./iterations/neb0_image06_iter107_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 01:28:10
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 0.471 0.226 0.491- 6 1.64 5 1.65
2 0.555 0.472 0.411- 6 1.62 8 1.64
3 0.324 0.353 0.677- 7 1.64 5 1.65
4 0.357 0.581 0.534- 7 1.65 8 1.69
5 0.330 0.223 0.577- 9 1.48 10 1.48 3 1.65 1 1.65
6 0.597 0.321 0.448- 11 1.48 12 1.50 2 1.62 1 1.64
7 0.295 0.515 0.672- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.496 0.621 0.446- 17 1.49 16 1.50 2 1.64 4 1.69
9 0.328 0.099 0.658- 5 1.48
10 0.215 0.228 0.484- 5 1.48
11 0.653 0.265 0.323- 6 1.48
12 0.696 0.323 0.561- 6 1.50
13 0.148 0.539 0.669- 7 1.49
14 0.360 0.576 0.791- 7 1.49
15 0.373 0.802 0.454-
16 0.495 0.680 0.307- 8 1.50
17 0.591 0.698 0.531- 8 1.49
18 0.329 0.752 0.497-
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)
0.470536950 0.225986830 0.491372410
0.554538300 0.472116390 0.411482430
0.323728640 0.352973910 0.677280420
0.356741180 0.580932540 0.533712970
0.330102710 0.222742680 0.576980130
0.597306060 0.320672860 0.448420040
0.294552630 0.514500570 0.671661320
0.495585660 0.620875980 0.445530600
0.327573240 0.098827460 0.657868990
0.214815380 0.228331860 0.483817320
0.652909750 0.265281220 0.323115060
0.696132790 0.323286670 0.560624680
0.147659280 0.539204110 0.669101610
0.359841140 0.575754490 0.790673000
0.372803920 0.801869990 0.454236630
0.495472040 0.679550210 0.307267740
0.590637680 0.697768370 0.530507880
0.329148730 0.751841810 0.497404760
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)
0.47053695 0.22598683 0.49137241
0.55453830 0.47211639 0.41148243
0.32372864 0.35297391 0.67728042
0.35674118 0.58093254 0.53371297
0.33010271 0.22274268 0.57698013
0.59730606 0.32067286 0.44842004
0.29455263 0.51450057 0.67166132
0.49558566 0.62087598 0.44553060
0.32757324 0.09882746 0.65786899
0.21481538 0.22833186 0.48381732
0.65290975 0.26528122 0.32311506
0.69613279 0.32328667 0.56062468
0.14765928 0.53920411 0.66910161
0.35984114 0.57575449 0.79067300
0.37280392 0.80186999 0.45423663
0.49547204 0.67955021 0.30726774
0.59063768 0.69776837 0.53050788
0.32914873 0.75184181 0.49740476
position of ions in cartesian coordinates (Angst):
4.70536950 2.25986830 4.91372410
5.54538300 4.72116390 4.11482430
3.23728640 3.52973910 6.77280420
3.56741180 5.80932540 5.33712970
3.30102710 2.22742680 5.76980130
5.97306060 3.20672860 4.48420040
2.94552630 5.14500570 6.71661320
4.95585660 6.20875980 4.45530600
3.27573240 0.98827460 6.57868990
2.14815380 2.28331860 4.83817320
6.52909750 2.65281220 3.23115060
6.96132790 3.23286670 5.60624680
1.47659280 5.39204110 6.69101610
3.59841140 5.75754490 7.90673000
3.72803920 8.01869990 4.54236630
4.95472040 6.79550210 3.07267740
5.90637680 6.97768370 5.30507880
3.29148730 7.51841810 4.97404760
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4061 (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) : 0.3759838E+03 (-0.1431364E+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 = 1151.50765888
-Hartree energ DENC = -2940.94872602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62720263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00261386
eigenvalues EBANDS = -267.92978120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.98378615 eV
energy without entropy = 375.98117228 energy(sigma->0) = 375.98291486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720881E+03 (-0.3601224E+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 = 1151.50765888
-Hartree energ DENC = -2940.94872602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62720263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00946083
eigenvalues EBANDS = -640.02469063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.89572368 eV
