./iterations/neb0_image05_iter184_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:04:21
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 0.473 0.238 0.487- 6 1.64 5 1.65
2 0.547 0.496 0.490- 6 1.65 8 1.65
3 0.290 0.363 0.645- 5 1.63 7 1.64
4 0.209 0.591 0.521- 18 0.97 7 1.65
5 0.328 0.226 0.564- 10 1.49 9 1.50 3 1.63 1 1.65
6 0.598 0.342 0.465- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.252 0.522 0.664- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.557 0.653 0.438- 17 1.49 16 1.49 15 1.49 2 1.65
9 0.339 0.115 0.664- 5 1.50
10 0.225 0.200 0.460- 5 1.49
11 0.646 0.330 0.324- 6 1.49
12 0.706 0.313 0.564- 6 1.49
13 0.135 0.524 0.755- 7 1.48
14 0.368 0.594 0.721- 7 1.48
15 0.461 0.726 0.526- 8 1.49
16 0.517 0.668 0.295- 8 1.49
17 0.695 0.705 0.454- 8 1.49
18 0.264 0.667 0.494- 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)
0.473266560 0.238272730 0.487026790
0.546845450 0.496326990 0.489806930
0.290106130 0.362904070 0.644587540
0.209015530 0.590985840 0.520986130
0.328355830 0.226031050 0.564442220
0.598445850 0.342142770 0.464754270
0.252012210 0.521530790 0.664497690
0.556744090 0.652573170 0.438143540
0.339139200 0.114607720 0.663684430
0.224604450 0.200409110 0.460188040
0.645811710 0.330218510 0.323701700
0.706237950 0.313351180 0.564099470
0.134621100 0.523619400 0.754534880
0.368367290 0.594254690 0.720959930
0.461073450 0.726273520 0.525664020
0.516893420 0.667632960 0.295382520
0.694982070 0.704669920 0.454476450
0.263563700 0.666713550 0.494121590
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)
0.47326656 0.23827273 0.48702679
0.54684545 0.49632699 0.48980693
0.29010613 0.36290407 0.64458754
0.20901553 0.59098584 0.52098613
0.32835583 0.22603105 0.56444222
0.59844585 0.34214277 0.46475427
0.25201221 0.52153079 0.66449769
0.55674409 0.65257317 0.43814354
0.33913920 0.11460772 0.66368443
0.22460445 0.20040911 0.46018804
0.64581171 0.33021851 0.32370170
0.70623795 0.31335118 0.56409947
0.13462110 0.52361940 0.75453488
0.36836729 0.59425469 0.72095993
0.46107345 0.72627352 0.52566402
0.51689342 0.66763296 0.29538252
0.69498207 0.70466992 0.45447645
0.26356370 0.66671355 0.49412159
position of ions in cartesian coordinates (Angst):
4.73266560 2.38272730 4.87026790
5.46845450 4.96326990 4.89806930
2.90106130 3.62904070 6.44587540
2.09015530 5.90985840 5.20986130
3.28355830 2.26031050 5.64442220
5.98445850 3.42142770 4.64754270
2.52012210 5.21530790 6.64497690
5.56744090 6.52573170 4.38143540
3.39139200 1.14607720 6.63684430
2.24604450 2.00409110 4.60188040
6.45811710 3.30218510 3.23701700
7.06237950 3.13351180 5.64099470
1.34621100 5.23619400 7.54534880
3.68367290 5.94254690 7.20959930
4.61073450 7.26273520 5.25664020
5.16893420 6.67632960 2.95382520
6.94982070 7.04669920 4.54476450
2.63563700 6.66713550 4.94121590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4060 (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) : 0.3696539E+03 (-0.1430085E+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 = 983.16976812
-Hartree energ DENC = -2776.97985617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05476593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01743208
eigenvalues EBANDS = -269.29812076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.65394305 eV
energy without entropy = 369.67137512 energy(sigma->0) = 369.65975374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3663093E+03 (-0.3536654E+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 = 983.16976812
-Hartree energ DENC = -2776.97985617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05476593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00905700
eigenvalues EBANDS = -635.63395338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34459950 eV
energy without entropy = 3.33554250 energy(sigma->0) = 3.34158050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9873197E+02 (-0.9840264E+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 = 983.16976812
-Hartree energ DENC = -2776.97985617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05476593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01521455
eigenvalues EBANDS = -734.37208489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38737446 eV
energy without entropy = -95.40258901 energy(sigma->0) = -95.39244597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4643377E+01 (-0.4632058E+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 = 983.16976812
-Hartree energ DENC = -2776.97985617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05476593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01794228
