./iterations/neb0_image04_iter234_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:25:09
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 0.465 0.260 0.491- 6 1.63 5 1.64
2 0.552 0.504 0.425- 6 1.63 8 1.65
3 0.288 0.347 0.677- 5 1.64 7 1.64
4 0.253 0.582 0.556- 18 0.97 7 1.66
5 0.325 0.230 0.570- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.596 0.349 0.447- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.246 0.503 0.703- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.576 0.665 0.400- 16 1.50 15 1.50 17 1.50 2 1.65
9 0.343 0.103 0.646- 5 1.49
10 0.217 0.215 0.468- 5 1.49
11 0.647 0.291 0.321- 6 1.48
12 0.699 0.343 0.553- 6 1.48
13 0.106 0.514 0.753- 7 1.49
14 0.345 0.559 0.799- 7 1.49
15 0.448 0.737 0.432- 8 1.50
16 0.615 0.691 0.258- 8 1.50
17 0.687 0.716 0.487- 8 1.50
18 0.203 0.664 0.547- 4 0.97
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)
0.465167850 0.260411750 0.490553760
0.552434490 0.503978490 0.424775270
0.288058370 0.346979310 0.677219570
0.252685130 0.581656680 0.556345290
0.325004800 0.229524990 0.569541290
0.595611810 0.348537920 0.446973660
0.245563320 0.503338890 0.702682380
0.575623030 0.665232770 0.399667120
0.342787430 0.103031340 0.646153470
0.217229490 0.214895110 0.467863370
0.646938530 0.290806930 0.320570160
0.698926810 0.342907360 0.553137140
0.106170080 0.513566580 0.753241620
0.344921620 0.559054130 0.798896050
0.448341580 0.737298900 0.431523870
0.615078740 0.690902910 0.257719810
0.686694650 0.716002180 0.487200520
0.202848260 0.664391590 0.546993860
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)
0.46516785 0.26041175 0.49055376
0.55243449 0.50397849 0.42477527
0.28805837 0.34697931 0.67721957
0.25268513 0.58165668 0.55634529
0.32500480 0.22952499 0.56954129
0.59561181 0.34853792 0.44697366
0.24556332 0.50333889 0.70268238
0.57562303 0.66523277 0.39966712
0.34278743 0.10303134 0.64615347
0.21722949 0.21489511 0.46786337
0.64693853 0.29080693 0.32057016
0.69892681 0.34290736 0.55313714
0.10617008 0.51356658 0.75324162
0.34492162 0.55905413 0.79889605
0.44834158 0.73729890 0.43152387
0.61507874 0.69090291 0.25771981
0.68669465 0.71600218 0.48720052
0.20284826 0.66439159 0.54699386
position of ions in cartesian coordinates (Angst):
4.65167850 2.60411750 4.90553760
5.52434490 5.03978490 4.24775270
2.88058370 3.46979310 6.77219570
2.52685130 5.81656680 5.56345290
3.25004800 2.29524990 5.69541290
5.95611810 3.48537920 4.46973660
2.45563320 5.03338890 7.02682380
5.75623030 6.65232770 3.99667120
3.42787430 1.03031340 6.46153470
2.17229490 2.14895110 4.67863370
6.46938530 2.90806930 3.20570160
6.98926810 3.42907360 5.53137140
1.06170080 5.13566580 7.53241620
3.44921620 5.59054130 7.98896050
4.48341580 7.37298900 4.31523870
6.15078740 6.90902910 2.57719810
6.86694650 7.16002180 4.87200520
2.02848260 6.64391590 5.46993860
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4072 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3676727E+03 (-0.1429402E+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 = 896.31474348
-Hartree energ DENC = -2690.08475789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82477911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00252071
eigenvalues EBANDS = -271.10939946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.67270394 eV
energy without entropy = 367.67018323 energy(sigma->0) = 367.67186371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3662105E+03 (-0.3548390E+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 = 896.31474348
-Hartree energ DENC = -2690.08475789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82477911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00475091
eigenvalues EBANDS = -637.32213554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.46219806 eV