energy without entropy = 3.88626285 energy(sigma->0) = 3.89257007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9944232E+02 (-0.9911276E+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 = 1151.50765888
-Hartree energ DENC = -2940.94872602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62720263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01598987
eigenvalues EBANDS = -739.47353470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54659134 eV
energy without entropy = -95.56258122 energy(sigma->0) = -95.55192130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4727618E+01 (-0.4716526E+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 = 1151.50765888
-Hartree energ DENC = -2940.94872602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62720263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02084470
eigenvalues EBANDS = -744.20600712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27420894 eV
energy without entropy = -100.29505364 energy(sigma->0) = -100.28115717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9708593E-01 (-0.9703598E-01)
number of electron 49.9999969 magnetization
augmentation part 2.6997222 magnetization
Broyden mixing:
rms(total) = 0.22650E+01 rms(broyden)= 0.22642E+01
rms(prec ) = 0.27660E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -2940.94872602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62720263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02047204
eigenvalues EBANDS = -744.30272039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37129487 eV
energy without entropy = -100.39176691 energy(sigma->0) = -100.37811888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8593119E+01 (-0.3075779E+01)
number of electron 49.9999975 magnetization
augmentation part 2.1341866 magnetization
Broyden mixing:
rms(total) = 0.11792E+01 rms(broyden)= 0.11788E+01
rms(prec ) = 0.13106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
1.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3043.37808646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.34179904
PAW double counting = 3155.51662799 -3093.90502843
entropy T*S EENTRO = 0.02632784
eigenvalues EBANDS = -638.52262580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77817575 eV
energy without entropy = -91.80450359 energy(sigma->0) = -91.78695170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8353769E+00 (-0.1694292E+00)
number of electron 49.9999976 magnetization
augmentation part 2.0457533 magnetization
Broyden mixing:
rms(total) = 0.48008E+00 rms(broyden)= 0.48001E+00
rms(prec ) = 0.58432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.1207 1.4347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3070.60756732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.47645612
PAW double counting = 4861.22658528 -4799.74143142
entropy T*S EENTRO = 0.02523055
eigenvalues EBANDS = -612.46488212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94279884 eV
energy without entropy = -90.96802939 energy(sigma->0) = -90.95120902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3788523E+00 (-0.5211923E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0649255 magnetization
Broyden mixing:
rms(total) = 0.16376E+00 rms(broyden)= 0.16375E+00
rms(prec ) = 0.22484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1940 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3086.62761218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73840088
PAW double counting = 5623.23838691 -5561.76044841
entropy T*S EENTRO = 0.02129468
eigenvalues EBANDS = -597.31677845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56394651 eV
energy without entropy = -90.58524118 energy(sigma->0) = -90.57104473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8842352E-01 (-0.1297707E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0675829 magnetization
Broyden mixing:
rms(total) = 0.42053E-01 rms(broyden)= 0.42032E-01