eigenvalues EBANDS = -739.01818980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03075164 eV
energy without entropy = -100.04869393 energy(sigma->0) = -100.03673240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9426691E-01 (-0.9421559E-01)
number of electron 50.0000015 magnetization
augmentation part 2.6676723 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.27272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2776.97985617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05476593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01771117
eigenvalues EBANDS = -739.11222560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12501855 eV
energy without entropy = -100.14272972 energy(sigma->0) = -100.13092228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8545776E+01 (-0.3076200E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1104106 magnetization
Broyden mixing:
rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
1.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2879.40183987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76133399
PAW double counting = 3104.30801093 -3042.71227798
entropy T*S EENTRO = 0.02274288
eigenvalues EBANDS = -633.36213145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57924218 eV
energy without entropy = -91.60198506 energy(sigma->0) = -91.58682314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7929153E+00 (-0.1883445E+00)
number of electron 50.0000005 magnetization
augmentation part 2.0200415 magnetization
Broyden mixing:
rms(total) = 0.48332E+00 rms(broyden)= 0.48325E+00
rms(prec ) = 0.58951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
1.1493 1.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2906.01335250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84854932
PAW double counting = 4737.29581135 -4675.81674950
entropy T*S EENTRO = 0.02253516
eigenvalues EBANDS = -607.92804005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78632690 eV
energy without entropy = -90.80886206 energy(sigma->0) = -90.79383862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3758839E+00 (-0.5380784E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0445765 magnetization
Broyden mixing:
rms(total) = 0.16946E+00 rms(broyden)= 0.16945E+00
rms(prec ) = 0.23190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2025 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2920.76105813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04105091
PAW double counting = 5439.41973958 -5377.94053957
entropy T*S EENTRO = 0.02136740
eigenvalues EBANDS = -593.99592255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41044304 eV
energy without entropy = -90.43181044 energy(sigma->0) = -90.41756551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9005054E-01 (-0.1372963E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0473554 magnetization
Broyden mixing:
rms(total) = 0.42895E-01 rms(broyden)= 0.42872E-01
rms(prec ) = 0.87413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.3901 1.1080 1.1080 1.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2937.11468045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07271323
PAW double counting = 5753.21416028 -5691.79519253
entropy T*S EENTRO = 0.02203938
eigenvalues EBANDS = -578.52435173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32039250 eV
energy without entropy = -90.34243188 energy(sigma->0) = -90.32773896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8074803E-02 (-0.4697118E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0367069 magnetization
Broyden mixing:
rms(total) = 0.31881E-01 rms(broyden)= 0.31867E-01
rms(prec ) = 0.55153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
2.3235 2.3235 0.9440 1.1399 1.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2946.26278922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44606644
PAW double counting = 5790.97631906 -5729.57131800
entropy T*S EENTRO = 0.02297803
eigenvalues EBANDS = -569.72849333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31231770 eV
energy without entropy = -90.33529573 energy(sigma->0) = -90.31997704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3827876E-02 (-0.7636798E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0399958 magnetization
Broyden mixing:
rms(total) = 0.12726E-01 rms(broyden)= 0.12722E-01
rms(prec ) = 0.31864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
2.6678 1.9960 1.0131 1.2317 1.2232 1.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2947.36169754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38152946
