241 0.058 -0.015 12.649 -0.078
0.006 -0.007 -0.040 0.058 -10.332 0.053 -0.078 12.771
0.063 -0.080 12.659 -0.015 0.053 -15.555 0.020 -0.071
0.029 -0.037 -0.015 12.649 -0.078 0.020 -15.543 0.104
-0.007 0.009 0.053 -0.078 12.771 -0.071 0.104 -15.707
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.176 0.076 -0.017 0.071 0.031 -0.007
0.571 0.141 0.162 0.074 -0.019 0.033 0.015 -0.004
0.176 0.162 2.284 -0.026 0.080 0.291 -0.016 0.054
0.076 0.074 -0.026 2.289 -0.116 -0.015 0.285 -0.080
-0.017 -0.019 0.080 -0.116 2.444 0.054 -0.080 0.405
0.071 0.033 0.291 -0.015 0.054 0.042 -0.005 0.015
0.031 0.015 -0.016 0.285 -0.080 -0.005 0.041 -0.022
-0.007 -0.004 0.054 -0.080 0.405 0.015 -0.022 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 17.30624 1306.03620 -169.39945 -66.69478 -49.75757 -735.01791
Hartree 750.25994 1731.56648 641.08892 -51.97389 -37.81249 -483.68456
E(xc) -204.65535 -203.93015 -204.89924 -0.15359 -0.18921 -0.62808
Local -1346.99234 -3594.43437 -1061.03673 117.96460 85.56929 1197.34833
n-local 13.42703 13.95060 15.94861 1.18769 1.32527 -0.42713
augment 7.77023 7.02303 7.77645 -0.13489 -0.17542 0.76913
Kinetic 751.50605 734.43435 758.02802 -2.29656 -0.06161 23.24853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8451511 2.1791878 -4.9603636 -2.1014084 -1.1017562 1.6083077
in kB -6.1606139 3.4914453 -7.9473822 -3.3668290 -1.7652088 2.5767942
external PRESSURE = -3.5388502 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
-----------------------------------------------------------------------------------------------
-.396E+02 0.206E+03 0.711E+02 0.419E+02 -.226E+03 -.804E+02 -.250E+01 0.203E+02 0.944E+01 0.197E-04 -.282E-03 0.475E-04
-.101E+03 -.365E+02 0.171E+03 0.973E+02 0.367E+02 -.189E+03 0.401E+01 -.429E+00 0.175E+02 0.222E-03 -.603E-04 -.434E-03
0.619E+02 0.728E+02 -.188E+03 -.536E+02 -.795E+02 0.204E+03 -.835E+01 0.624E+01 -.162E+02 0.176E-03 -.147E-03 0.299E-03
0.862E+02 -.146E+03 -.152E+02 -.940E+02 0.155E+03 0.973E+01 0.816E+01 -.842E+01 0.528E+01 -.195E-03 0.171E-03 0.140E-03
0.123E+03 0.142E+03 -.944E+01 -.125E+03 -.144E+03 0.102E+02 0.239E+01 0.256E+01 -.472E+00 -.105E-04 0.214E-03 0.257E-03
-.178E+03 0.700E+02 0.408E+02 0.181E+03 -.705E+02 -.408E+02 -.277E+01 0.296E+00 0.104E+00 -.123E-04 0.409E-03 -.189E-03
0.115E+03 -.832E+02 -.146E+03 -.116E+03 0.833E+02 0.148E+03 0.125E+01 0.762E-01 -.237E+01 -.105E-03 -.502E-03 0.398E-03
-.728E+02 -.160E+03 0.594E+02 0.800E+02 0.160E+03 -.608E+02 -.752E+01 -.479E+00 0.173E+01 0.510E-03 -.308E-03 -.354E-03
0.110E+02 0.423E+02 -.299E+02 -.110E+02 -.451E+02 0.320E+02 0.228E-01 0.253E+01 -.206E+01 0.892E-06 -.378E-04 -.768E-05
0.465E+02 0.147E+02 0.267E+02 -.489E+02 -.146E+02 -.286E+02 0.248E+01 -.134E+00 0.192E+01 -.334E-04 0.260E-06 0.982E-05
-.332E+02 0.230E+02 0.395E+02 0.347E+02 -.243E+02 -.423E+02 -.141E+01 0.135E+01 0.260E+01 0.556E-04 -.281E-04 -.688E-04
-.471E+02 0.532E+01 -.285E+02 0.492E+02 -.507E+01 0.309E+02 -.206E+01 -.311E+00 -.235E+01 0.689E-04 0.249E-04 0.449E-04