energy without entropy = 1.45744715 energy(sigma->0) = 1.46061442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9747843E+02 (-0.9718972E+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 = 896.31474348
-Hartree energ DENC = -2690.08475789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82477911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02625361
eigenvalues EBANDS = -734.82206355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01622725 eV
energy without entropy = -96.04248086 energy(sigma->0) = -96.02497845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4278951E+01 (-0.4270013E+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 = 896.31474348
-Hartree energ DENC = -2690.08475789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82477911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03035107
eigenvalues EBANDS = -739.10511179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29517803 eV
energy without entropy = -100.32552910 energy(sigma->0) = -100.30529505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8389761E-01 (-0.8386503E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6838010 magnetization
Broyden mixing:
rms(total) = 0.22339E+01 rms(broyden)= 0.22329E+01
rms(prec ) = 0.27473E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2690.08475789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82477911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03019491
eigenvalues EBANDS = -739.18885324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37907564 eV
energy without entropy = -100.40927055 energy(sigma->0) = -100.38914061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8701225E+01 (-0.3119466E+01)
number of electron 49.9999948 magnetization
augmentation part 2.1186936 magnetization
Broyden mixing:
rms(total) = 0.11723E+01 rms(broyden)= 0.11719E+01
rms(prec ) = 0.13108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2794.30886208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59075049
PAW double counting = 3116.09312095 -3054.52627187
entropy T*S EENTRO = 0.02643713
eigenvalues EBANDS = -631.50292025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67785096 eV
energy without entropy = -91.70428809 energy(sigma->0) = -91.68666334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8609237E+00 (-0.1789203E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0359946 magnetization
Broyden mixing:
rms(total) = 0.48478E+00 rms(broyden)= 0.48468E+00
rms(prec ) = 0.59634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.1143 1.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2820.85531903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68997894
PAW double counting = 4744.09511050 -4682.64619470
entropy T*S EENTRO = 0.02582951
eigenvalues EBANDS = -606.07622715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81692725 eV
energy without entropy = -90.84275676 energy(sigma->0) = -90.82553709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4125481E+00 (-0.5472568E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0544164 magnetization
Broyden mixing:
rms(total) = 0.17694E+00 rms(broyden)= 0.17691E+00
rms(prec ) = 0.24384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
2.1256 1.0696 1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2837.00722953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97532944
PAW double counting = 5469.87297304 -5408.43798439
entropy T*S EENTRO = 0.02455255
eigenvalues EBANDS = -590.78191498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40437918 eV
energy without entropy = -90.42893173 energy(sigma->0) = -90.41256336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9152021E-01 (-0.1586831E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0634603 magnetization
Broyden mixing:
rms(total) = 0.55882E-01 rms(broyden)= 0.55810E-01