PAW double counting = 5729.12292653 -5667.67975070
entropy T*S EENTRO = 0.02315825
eigenvalues EBANDS = -568.60723089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31614557 eV
energy without entropy = -90.33930382 energy(sigma->0) = -90.32386499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2513400E-02 (-0.5593413E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0430387 magnetization
Broyden mixing:
rms(total) = 0.12075E-01 rms(broyden)= 0.12067E-01
rms(prec ) = 0.22981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
2.7722 2.5479 0.9639 1.1399 1.1399 1.1187 1.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2950.00068754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46410836
PAW double counting = 5733.58211798 -5672.13005134
entropy T*S EENTRO = 0.02309899
eigenvalues EBANDS = -566.06216475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31865897 eV
energy without entropy = -90.34175796 energy(sigma->0) = -90.32635864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2598516E-02 (-0.1386932E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0414517 magnetization
Broyden mixing:
rms(total) = 0.73145E-02 rms(broyden)= 0.73132E-02
rms(prec ) = 0.14653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
3.6162 2.4121 2.2979 0.9469 1.0942 1.0942 1.0964 1.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2951.13319099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46156157
PAW double counting = 5717.46882841 -5656.01433431
entropy T*S EENTRO = 0.02319024
eigenvalues EBANDS = -564.93223172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32125749 eV
energy without entropy = -90.34444773 energy(sigma->0) = -90.32898757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3520362E-02 (-0.1217689E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0403685 magnetization
Broyden mixing:
rms(total) = 0.49158E-02 rms(broyden)= 0.49136E-02
rms(prec ) = 0.82426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7580
4.5681 2.5080 2.4189 1.1434 1.1434 1.1118 0.9082 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2952.65816796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49590647
PAW double counting = 5728.28092326 -5666.82621950
entropy T*S EENTRO = 0.02320836
eigenvalues EBANDS = -563.44534779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32477785 eV
energy without entropy = -90.34798621 energy(sigma->0) = -90.33251397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2469024E-02 (-0.3379954E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0397026 magnetization
Broyden mixing:
rms(total) = 0.36474E-02 rms(broyden)= 0.36465E-02
rms(prec ) = 0.56642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8629
5.6822 2.7344 2.2881 1.7144 1.0934 1.0934 1.0983 1.0983 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2953.06395909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50149254
PAW double counting = 5729.17005446 -5667.71773550
entropy T*S EENTRO = 0.02314504
eigenvalues EBANDS = -563.04516365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32724688 eV
energy without entropy = -90.35039192 energy(sigma->0) = -90.33496189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1592620E-02 (-0.4639017E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0410639 magnetization
Broyden mixing:
rms(total) = 0.26959E-02 rms(broyden)= 0.26931E-02
rms(prec ) = 0.38586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9098
6.3223 3.1064 2.4894 1.9352 1.0258 1.0258 1.1378 1.1378 1.0209 0.9582
0.8479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2952.98784602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48663051
PAW double counting = 5724.21430992 -5662.75848814
entropy T*S EENTRO = 0.02307708
eigenvalues EBANDS = -563.11144216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32883950 eV
energy without entropy = -90.35191657 energy(sigma->0) = -90.33653185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7392230E-03 (-0.1024188E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0413964 magnetization
Broyden mixing:
rms(total) = 0.24034E-02 rms(broyden)= 0.24031E-02
rms(prec ) = 0.30571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8736
6.5804 3.2212 2.5084 2.0499 1.0553 1.0553 1.1421 1.1421 1.2016 0.9025
0.8124 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2953.00598771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48450637
PAW double counting = 5725.57984727 -5664.12362342
entropy T*S EENTRO = 0.02309986
eigenvalues EBANDS = -563.09234041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32957872 eV