rms(prec ) = 0.86835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
2.3932 1.0982 1.0982 1.6267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3102.83380444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73182525
PAW double counting = 5928.08665441 -5866.66075722
entropy T*S EENTRO = 0.01818712
eigenvalues EBANDS = -581.96043818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47552299 eV
energy without entropy = -90.49371010 energy(sigma->0) = -90.48158536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9441120E-02 (-0.4489013E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0575725 magnetization
Broyden mixing:
rms(total) = 0.30638E-01 rms(broyden)= 0.30625E-01
rms(prec ) = 0.55129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
2.4749 2.4749 0.9502 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3112.40261877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10412100
PAW double counting = 5940.93507348 -5879.52236677
entropy T*S EENTRO = 0.01618603
eigenvalues EBANDS = -572.73928691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46608187 eV
energy without entropy = -90.48226789 energy(sigma->0) = -90.47147721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4209614E-02 (-0.1343262E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0647592 magnetization
Broyden mixing:
rms(total) = 0.16437E-01 rms(broyden)= 0.16429E-01
rms(prec ) = 0.31895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
2.6504 2.2258 0.9596 1.2936 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3114.20269622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03248216
PAW double counting = 5856.32140688 -5794.86226676
entropy T*S EENTRO = 0.01528183
eigenvalues EBANDS = -570.91730944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47029148 eV
energy without entropy = -90.48557331 energy(sigma->0) = -90.47538542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1629765E-02 (-0.2328502E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0641304 magnetization
Broyden mixing:
rms(total) = 0.11555E-01 rms(broyden)= 0.11554E-01
rms(prec ) = 0.22591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6968
3.1867 2.6285 1.6070 0.9551 1.1867 1.1569 1.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3116.55233788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12082299
PAW double counting = 5877.16241224 -5815.70517605
entropy T*S EENTRO = 0.01455302
eigenvalues EBANDS = -568.65500563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47192125 eV
energy without entropy = -90.48647427 energy(sigma->0) = -90.47677225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4574815E-02 (-0.3459536E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0609145 magnetization
Broyden mixing:
rms(total) = 0.65013E-02 rms(broyden)= 0.64940E-02
rms(prec ) = 0.11571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
3.7794 2.5638 2.1474 0.9284 1.1167 1.1167 1.0581 1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3118.77773218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15071806
PAW double counting = 5876.89998546 -5815.43905161
entropy T*S EENTRO = 0.01362303
eigenvalues EBANDS = -566.46684889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47649606 eV
energy without entropy = -90.49011909 energy(sigma->0) = -90.48103707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1916345E-02 (-0.6900724E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0617808 magnetization
Broyden mixing:
rms(total) = 0.51185E-02 rms(broyden)= 0.51180E-02
rms(prec ) = 0.84695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
3.9666 2.4825 2.4825 1.1644 1.1644 1.0424 1.0424 0.9482 0.7607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3119.26996555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15727933