rms(prec ) = 0.10740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.2584 1.1331 1.1331 0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2851.74777201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91451148
PAW double counting = 5787.92597779 -5726.53993095
entropy T*S EENTRO = 0.02635067
eigenvalues EBANDS = -576.84189062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31285897 eV
energy without entropy = -90.33920963 energy(sigma->0) = -90.32164252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1368161E-01 (-0.3530149E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0549502 magnetization
Broyden mixing:
rms(total) = 0.34646E-01 rms(broyden)= 0.34632E-01
rms(prec ) = 0.70706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
2.1479 1.8787 1.0525 1.0525 0.7601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2858.25712472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21736345
PAW double counting = 5829.95076538 -5768.58532595
entropy T*S EENTRO = 0.02462237
eigenvalues EBANDS = -570.59937256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29917736 eV
energy without entropy = -90.32379973 energy(sigma->0) = -90.30738482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1517144E-02 (-0.1208888E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0500213 magnetization
Broyden mixing:
rms(total) = 0.20526E-01 rms(broyden)= 0.20518E-01
rms(prec ) = 0.44946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
2.4272 2.4272 1.1181 1.1181 0.8170 0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2863.12819466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35076991
PAW double counting = 5799.99004870 -5738.60698566
entropy T*S EENTRO = 0.02446180
eigenvalues EBANDS = -565.88068926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30069450 eV
energy without entropy = -90.32515630 energy(sigma->0) = -90.30884844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3649698E-02 (-0.4250328E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0534918 magnetization
Broyden mixing:
rms(total) = 0.12267E-01 rms(broyden)= 0.12252E-01
rms(prec ) = 0.26961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
2.5375 2.5375 1.1676 1.1676 1.0271 0.7853 0.7853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2865.89888709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39524177
PAW double counting = 5760.76616614 -5699.35524225
entropy T*S EENTRO = 0.02493649
eigenvalues EBANDS = -563.18645393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30434420 eV
energy without entropy = -90.32928069 energy(sigma->0) = -90.31265636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) :-0.3054763E-02 (-0.1004257E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0536977 magnetization
Broyden mixing:
rms(total) = 0.10250E-01 rms(broyden)= 0.10239E-01
rms(prec ) = 0.20046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
3.3690 2.3661 1.8999 1.1557 1.1557 1.0031 0.7445 0.7445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2867.34407954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42106200
PAW double counting = 5752.34237002 -5690.92475406
entropy T*S EENTRO = 0.02447484
eigenvalues EBANDS = -561.77636690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30739896 eV
energy without entropy = -90.33187381 energy(sigma->0) = -90.31555724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 777
total energy-change (2. order) :-0.3874327E-02 (-0.2399282E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0518298 magnetization
Broyden mixing:
rms(total) = 0.70509E-02 rms(broyden)= 0.70332E-02
rms(prec ) = 0.12254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
3.9284 2.4556 2.0927 1.1159 1.1159 0.9497 0.8701 0.7045 0.7045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2869.40016074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46561601