energy without entropy = -90.35267858 energy(sigma->0) = -90.33727867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2027130E-03 (-0.9071514E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0409879 magnetization
Broyden mixing:
rms(total) = 0.12665E-02 rms(broyden)= 0.12650E-02
rms(prec ) = 0.16629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
6.8615 3.6061 2.5963 2.0873 1.5308 1.0946 1.0946 0.9312 0.9312 1.0381
1.0381 0.9550 0.9550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2953.01962670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48554833
PAW double counting = 5727.14026635 -5665.68458393
entropy T*S EENTRO = 0.02311257
eigenvalues EBANDS = -563.07941738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32978143 eV
energy without entropy = -90.35289400 energy(sigma->0) = -90.33748562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1510520E-03 (-0.2381232E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0407554 magnetization
Broyden mixing:
rms(total) = 0.43555E-03 rms(broyden)= 0.43470E-03
rms(prec ) = 0.64353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9412
7.4030 3.9726 2.6454 2.4415 1.7158 1.0859 1.0859 0.9234 0.9542 0.9542
1.0386 1.0386 0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2953.03139415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48647408
PAW double counting = 5727.92367652 -5666.46827015
entropy T*S EENTRO = 0.02309029
eigenvalues EBANDS = -563.06842838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32993248 eV
energy without entropy = -90.35302277 energy(sigma->0) = -90.33762925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.8604593E-04 (-0.1138457E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0407070 magnetization
Broyden mixing:
rms(total) = 0.34470E-03 rms(broyden)= 0.34460E-03
rms(prec ) = 0.45282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9681
7.7231 4.3337 2.6694 2.5278 1.8195 1.0911 1.0911 1.2943 1.1281 1.1281
0.9393 0.9393 0.9322 0.9521 0.9521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2953.01239545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48565562
PAW double counting = 5727.78627513 -5666.33075087
entropy T*S EENTRO = 0.02309111
eigenvalues EBANDS = -563.08681339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33001853 eV
energy without entropy = -90.35310964 energy(sigma->0) = -90.33771557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3033941E-04 (-0.4569227E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0407003 magnetization
Broyden mixing:
rms(total) = 0.23079E-03 rms(broyden)= 0.23069E-03
rms(prec ) = 0.28831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9937
7.8166 4.6820 2.7172 2.7172 2.1473 1.7240 0.9696 0.9696 1.0829 1.0829
1.1074 1.1074 0.9752 0.9752 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2953.00573763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48552713
PAW double counting = 5727.54175730 -5666.08636889
entropy T*S EENTRO = 0.02309051
eigenvalues EBANDS = -563.09323661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33004887 eV
energy without entropy = -90.35313938 energy(sigma->0) = -90.33774571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1103039E-04 (-0.2050412E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0407327 magnetization
Broyden mixing:
rms(total) = 0.11776E-03 rms(broyden)= 0.11767E-03
rms(prec ) = 0.15052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9801
7.9087 4.7981 2.9297 2.4086 2.4086 1.7400 0.9656 0.9656 1.1108 1.1108
1.1619 1.1619 1.1344 1.0912 0.9371 0.9371 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2953.00449107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48545475
PAW double counting = 5727.13072441 -5665.67540604
entropy T*S EENTRO = 0.02309279
eigenvalues EBANDS = -563.09435406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33005990 eV
energy without entropy = -90.35315269 energy(sigma->0) = -90.33775750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1702514E-05 (-0.7465674E-07)
number of electron 50.0000007 magnetization
augmentation part 2.0407327 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.16976812
-Hartree energ DENC = -2953.00840531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48565173
PAW double counting = 5727.05742764 -5665.60213819
entropy T*S EENTRO = 0.02309307
eigenvalues EBANDS = -563.09060985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33006160 eV
energy without entropy = -90.35315467 energy(sigma->0) = -90.33775929
--------------------------------------------------------------------------------------------------------