0.507E+02 -.127E+02 -.130E+02 -.533E+02 0.130E+02 0.128E+02 0.303E+01 -.384E+00 -.178E-01 -.842E-04 -.363E-05 0.332E-04
-.460E+01 -.215E+02 -.491E+02 0.569E+01 0.225E+02 0.515E+02 -.108E+01 -.111E+01 -.269E+01 0.289E-04 0.208E-04 0.745E-04
0.450E+01 -.395E+02 0.275E+02 -.334E+01 0.424E+02 -.301E+02 -.191E+01 -.273E+01 0.300E+01 0.209E-04 0.780E-04 0.741E-05
-.877E+01 -.296E+02 0.450E+02 0.858E+01 0.307E+02 -.473E+02 -.265E+00 -.119E+01 0.277E+01 0.637E-04 0.390E-04 -.954E-04
-.404E+02 -.328E+02 -.192E+02 0.426E+02 0.342E+02 0.211E+02 -.214E+01 -.148E+01 -.183E+01 0.703E-04 0.462E-04 0.311E-04
0.330E+02 -.324E+02 0.389E+01 -.352E+02 0.313E+02 -.166E+01 0.247E+01 0.246E+01 -.307E+01 -.346E-04 0.110E-03 0.800E-05
-----------------------------------------------------------------------------------------------
0.620E+01 -.192E+02 -.133E+02 -.711E-13 0.426E-13 -.495E-13 -.619E+01 0.192E+02 0.133E+02 0.761E-03 -.254E-03 0.201E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70199 2.20818 4.82321 -0.219383 -0.112086 0.139787
5.38017 4.68097 4.05037 0.357396 -0.173328 -0.103621
3.32995 3.59424 6.70370 -0.106629 -0.491086 0.060670
3.65929 5.93101 5.55678 0.403728 -0.226136 -0.228238
3.31511 2.27182 5.71097 0.020377 0.265302 0.315567
5.94208 3.19996 4.42484 0.204125 -0.221957 0.008808
2.94626 5.17407 6.83757 0.039965 0.223375 0.004595
4.98407 6.19693 4.51738 -0.290734 -0.336433 0.305451
3.29625 1.11288 6.62264 -0.053629 -0.254345 -0.042962
2.13627 2.33639 4.79697 0.087145 -0.033114 0.015920
6.58740 2.59553 3.24196 0.084384 -0.004031 -0.153927
6.91423 3.34472 5.54456 -0.010329 -0.067883 0.100014
1.44856 5.36913 6.82083 0.372485 -0.015572 -0.202251
3.48033 5.71292 8.13562 0.012906 -0.125192 -0.281398
3.66358 7.86751 4.23974 -0.753452 0.248255 0.366854
5.04971 6.83125 3.14104 -0.457956 -0.050951 0.489301
5.98562 6.88380 5.37327 0.078385 -0.005131 0.035279
3.27997 7.41390 4.76913 0.231216 1.380311 -0.829848
-----------------------------------------------------------------------------------
total drift: 0.008786 0.004805 -0.028083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1940231428 eV
energy without entropy= -90.2242727567 energy(sigma->0) = -90.20410635
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.970 0.006 4.215
2 1.238 2.984 0.005 4.227
3 1.236 2.978 0.005 4.219
4 1.236 2.967 0.004 4.207
5 0.673 0.954 0.300 1.927
6 0.674 0.972 0.317 1.964
7 0.669 0.948 0.306 1.923
8 0.666 0.917 0.290 1.874
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.150 0.001 0.000 0.151
15 0.157 0.001 0.000 0.158
16 0.148 0.001 0.000 0.149
17 0.152 0.001 0.000 0.152
18 0.146 0.002 0.000 0.147
--------------------------------------------------
tot 9.14 15.70 1.23 26.08
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 162.133
User time (sec): 161.121
System time (sec): 1.012
Elapsed time (sec): 162.209
Maximum memory used (kb): 886960.
Average memory used (kb): N/A
Minor page faults: 189028
Major page faults: 0
Voluntary context switches: 4787