PAW double counting = 5760.20230928 -5698.78479579
entropy T*S EENTRO = 0.02489409
eigenvalues EBANDS = -559.76903083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31127329 eV
energy without entropy = -90.33616738 energy(sigma->0) = -90.31957132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1380998E-02 (-0.3191156E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0520443 magnetization
Broyden mixing:
rms(total) = 0.39981E-02 rms(broyden)= 0.39928E-02
rms(prec ) = 0.75549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
4.5158 2.4481 2.4481 1.1206 1.1206 1.2263 1.2263 0.9717 0.7142 0.7142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2869.42884744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45153691
PAW double counting = 5755.46393192 -5694.04347115
entropy T*S EENTRO = 0.02464514
eigenvalues EBANDS = -559.73034433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31265429 eV
energy without entropy = -90.33729943 energy(sigma->0) = -90.32086933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 710
total energy-change (2. order) :-0.2866173E-02 (-0.1003457E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0530400 magnetization
Broyden mixing:
rms(total) = 0.41270E-02 rms(broyden)= 0.41239E-02
rms(prec ) = 0.60377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6845
5.4974 2.6711 2.1934 1.6611 1.1033 1.1033 0.9692 0.9692 0.9391 0.7112
0.7112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2869.70249380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44631483
PAW double counting = 5755.59719381 -5694.17681027
entropy T*S EENTRO = 0.02471389
eigenvalues EBANDS = -559.45433359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31552046 eV
energy without entropy = -90.34023435 energy(sigma->0) = -90.32375842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.5367190E-03 (-0.1165237E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0528162 magnetization
Broyden mixing:
rms(total) = 0.29087E-02 rms(broyden)= 0.29069E-02
rms(prec ) = 0.42874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
5.8594 2.8772 2.2850 1.7748 1.0386 1.0386 1.1566 1.1566 1.0064 0.9207
0.7091 0.7091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2869.66900111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44138014
PAW double counting = 5755.11678992 -5693.69683372
entropy T*S EENTRO = 0.02462404
eigenvalues EBANDS = -559.48291113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31605718 eV
energy without entropy = -90.34068122 energy(sigma->0) = -90.32426519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.7182572E-03 (-0.2642381E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0526994 magnetization
Broyden mixing:
rms(total) = 0.13674E-02 rms(broyden)= 0.13634E-02
rms(prec ) = 0.20931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7578
6.4285 3.0316 2.5592 1.8146 1.0343 1.0343 1.3823 1.1530 1.1530 0.9209
0.9209 0.7095 0.7095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2869.71801459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44084945
PAW double counting = 5757.21326000 -5695.79351174
entropy T*S EENTRO = 0.02466512
eigenvalues EBANDS = -559.43391834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31677544 eV
energy without entropy = -90.34144056 energy(sigma->0) = -90.32499714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4385959E-03 (-0.5813453E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0525109 magnetization
Broyden mixing:
rms(total) = 0.11381E-02 rms(broyden)= 0.11378E-02
rms(prec ) = 0.15169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8177
6.9967 3.6343 2.5201 2.2577 1.5222 0.9927 0.9927 1.1196 1.1196 0.7086