PAW double counting = 5878.68279143 -5817.21891314
entropy T*S EENTRO = 0.01360399
eigenvalues EBANDS = -565.98601853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47841241 eV
energy without entropy = -90.49201640 energy(sigma->0) = -90.48294707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2800261E-02 (-0.7909189E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0615783 magnetization
Broyden mixing:
rms(total) = 0.36850E-02 rms(broyden)= 0.36820E-02
rms(prec ) = 0.57505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8443
5.5980 2.6974 2.2802 1.6430 1.1066 1.1066 0.9406 0.9406 1.0649 1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3119.72836837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16908917
PAW double counting = 5884.29266894 -5822.83224229
entropy T*S EENTRO = 0.01374971
eigenvalues EBANDS = -565.53891990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48121267 eV
energy without entropy = -90.49496238 energy(sigma->0) = -90.48579590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1320280E-02 (-0.1601904E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0619981 magnetization
Broyden mixing:
rms(total) = 0.29943E-02 rms(broyden)= 0.29939E-02
rms(prec ) = 0.42439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
5.7948 2.6746 2.6033 1.6693 1.0218 1.0218 1.1083 1.1083 1.0313 1.0313
0.8302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3119.69152584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15554280
PAW double counting = 5879.22396461 -5817.76258605
entropy T*S EENTRO = 0.01370797
eigenvalues EBANDS = -565.56444650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48253295 eV
energy without entropy = -90.49624092 energy(sigma->0) = -90.48710227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.7273699E-03 (-0.1165784E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0620748 magnetization
Broyden mixing:
rms(total) = 0.12923E-02 rms(broyden)= 0.12907E-02
rms(prec ) = 0.21139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8993
6.5255 2.7816 2.5827 1.7673 1.7673 1.0855 1.0855 1.1516 1.1516 1.0419
0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3119.73384913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15567207
PAW double counting = 5880.76224197 -5819.30112076
entropy T*S EENTRO = 0.01361664
eigenvalues EBANDS = -565.52263118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48326032 eV
energy without entropy = -90.49687696 energy(sigma->0) = -90.48779920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.6702632E-03 (-0.1153409E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0619334 magnetization
Broyden mixing:
rms(total) = 0.13288E-02 rms(broyden)= 0.13281E-02
rms(prec ) = 0.17403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9036
7.1670 3.4327 2.6200 2.0760 1.0609 1.0609 1.3356 1.1111 1.1111 0.9381
0.8709 0.9816 0.9816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3119.66456910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15139772
PAW double counting = 5880.69344193 -5819.23270939
entropy T*S EENTRO = 0.01358940
eigenvalues EBANDS = -565.58789123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48393058 eV
energy without entropy = -90.49751998 energy(sigma->0) = -90.48846038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8376451E-04 (-0.9726063E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0620439 magnetization
Broyden mixing:
rms(total) = 0.98451E-03 rms(broyden)= 0.98446E-03
rms(prec ) = 0.12721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9210
7.4485 3.7164 2.5958 2.2259 1.1013 1.1013 1.4409 1.1239 1.1239 1.1247
1.1247 0.9174 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3119.64755274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14947373
PAW double counting = 5880.15596382 -5818.69488276