0.7086 0.9803 0.9803 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2869.74723728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44244381
PAW double counting = 5758.10445931 -5696.68534832
entropy T*S EENTRO = 0.02466601
eigenvalues EBANDS = -559.40609224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31721403 eV
energy without entropy = -90.34188004 energy(sigma->0) = -90.32543604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1304319E-03 (-0.1179731E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0525178 magnetization
Broyden mixing:
rms(total) = 0.72586E-03 rms(broyden)= 0.72579E-03
rms(prec ) = 0.96959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
7.3858 4.0211 2.5465 2.2877 1.5846 1.5846 1.0462 1.0462 1.1391 1.1391
1.0040 0.9662 0.9187 0.7090 0.7090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2869.72092594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44071487
PAW double counting = 5757.28055408 -5695.86114697
entropy T*S EENTRO = 0.02465904
eigenvalues EBANDS = -559.43109422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31734446 eV
energy without entropy = -90.34200351 energy(sigma->0) = -90.32556415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.9045064E-04 (-0.2268170E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0526170 magnetization
Broyden mixing:
rms(total) = 0.25745E-03 rms(broyden)= 0.25630E-03
rms(prec ) = 0.36761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8935
7.6452 4.5145 2.5953 2.5953 1.8593 1.0383 1.0383 1.4472 1.1066 1.1066
1.0784 1.0784 0.7092 0.7092 0.9316 0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2869.70354470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44004844
PAW double counting = 5756.63418975 -5695.21451031
entropy T*S EENTRO = 0.02465896
eigenvalues EBANDS = -559.44817173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31743492 eV
energy without entropy = -90.34209388 energy(sigma->0) = -90.32565457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2497542E-04 (-0.4287801E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0525980 magnetization
Broyden mixing:
rms(total) = 0.32448E-03 rms(broyden)= 0.32437E-03
rms(prec ) = 0.40821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8794
7.7532 4.6035 2.7576 2.5805 1.9112 1.0620 1.0620 1.4102 1.1798 1.1798
1.1446 1.1446 0.9243 0.9243 0.8947 0.7089 0.7089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2869.70619664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44032755
PAW double counting = 5756.56232579 -5695.14271834
entropy T*S EENTRO = 0.02465461
eigenvalues EBANDS = -559.44574753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31745989 eV
energy without entropy = -90.34211450 energy(sigma->0) = -90.32567809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5406490E-05 (-0.1032904E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0525980 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.31474348
-Hartree energ DENC = -2869.70758022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44040234
PAW double counting = 5756.63032867 -5695.21072721
entropy T*S EENTRO = 0.02465534
eigenvalues EBANDS = -559.44443889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31746530 eV
energy without entropy = -90.34212063 energy(sigma->0) = -90.32568374
--------------------------------------------------------------------------------------------------------
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 -79.6374 2 -79.5960 3 -79.6582 4 -79.5032 5 -93.0620
6 -93.0201 7 -92.9613 8 -92.6764 9 -39.5588 10 -39.5753
11 -39.5921 12 -39.6081 13 -39.5721 14 -39.4672 15 -39.5569
16 -39.5862 17 -39.5516 18 -43.9194
E-fermi : -5.6894 XC(G=0): -2.6684 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1757 2.00000
2 -23.9140 2.00000
3 -23.6008 2.00000
4 -23.2922 2.00000