entropy T*S EENTRO = 0.01360021
eigenvalues EBANDS = -565.60342667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48401434 eV
energy without entropy = -90.49761455 energy(sigma->0) = -90.48854775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1059693E-03 (-0.3523787E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0622453 magnetization
Broyden mixing:
rms(total) = 0.84224E-03 rms(broyden)= 0.84147E-03
rms(prec ) = 0.10807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8971
7.5140 4.0127 2.4929 2.4929 1.7325 1.1350 1.1350 1.0786 1.0786 1.0368
1.0368 0.8972 0.8972 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3119.61031864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14754433
PAW double counting = 5879.78662974 -5818.32524127
entropy T*S EENTRO = 0.01362415
eigenvalues EBANDS = -565.63916868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48412031 eV
energy without entropy = -90.49774446 energy(sigma->0) = -90.48866170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4934689E-04 (-0.7071086E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0621568 magnetization
Broyden mixing:
rms(total) = 0.66627E-03 rms(broyden)= 0.66622E-03
rms(prec ) = 0.84890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9318
7.7204 4.2651 2.6284 2.6284 1.7896 1.7896 0.9428 0.9428 1.0908 1.0908
1.1410 1.1410 0.9667 0.9667 0.9362 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3119.61807919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14834222
PAW double counting = 5880.25260661 -5818.79154507
entropy T*S EENTRO = 0.01362172
eigenvalues EBANDS = -565.63192602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48416966 eV
energy without entropy = -90.49779138 energy(sigma->0) = -90.48871023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.2578532E-04 (-0.6251366E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0620629 magnetization
Broyden mixing:
rms(total) = 0.34464E-03 rms(broyden)= 0.34437E-03
rms(prec ) = 0.43455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9647
7.8857 4.7749 2.6892 2.6892 2.1841 1.8818 1.0646 1.0646 1.0655 1.0655
1.1395 1.1395 1.0323 1.0323 0.9286 0.8814 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3119.62203898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14874501
PAW double counting = 5880.39986229 -5818.93889536
entropy T*S EENTRO = 0.01362961
eigenvalues EBANDS = -565.62830810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48419545 eV
energy without entropy = -90.49782506 energy(sigma->0) = -90.48873865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9814455E-05 (-0.5707886E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0620629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.50765888
-Hartree energ DENC = -3119.62320950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14898450
PAW double counting = 5880.32988173 -5818.86888225
entropy T*S EENTRO = 0.01362301
eigenvalues EBANDS = -565.62741283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48420526 eV
energy without entropy = -90.49782827 energy(sigma->0) = -90.48874626
--------------------------------------------------------------------------------------------------------
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 -79.6167 2 -79.5296 3 -79.7219 4 -79.6734 5 -93.1104
6 -92.9162 7 -93.1930 8 -93.3448 9 -39.7350 10 -39.6639
11 -39.4517 12 -39.4945 13 -39.7314 14 -39.7296 15 -40.5135
16 -39.7634 17 -39.7635 18 -41.0099
E-fermi : -5.6375 XC(G=0): -2.5601 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3097 2.00000
2 -23.7968 2.00000
3 -23.7023 2.00000
4 -23.1603 2.00000
5 -14.3211 2.00000
6 -13.1239 2.00000
7 -13.0028 2.00000
8 -11.2577 2.00000
9 -10.7531 2.00000
10 -9.9016 2.00000
11 -9.6228 2.00000
12 -9.2646 2.00000
13 -9.1580 2.00000
14 -8.7983 2.00000
15 -8.5460 2.00000
16 -8.4408 2.00000
17 -8.0966 2.00000
18 -7.5271 2.00000
19 -7.4384 2.00000
20 -7.0982 2.00000
21 -6.9656 2.00000
22 -6.3983 2.00000
23 -6.2186 2.00031
24 -6.0902 2.00624
25 -5.8052 1.99851
26 0.0519 0.00000
27 0.2413 0.00000
28 0.4420 0.00000
29 0.6593 0.00000
30 0.8687 0.00000
31 1.3386 0.00000
32 1.4148 0.00000
33 1.4502 0.00000
34 1.6019 0.00000
35 1.7314 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3100 2.00000
2 -23.7974 2.00000
3 -23.7028 2.00000
4 -23.1608 2.00000
5 -14.3213 2.00000
6 -13.1243 2.00000
7 -13.0031 2.00000
8 -11.2582 2.00000
9 -10.7532 2.00000
10 -9.9008 2.00000
11 -9.6242 2.00000
12 -9.2652 2.00000
13 -9.1595 2.00000
14 -8.7977 2.00000
15 -8.5470 2.00000
16 -8.4408 2.00000
17 -8.0971 2.00000
18 -7.5279 2.00000
19 -7.4396 2.00000
20 -7.0990 2.00000
21 -6.9667 2.00000
22 -6.3993 2.00000
23 -6.2193 2.00031
24 -6.0903 2.00623
25 -5.8083 2.00522
26 0.2239 0.00000
27 0.2518 0.00000
28 0.4261 0.00000
29 0.6939 0.00000
30 0.8183 0.00000
31 1.0220 0.00000
32 1.3896 0.00000
33 1.4065 0.00000
34 1.6055 0.00000
35 1.7550 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3101 2.00000
2 -23.7973 2.00000
3 -23.7027 2.00000
4 -23.1608 2.00000
5 -14.3196 2.00000
6 -13.1289 2.00000
7 -13.0036 2.00000
8 -11.2473 2.00000
9 -10.7478 2.00000
10 -9.9217 2.00000
11 -9.6270 2.00000
12 -9.2768 2.00000
13 -9.1584 2.00000
14 -8.7993 2.00000
15 -8.5397 2.00000
16 -8.4100 2.00000
17 -8.1097 2.00000
18 -7.5224 2.00000
19 -7.4282 2.00000
20 -7.1019 2.00000
21 -6.9654 2.00000
22 -6.4012 2.00000
23 -6.2387 2.00018
24 -6.1009 2.00504
25 -5.7982 1.98174
26 0.1547 0.00000
27 0.3195 0.00000
28 0.4826 0.00000
29 0.6149 0.00000
30 0.9448 0.00000
31 1.2488 0.00000
32 1.2941 0.00000
33 1.4577 0.00000
34 1.6259 0.00000
35 1.7131 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3101 2.00000
2 -23.7973 2.00000
3 -23.7027 2.00000
4 -23.1608 2.00000
5 -14.3213 2.00000
6 -13.1242 2.00000
7 -13.0031 2.00000
8 -11.2581 2.00000
9 -10.7534 2.00000
10 -9.9020 2.00000
11 -9.6233 2.00000
12 -9.2652 2.00000
13 -9.1592 2.00000
14 -8.7984 2.00000
15 -8.5453 2.00000
16 -8.4412 2.00000
17 -8.0977 2.00000
18 -7.5279 2.00000
19 -7.4393 2.00000
20 -7.0996 2.00000
21 -6.9646 2.00000
22 -6.3992 2.00000
23 -6.2210 2.00029
24 -6.0909 2.00615
25 -5.8065 2.00143
26 0.1932 0.00000
27 0.2304 0.00000
28 0.5110 0.00000
29 0.6378 0.00000
30 0.8271 0.00000
31 0.8833 0.00000
32 1.3546 0.00000
33 1.5571 0.00000
34 1.6992 0.00000
35 1.7692 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3100 2.00000
2 -23.7974 2.00000
3 -23.7027 2.00000
4 -23.1607 2.00000
5 -14.3197 2.00000
6 -13.1289 2.00000
7 -13.0036 2.00000
8 -11.2472 2.00000
9 -10.7473 2.00000
10 -9.9205 2.00000
11 -9.6280 2.00000
12 -9.2770 2.00000
13 -9.1594 2.00000
14 -8.7983 2.00000
15 -8.5402 2.00000
16 -8.4095 2.00000
17 -8.1098 2.00000
18 -7.5221 2.00000
19 -7.4289 2.00000
20 -7.1020 2.00000
21 -6.9659 2.00000
22 -6.4007 2.00000
23 -6.2388 2.00018
24 -6.1001 2.00512
25 -5.8005 1.98767
26 0.2891 0.00000
27 0.3872 0.00000
28 0.5508 0.00000
29 0.6236 0.00000
30 0.8880 0.00000
31 0.9574 0.00000
32 1.3285 0.00000
33 1.4324 0.00000
34 1.4900 0.00000
35 1.6777 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3101 2.00000
2 -23.7974 2.00000
3 -23.7027 2.00000
4 -23.1608 2.00000
5 -14.3197 2.00000
6 -13.1289 2.00000
7 -13.0035 2.00000
8 -11.2472 2.00000
9 -10.7477 2.00000
10 -9.9218 2.00000
11 -9.6271 2.00000
12 -9.2770 2.00000
13 -9.1592 2.00000
14 -8.7991 2.00000
15 -8.5385 2.00000
16 -8.4100 2.00000
17 -8.1102 2.00000
18 -7.5223 2.00000
19 -7.4281 2.00000
20 -7.1021 2.00000
21 -6.9637 2.00000
22 -6.4011 2.00000
23 -6.2399 2.00017
24 -6.1009 2.00505
25 -5.7988 1.98342
26 0.2423 0.00000
27 0.3942 0.00000
28 0.4352 0.00000
29 0.6595 0.00000
30 0.9445 0.00000
31 1.0291 0.00000
32 1.2937 0.00000
33 1.4276 0.00000
34 1.6090 0.00000