5 -14.1134 2.00000
6 -13.3892 2.00000
7 -12.4692 2.00000
8 -11.4675 2.00000
9 -10.4252 2.00000
10 -9.8581 2.00000
11 -9.3838 2.00000
12 -9.3103 2.00000
13 -8.7734 2.00000
14 -8.6671 2.00000
15 -8.4448 2.00000
16 -8.0230 2.00000
17 -7.8394 2.00000
18 -7.3068 2.00000
19 -7.1831 2.00000
20 -7.1080 2.00000
21 -6.6878 2.00000
22 -6.3743 2.00001
23 -6.1843 2.00260
24 -5.8767 2.03442
25 -5.8423 1.96055
26 -0.0866 0.00000
27 0.1707 0.00000
28 0.4972 0.00000
29 0.6495 0.00000
30 0.9678 0.00000
31 1.1671 0.00000
32 1.4015 0.00000
33 1.5035 0.00000
34 1.6089 0.00000
35 1.7563 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1762 2.00000
2 -23.9145 2.00000
3 -23.6012 2.00000
4 -23.2928 2.00000
5 -14.1136 2.00000
6 -13.3896 2.00000
7 -12.4695 2.00000
8 -11.4684 2.00000
9 -10.4236 2.00000
10 -9.8593 2.00000
11 -9.3838 2.00000
12 -9.3136 2.00000
13 -8.7732 2.00000
14 -8.6654 2.00000
15 -8.4455 2.00000
16 -8.0243 2.00000
17 -7.8402 2.00000
18 -7.3063 2.00000
19 -7.1828 2.00000
20 -7.1101 2.00000
21 -6.6893 2.00000
22 -6.3765 2.00001
23 -6.1849 2.00256
24 -5.8739 2.03020
25 -5.8480 1.97633
26 0.1143 0.00000
27 0.2252 0.00000
28 0.4723 0.00000
29 0.5666 0.00000
30 0.8992 0.00000
31 1.0176 0.00000
32 1.3682 0.00000
33 1.4571 0.00000
34 1.6419 0.00000
35 1.6509 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1762 2.00000
2 -23.9144 2.00000
3 -23.6013 2.00000
4 -23.2929 2.00000
5 -14.1132 2.00000
6 -13.3896 2.00000
7 -12.4708 2.00000
8 -11.4682 2.00000
9 -10.4204 2.00000
10 -9.8607 2.00000
11 -9.3903 2.00000
12 -9.3105 2.00000
13 -8.7729 2.00000
14 -8.6609 2.00000
15 -8.4468 2.00000
16 -8.0245 2.00000
17 -7.8450 2.00000
18 -7.3020 2.00000
19 -7.1874 2.00000
20 -7.1086 2.00000
21 -6.6879 2.00000
22 -6.3734 2.00001
23 -6.1871 2.00244
24 -5.8777 2.03590
25 -5.8396 1.95279
26 -0.0105 0.00000
27 0.2538 0.00000
28 0.4892 0.00000
29 0.6939 0.00000
30 0.8687 0.00000
31 1.0235 0.00000
32 1.1346 0.00000
33 1.5632 0.00000
34 1.6830 0.00000
35 1.7726 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1763 2.00000
2 -23.9144 2.00000
3 -23.6012 2.00000
4 -23.2928 2.00000
5 -14.1136 2.00000
6 -13.3895 2.00000
7 -12.4696 2.00000
8 -11.4682 2.00000
9 -10.4252 2.00000
10 -9.8586 2.00000
11 -9.3842 2.00000
12 -9.3109 2.00000
13 -8.7736 2.00000
14 -8.6674 2.00000
15 -8.4453 2.00000
16 -8.0242 2.00000
17 -7.8399 2.00000
18 -7.3073 2.00000
19 -7.1831 2.00000
20 -7.1094 2.00000
21 -6.6886 2.00000
22 -6.3747 2.00001
23 -6.1853 2.00254
24 -5.8768 2.03459
25 -5.8438 1.96503
26 -0.0343 0.00000
27 0.1981 0.00000
28 0.5561 0.00000
29 0.6904 0.00000
30 0.7293 0.00000
31 1.2386 0.00000
32 1.3577 0.00000
33 1.4468 0.00000
34 1.5967 0.00000
35 1.6535 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1761 2.00000
2 -23.9145 2.00000
3 -23.6012 2.00000
4 -23.2929 2.00000
5 -14.1132 2.00000
6 -13.3897 2.00000
7 -12.4707 2.00000
8 -11.4684 2.00000
9 -10.4184 2.00000
10 -9.8614 2.00000
11 -9.3898 2.00000
12 -9.3134 2.00000
13 -8.7721 2.00000
14 -8.6588 2.00000
15 -8.4469 2.00000
16 -8.0253 2.00000
17 -7.8453 2.00000
18 -7.3008 2.00000
19 -7.1865 2.00000
20 -7.1101 2.00000
21 -6.6885 2.00000
22 -6.3751 2.00001
23 -6.1870 2.00244
24 -5.8743 2.03073
25 -5.8442 1.96616
26 0.1827 0.00000
27 0.3096 0.00000
28 0.5096 0.00000
29 0.5787 0.00000
30 0.8350 0.00000
31 1.0012 0.00000
32 1.2004 0.00000
33 1.3979 0.00000
34 1.4494 0.00000
35 1.7055 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1761 2.00000
2 -23.9144 2.00000
3 -23.6012 2.00000
4 -23.2928 2.00000
5 -14.1132 2.00000
6 -13.3895 2.00000
7 -12.4709 2.00000
8 -11.4681 2.00000
9 -10.4201 2.00000
10 -9.8609 2.00000
11 -9.3901 2.00000
12 -9.3107 2.00000
13 -8.7725 2.00000
14 -8.6606 2.00000
15 -8.4468 2.00000
16 -8.0252 2.00000
17 -7.8449 2.00000
18 -7.3019 2.00000
19 -7.1868 2.00000
20 -7.1091 2.00000