35 1.6375 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3100 2.00000
2 -23.7973 2.00000
3 -23.7028 2.00000
4 -23.1609 2.00000
5 -14.3213 2.00000
6 -13.1242 2.00000
7 -13.0031 2.00000
8 -11.2582 2.00000
9 -10.7531 2.00000
10 -9.9008 2.00000
11 -9.6242 2.00000
12 -9.2653 2.00000
13 -9.1603 2.00000
14 -8.7974 2.00000
15 -8.5457 2.00000
16 -8.4406 2.00000
17 -8.0976 2.00000
18 -7.5279 2.00000
19 -7.4397 2.00000
20 -7.0995 2.00000
21 -6.9651 2.00000
22 -6.3990 2.00000
23 -6.2209 2.00029
24 -6.0900 2.00626
25 -5.8090 2.00667
26 0.2131 0.00000
27 0.2892 0.00000
28 0.5737 0.00000
29 0.7182 0.00000
30 0.8338 0.00000
31 0.9702 0.00000
32 1.2293 0.00000
33 1.3901 0.00000
34 1.5577 0.00000
35 1.6559 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3096 2.00000
2 -23.7970 2.00000
3 -23.7024 2.00000
4 -23.1604 2.00000
5 -14.3196 2.00000
6 -13.1287 2.00000
7 -13.0034 2.00000
8 -11.2467 2.00000
9 -10.7469 2.00000
10 -9.9202 2.00000
11 -9.6277 2.00000
12 -9.2768 2.00000
13 -9.1599 2.00000
14 -8.7977 2.00000
15 -8.5387 2.00000
16 -8.4090 2.00000
17 -8.1099 2.00000
18 -7.5216 2.00000
19 -7.4280 2.00000
20 -7.1017 2.00000
21 -6.9638 2.00000
22 -6.4002 2.00000
23 -6.2397 2.00018
24 -6.0995 2.00519
25 -5.8007 1.98812
26 0.2882 0.00000
27 0.4376 0.00000
28 0.5516 0.00000
29 0.6590 0.00000
30 0.9879 0.00000
31 1.0548 0.00000
32 1.2428 0.00000
33 1.3094 0.00000
34 1.5731 0.00000
35 1.6252 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
13.668 -16.746 -0.043 -0.020 0.007 0.054 0.026 -0.008
-16.746 20.547 0.055 0.026 -0.008 -0.070 -0.033 0.010
-0.043 0.055 -10.239 0.014 -0.043 12.646 -0.019 0.057
-0.020 0.026 0.014 -10.234 0.059 -0.019 12.639 -0.079
0.007 -0.008 -0.043 0.059 -10.328 0.057 -0.079 12.765
0.054 -0.070 12.646 -0.019 0.057 -15.538 0.025 -0.077
0.026 -0.033 -0.019 12.639 -0.079 0.025 -15.529 0.107
-0.008 0.010 0.057 -0.079 12.765 -0.077 0.107 -15.697
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.153 0.069 -0.020 0.062 0.028 -0.008
0.574 0.141 0.141 0.066 -0.022 0.028 0.013 -0.004
0.153 0.141 2.276 -0.032 0.083 0.287 -0.020 0.058
0.069 0.066 -0.032 2.289 -0.117 -0.020 0.284 -0.081
-0.020 -0.022 0.083 -0.117 2.458 0.058 -0.082 0.409
0.062 0.028 0.287 -0.020 0.058 0.041 -0.006 0.017
0.028 0.013 -0.020 0.284 -0.082 -0.006 0.041 -0.023
-0.008 -0.004 0.058 -0.081 0.409 0.017 -0.023 0.076
------------------------ 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 102.44543 1306.63480 -257.57465 -65.79783 -110.72594 -726.95358
Hartree 823.55243 1723.83168 572.24960 -56.37512 -70.65387 -480.02952
E(xc) -204.74291 -203.98789 -205.08711 -0.09681 -0.17638 -0.65788
Local -1505.09690 -3586.94953 -905.11020 122.96734 176.58431 1185.00465
n-local 13.50587 15.10430 15.65528 1.26467 0.02795 0.54242
augment 7.80214 6.82167 7.88752 -0.20934 0.16162 0.66810
Kinetic 751.81123 732.66986 760.44581 -4.34471 5.16279 22.47811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1896526 1.6579324 -4.0006990 -2.5918022 0.3804765 1.0522900
in kB -5.1103891 2.6563018 -6.4098293 -4.1525267 0.6095908 1.6859551
external PRESSURE = -2.9546389 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
-----------------------------------------------------------------------------------------------
-.434E+02 0.196E+03 0.655E+02 0.460E+02 -.214E+03 -.738E+02 -.289E+01 0.177E+02 0.838E+01 -.117E-04 -.345E-03 -.428E-04
-.133E+03 -.422E+02 0.150E+03 0.136E+03 0.441E+02 -.166E+03 -.248E+01 -.174E+01 0.154E+02 0.607E-04 0.158E-03 0.140E-04
0.724E+02 0.675E+02 -.201E+03 -.677E+02 -.737E+02 0.222E+03 -.472E+01 0.619E+01 -.202E+02 -.130E-03 0.214E-03 0.773E-03
0.113E+03 -.124E+03 0.245E+02 -.125E+03 0.128E+03 -.346E+02 0.124E+02 -.443E+01 0.101E+02 0.234E-03 0.581E-03 0.637E-03
0.116E+03 0.147E+03 -.104E+02 -.119E+03 -.149E+03 0.993E+01 0.276E+01 0.198E+01 0.346E+00 -.344E-03 0.782E-03 0.104E-02
-.172E+03 0.776E+02 0.369E+02 0.175E+03 -.778E+02 -.378E+02 -.284E+01 -.175E+00 0.897E+00 0.358E-03 -.779E-03 0.201E-03
0.105E+03 -.876E+02 -.139E+03 -.107E+03 0.891E+02 0.141E+03 0.164E+01 -.138E+01 -.265E+01 -.206E-03 -.141E-02 0.117E-02
-.647E+02 -.165E+03 0.638E+02 0.708E+02 0.165E+03 -.652E+02 -.623E+01 -.755E+00 0.167E+01 0.272E-03 0.128E-02 -.147E-03
0.108E+02 0.426E+02 -.270E+02 -.108E+02 -.454E+02 0.289E+02 0.541E-01 0.272E+01 -.176E+01 -.478E-04 -.216E-04 0.496E-04
0.459E+02 0.157E+02 0.277E+02 -.484E+02 -.156E+02 -.298E+02 0.248E+01 -.115E+00 0.200E+01 -.143E-04 -.129E-05 0.556E-04
-.309E+02 0.231E+02 0.419E+02 0.322E+02 -.245E+02 -.447E+02 -.119E+01 0.117E+01 0.277E+01 0.566E-05 -.420E-04 -.173E-04
-.461E+02 0.784E+01 -.288E+02 0.482E+02 -.783E+01 0.310E+02 -.206E+01 -.574E-01 -.233E+01 0.318E-04 -.206E-05 0.491E-04
0.514E+02 -.147E+02 -.127E+02 -.545E+02 0.152E+02 0.126E+02 0.313E+01 -.520E+00 0.533E-01 -.973E-05 -.241E-04 0.119E-03
-.838E+01 -.248E+02 -.487E+02 0.976E+01 0.261E+02 0.512E+02 -.139E+01 -.130E+01 -.254E+01 -.540E-04 -.219E-04 0.615E-04
0.242E+00 -.407E+02 0.194E+02 0.137E+01 0.440E+02 -.215E+02 -.227E+01 -.303E+01 0.243E+01 -.223E-04 0.289E-04 0.382E-04
-.559E+01 -.287E+02 0.465E+02 0.515E+01 0.299E+02 -.490E+02 -.151E+00 -.115E+01 0.290E+01 -.321E-04 0.937E-04 -.344E-04
-.378E+02 -.345E+02 -.190E+02 0.398E+02 0.362E+02 0.209E+02 -.206E+01 -.163E+01 -.178E+01 -.414E-04 0.520E-04 0.160E-04
0.306E+02 -.319E+02 -.320E+01 -.328E+02 0.304E+02 0.506E+01 0.275E+01 0.280E+01 -.255E+01 0.155E-04 0.260E-03 -.295E-04
-----------------------------------------------------------------------------------------------
0.312E+01 -.162E+02 -.131E+02 0.284E-13 -.146E-12 0.568E-13 -.313E+01 0.162E+02 0.131E+02 0.642E-04 0.803E-03 0.396E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70537 2.25987 4.91372 -0.254762 -0.080945 0.082675
5.54538 4.72116 4.11482 0.249533 0.151478 -0.075909
3.23729 3.52974 6.77280 -0.044718 -0.027271 0.153058
3.56741 5.80933 5.33713 0.239751 -0.467371 -0.038225
3.30103 2.22743 5.76980 0.172501 0.024286 -0.114725
5.97306 3.20673 4.48420 0.401475 -0.386627 -0.053291
2.94553 5.14501 6.71661 0.109585 0.114878 -0.193461
4.95586 6.20876 4.45531 -0.079162 -0.640174 0.213901
3.27573 0.98827 6.57869 0.020708 -0.039823 0.098114
2.14815 2.28332 4.83817 -0.064606 -0.018677 -0.118211
6.52910 2.65281 3.23115 0.130089 -0.204691 -0.018000
6.96133 3.23287 5.60625 -0.036103 -0.040039 -0.041322
1.47659 5.39204 6.69102 0.049291 -0.001720 -0.004994
3.59841 5.75754 7.90673 -0.020688 -0.020012 -0.018242
3.72804 8.01870 4.54237 -0.656284 0.267479 0.347014
4.95472 6.79550 3.07268 -0.585941 0.068154 0.371496
5.90638 6.97768 5.30508 -0.122325 0.009601 0.098972
3.29149 7.51842 4.97405 0.491656 1.291475 -0.688851
-----------------------------------------------------------------------------------
total drift: -0.006892 0.001969 -0.004759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4842052604 eV
energy without entropy= -90.4978282742 energy(sigma->0) = -90.48874626
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.216
2 1.235 2.995 0.005 4.234
3 1.238 2.971 0.005 4.214
4 1.237 2.965 0.005 4.207
5 0.674 0.961 0.305 1.940
6 0.673 0.971 0.323 1.966
7 0.672 0.953 0.303 1.929
8 0.669 0.927 0.292 1.889
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
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 0.149 0.001 0.000 0.150
17 0.152 0.001 0.000 0.152
18 0.146 0.002 0.000 0.147
--------------------------------------------------
tot 9.15 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.913
User time (sec): 160.165
System time (sec): 0.748
Elapsed time (sec): 161.101
Maximum memory used (kb): 889180.
Average memory used (kb): N/A
Minor page faults: 148014
Major page faults: 0
Voluntary context switches: 3373