21 -6.6877 2.00000
22 -6.3731 2.00001
23 -6.1876 2.00241
24 -5.8771 2.03501
25 -5.8404 1.95516
26 0.0097 0.00000
27 0.3082 0.00000
28 0.5087 0.00000
29 0.6958 0.00000
30 0.8596 0.00000
31 0.9688 0.00000
32 1.2924 0.00000
33 1.4183 0.00000
34 1.5461 0.00000
35 1.6175 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1763 2.00000
2 -23.9144 2.00000
3 -23.6011 2.00000
4 -23.2928 2.00000
5 -14.1136 2.00000
6 -13.3895 2.00000
7 -12.4696 2.00000
8 -11.4684 2.00000
9 -10.4232 2.00000
10 -9.8595 2.00000
11 -9.3837 2.00000
12 -9.3140 2.00000
13 -8.7728 2.00000
14 -8.6652 2.00000
15 -8.4455 2.00000
16 -8.0251 2.00000
17 -7.8400 2.00000
18 -7.3059 2.00000
19 -7.1823 2.00000
20 -7.1106 2.00000
21 -6.6892 2.00000
22 -6.3762 2.00001
23 -6.1851 2.00255
24 -5.8731 2.02889
25 -5.8487 1.97832
26 0.1073 0.00000
27 0.2576 0.00000
28 0.5606 0.00000
29 0.6664 0.00000
30 0.9284 0.00000
31 0.9562 0.00000
32 1.2469 0.00000
33 1.3607 0.00000
34 1.5144 0.00000
35 1.6497 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1757 2.00000
2 -23.9141 2.00000
3 -23.6008 2.00000
4 -23.2925 2.00000
5 -14.1130 2.00000
6 -13.3894 2.00000
7 -12.4705 2.00000
8 -11.4681 2.00000
9 -10.4179 2.00000
10 -9.8613 2.00000
11 -9.3894 2.00000
12 -9.3133 2.00000
13 -8.7714 2.00000
14 -8.6583 2.00000
15 -8.4465 2.00000
16 -8.0257 2.00000
17 -7.8448 2.00000
18 -7.2999 2.00000
19 -7.1854 2.00000
20 -7.1099 2.00000
21 -6.6878 2.00000
22 -6.3742 2.00001
23 -6.1870 2.00244
24 -5.8731 2.02885
25 -5.8445 1.96699
26 0.1661 0.00000
27 0.3516 0.00000
28 0.5694 0.00000
29 0.5998 0.00000
30 0.8900 0.00000
31 1.0566 0.00000
32 1.1445 0.00000
33 1.3352 0.00000
34 1.5218 0.00000
35 1.5956 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
13.674 -16.754 -0.028 -0.017 0.004 0.036 0.022 -0.005
-16.754 20.558 0.036 0.022 -0.005 -0.045 -0.028 0.006
-0.028 0.036 -10.239 0.021 -0.054 12.646 -0.027 0.072
-0.017 0.022 0.021 -10.234 0.058 -0.027 12.639 -0.078
0.004 -0.005 -0.054 0.058 -10.334 0.072 -0.078 12.772
0.036 -0.045 12.646 -0.027 0.072 -15.538 0.037 -0.097
0.022 -0.028 -0.027 12.639 -0.078 0.037 -15.527 0.104
-0.005 0.006 0.072 -0.078 12.772 -0.097 0.104 -15.707
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.099 0.059 -0.013 0.040 0.024 -0.005
0.583 0.140 0.091 0.057 -0.012 0.017 0.011 -0.002
0.099 0.091 2.286 -0.046 0.111 0.287 -0.029 0.074
0.059 0.057 -0.046 2.286 -0.116 -0.029 0.281 -0.079
-0.013 -0.012 0.111 -0.116 2.477 0.074 -0.079 0.416
0.040 0.017 0.287 -0.029 0.074 0.041 -0.008 0.021
0.024 0.011 -0.029 0.281 -0.079 -0.008 0.040 -0.022
-0.005 -0.002 0.074 -0.079 0.416 0.021 -0.022 0.078
------------------------ 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 258.34750 997.22915 -359.26395 -47.82106 -151.78898 -564.04978
Hartree 1000.12918 1396.65547 472.92783 -22.54181 -99.12311 -408.93822
E(xc) -204.37414 -203.39637 -204.50234 -0.12096 -0.16029 -0.32804
Local -1847.01260 -2936.42480 -707.91499 60.03363 244.48731 961.50682
n-local 16.27935 15.87361 15.96876 -0.59162 0.15387 0.60860
augment 7.90567 6.06174 8.13165 0.72857 0.29036 0.32924
Kinetic 758.02398 713.41393 764.45005 10.26149 6.20948 10.54537
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1680096 -3.0542216 -2.6699302 -0.0517583 0.0686513 -0.3260170
in kB -5.0757132 -4.8934045 -4.2777016 -0.0829260 0.1099915 -0.5223371
external PRESSURE = -4.7489398 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.159E+03 0.620E+02 0.476E+02 -.170E+03 -.691E+02 -.153E+01 0.115E+02 0.721E+01 0.555E-04 -.131E-02 -.371E-03
-.500E+02 -.649E+02 0.700E+02 0.361E+02 0.646E+02 -.694E+02 0.139E+02 0.608E+00 -.676E+00 0.286E-03 -.628E-05 0.982E-04
0.654E+02 0.830E+02 -.165E+03 -.640E+02 -.906E+02 0.182E+03 -.157E+01 0.772E+01 -.164E+02 -.126E-03 -.118E-05 0.245E-03
0.688E+02 -.114E+03 0.842E+02 -.468E+02 0.951E+02 -.108E+03 -.220E+02 0.191E+02 0.243E+02 0.828E-04 -.903E-04 0.437E-03
0.860E+02 0.154E+03 0.757E+01 -.881E+02 -.157E+03 -.807E+01 0.222E+01 0.284E+01 0.421E+00 0.758E-03 -.172E-03 -.413E-03
-.157E+03 0.693E+02 0.401E+02 0.161E+03 -.703E+02 -.406E+02 -.387E+01 0.931E+00 0.486E+00 -.356E-03 -.185E-02 0.360E-03
0.679E+02 -.725E+02 -.153E+03 -.691E+02 0.750E+02 0.155E+03 0.126E+01 -.240E+01 -.224E+01 -.656E-04 0.150E-03 -.214E-04
-.489E+02 -.142E+03 0.471E+02 0.496E+02 0.146E+03 -.477E+02 -.668E+00 -.366E+01 0.698E+00 0.677E-04 0.140E-02 -.109E-03
0.226E+01 0.451E+02 -.238E+02 -.188E+01 -.477E+02 0.254E+02 -.387E+00 0.268E+01 -.163E+01 0.371E-04 -.951E-04 -.140E-04
0.393E+02 0.209E+02 0.312E+02 -.416E+02 -.212E+02 -.333E+02 0.228E+01 0.313E+00 0.217E+01 0.242E-04 -.577E-04 -.348E-04
-.275E+02 0.228E+02 0.413E+02 0.286E+02 -.241E+02 -.442E+02 -.110E+01 0.126E+01 0.273E+01 0.195E-04 -.206E-03 -.369E-04
-.430E+02 0.947E+01 -.272E+02 0.453E+02 -.963E+01 0.296E+02 -.222E+01 0.114E+00 -.228E+01 0.653E-04 -.123E-03 0.568E-04
0.434E+02 -.841E+01 -.279E+02 -.465E+02 0.854E+01 0.291E+02 0.297E+01 -.221E+00 -.105E+01 -.106E-04 -.429E-05 0.140E-04
-.193E+02 -.233E+02 -.428E+02 0.213E+02 0.244E+02 0.448E+02 -.212E+01 -.117E+01 -.202E+01 -.135E-04 0.497E-04 0.119E-04
0.173E+02 -.345E+02 0.456E+01 -.197E+02 0.359E+02 -.395E+01 0.265E+01 -.144E+01 -.680E+00 -.332E-04 0.190E-03 0.353E-04
-.146E+02 -.183E+02 0.393E+02 0.153E+02 0.187E+02 -.422E+02 -.818E+00 -.543E+00 0.292E+01 0.247E-04 0.163E-03 -.697E-04
-.317E+02 -.248E+02 -.160E+02 0.339E+02 0.258E+02 0.178E+02 -.224E+01 -.103E+01 -.175E+01 -.209E-04 0.122E-03 0.815E-07
0.567E+02 -.897E+02 0.153E+02 -.608E+02 0.967E+02 -.163E+02 0.416E+01 -.707E+01 0.105E+01 0.915E-04 -.673E-04 0.704E-04
-----------------------------------------------------------------------------------------------
0.911E+01 -.296E+02 -.132E+02 -.568E-13 0.114E-12 -.213E-13 -.912E+01 0.296E+02 0.132E+02 0.887E-03 -.191E-02 0.259E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65168 2.60412 4.90554 -0.022425 -0.055399 0.055091
5.52434 5.03978 4.24775 0.032684 0.269914 -0.111694
2.88058 3.46979 6.77220 -0.096912 0.110161 0.033010
2.52685 5.81657 5.56345 0.020391 -0.039642 0.106254
3.25005 2.29525 5.69541 0.085760 -0.179189 -0.077704
5.95612 3.48538 4.46974 -0.059493 -0.013485 -0.035177
2.45563 5.03339 7.02682 0.071352 0.151297 -0.181146
5.75623 6.65233 3.99667 0.005463 0.039299 0.099704
3.42787 1.03031 6.46153 -0.005906 0.042861 0.007913
2.17229 2.14895 4.67863 -0.020417 0.052655 0.004478
6.46939 2.90807 3.20570 0.033742 -0.025917 -0.126339
6.98927 3.42907 5.53137 0.076949 -0.045142 0.149659
1.06170 5.13567 7.53242 -0.049341 -0.092122 0.158206
3.44922 5.59054 7.98896 -0.068034 0.002845 0.012010
4.48342 7.37299 4.31524 0.172361 -0.045786 -0.061146
6.15079 6.90903 2.57720 -0.054295 -0.056852 0.011216
6.86695 7.16002 4.87201 -0.118955 -0.064326 -0.028274
2.02848 6.64392 5.46994 -0.002923 -0.051171 -0.016061
-----------------------------------------------------------------------------------
total drift: -0.003902 0.000797 -0.002831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3174652973 eV
energy without entropy= -90.3421206347 energy(sigma->0) = -90.32568374
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.222
2 1.231 2.983 0.004 4.219
3 1.234 2.980 0.005 4.219
4 1.244 2.946 0.010 4.201
5 0.670 0.957 0.312 1.939
6 0.669 0.966 0.320 1.955
7 0.674 0.959 0.299 1.932
8 0.684 0.971 0.202 1.857
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.76 1.16 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 156.759
User time (sec): 155.956
System time (sec): 0.804
Elapsed time (sec): 156.894
Maximum memory used (kb): 891188.
Average memory used (kb): N/A
Minor page faults: 146285
Major page faults: 0
Voluntary context switches: 3095