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 -79.6888 2 -79.7550 3 -79.5747 4 -79.5193 5 -93.1070
6 -93.1685 7 -92.8478 8 -92.9393 9 -39.6578 10 -39.6176
11 -39.6812 12 -39.6657 13 -39.3984 14 -39.5373 15 -40.0482
16 -39.9026 17 -39.9086 18 -43.8467
E-fermi : -5.7301 XC(G=0): -2.6274 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2028 2.00000
2 -23.9927 2.00000
3 -23.6573 2.00000
4 -23.3216 2.00000
5 -14.0439 2.00000
6 -13.4494 2.00000
7 -12.5168 2.00000
8 -11.4847 2.00000
9 -10.6094 2.00000
10 -9.7949 2.00000
11 -9.6821 2.00000
12 -9.2569 2.00000
13 -8.8357 2.00000
14 -8.7980 2.00000
15 -8.4755 2.00000
16 -7.9689 2.00000
17 -7.9414 2.00000
18 -7.7359 2.00000
19 -7.1890 2.00000
20 -6.9676 2.00000
21 -6.6925 2.00000
22 -6.6369 2.00000
23 -6.3578 2.00008
24 -6.0403 2.05067
25 -5.8789 1.94835
26 -0.1033 0.00000
27 0.0659 0.00000
28 0.4154 0.00000
29 0.6434 0.00000
30 0.8261 0.00000
31 1.3315 0.00000
32 1.3796 0.00000
33 1.5002 0.00000
34 1.5537 0.00000
35 1.7768 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2033 2.00000
2 -23.9931 2.00000
3 -23.6579 2.00000
4 -23.3220 2.00000
5 -14.0441 2.00000
6 -13.4497 2.00000
7 -12.5174 2.00000
8 -11.4847 2.00000
9 -10.6099 2.00000
10 -9.7949 2.00000
11 -9.6812 2.00000
12 -9.2584 2.00000
13 -8.8359 2.00000
14 -8.8005 2.00000
15 -8.4755 2.00000
16 -7.9686 2.00000
17 -7.9420 2.00000
18 -7.7350 2.00000
19 -7.1905 2.00000
20 -6.9693 2.00000
21 -6.6917 2.00000
22 -6.6412 2.00000
23 -6.3587 2.00008
24 -6.0394 2.05109
25 -5.8827 1.95979
26 -0.0432 0.00000
27 0.2924 0.00000
28 0.4067 0.00000
29 0.6023 0.00000
30 0.8834 0.00000
31 0.9517 0.00000
32 1.2610 0.00000
33 1.4390 0.00000
34 1.5231 0.00000
35 1.6706 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2033 2.00000
2 -23.9931 2.00000
3 -23.6578 2.00000
4 -23.3221 2.00000
5 -14.0434 2.00000
6 -13.4499 2.00000
7 -12.5190 2.00000
8 -11.4855 2.00000
9 -10.6052 2.00000
10 -9.7929 2.00000
11 -9.6904 2.00000
12 -9.2567 2.00000
13 -8.8350 2.00000
14 -8.7958 2.00000
15 -8.4786 2.00000
16 -7.9738 2.00000
17 -7.9402 2.00000
18 -7.7374 2.00000
19 -7.1890 2.00000
20 -6.9653 2.00000
21 -6.6958 2.00000
22 -6.6336 2.00000
23 -6.3613 2.00008
24 -6.0404 2.05064
25 -5.8759 1.93907
26 -0.0520 0.00000
27 0.1226 0.00000
28 0.5586 0.00000
29 0.5946 0.00000
30 0.7000 0.00000
31 1.0396 0.00000
32 1.3495 0.00000
33 1.3993 0.00000
34 1.5462 0.00000
35 1.7494 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2033 2.00000
2 -23.9932 2.00000
3 -23.6579 2.00000
4 -23.3220 2.00000
5 -14.0441 2.00000
6 -13.4497 2.00000
7 -12.5172 2.00000
8 -11.4853 2.00000
9 -10.6097 2.00000
10 -9.7956 2.00000
11 -9.6824 2.00000
12 -9.2573 2.00000
13 -8.8361 2.00000
14 -8.7984 2.00000
15 -8.4763 2.00000
16 -7.9693 2.00000
17 -7.9420 2.00000
18 -7.7365 2.00000
19 -7.1890 2.00000
20 -6.9688 2.00000
21 -6.6933 2.00000
22 -6.6373 2.00000
23 -6.3591 2.00008
24 -6.0407 2.05049
25 -5.8797 1.95094
26 -0.1005 0.00000
27 0.1211 0.00000
28 0.5653 0.00000
29 0.6406 0.00000
30 0.7519 0.00000
31 1.0808 0.00000
32 1.2994 0.00000
33 1.4907 0.00000
34 1.6495 0.00000
35 1.6725 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2032 2.00000
2 -23.9931 2.00000
3 -23.6580 2.00000
4 -23.3219 2.00000
5 -14.0434 2.00000
6 -13.4499 2.00000
7 -12.5192 2.00000
8 -11.4849 2.00000
9 -10.6052 2.00000
10 -9.7924 2.00000
11 -9.6892 2.00000
12 -9.2578 2.00000
13 -8.8348 2.00000
14 -8.7978 2.00000
15 -8.4781 2.00000
16 -7.9736 2.00000
17 -7.9393 2.00000
18 -7.7359 2.00000
19 -7.1900 2.00000
20 -6.9661 2.00000
21 -6.6944 2.00000
22 -6.6369 2.00000
23 -6.3617 2.00008
24 -6.0387 2.05142
25 -5.8785 1.94737
26 0.0236 0.00000
27 0.3223 0.00000
28 0.4523 0.00000
29 0.6824 0.00000
30 0.7458 0.00000
31 0.9474 0.00000
32 1.2594 0.00000
33 1.2838 0.00000
34 1.4431 0.00000
35 1.5241 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2033 2.00000
2 -23.9931 2.00000
3 -23.6578 2.00000
4 -23.3219 2.00000
5 -14.0434 2.00000
6 -13.4499 2.00000
7 -12.5190 2.00000
8 -11.4853 2.00000
9 -10.6051 2.00000
10 -9.7931 2.00000
11 -9.6903 2.00000
12 -9.2567 2.00000
13 -8.8350 2.00000
14 -8.7957 2.00000
15 -8.4790 2.00000
16 -7.9736 2.00000
17 -7.9400 2.00000
18 -7.7373 2.00000
19 -7.1883 2.00000
20 -6.9655 2.00000
21 -6.6960 2.00000
22 -6.6334 2.00000
23 -6.3618 2.00008
24 -6.0401 2.05079
25 -5.8758 1.93863
26 -0.0450 0.00000
27 0.1373 0.00000
28 0.5705 0.00000
29 0.7113 0.00000
30 0.8380 0.00000
31 1.0323 0.00000
32 1.1618 0.00000
33 1.3033 0.00000
34 1.4601 0.00000
35 1.5556 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2033 2.00000
2 -23.9931 2.00000
3 -23.6579 2.00000
4 -23.3220 2.00000
5 -14.0442 2.00000
6 -13.4497 2.00000
7 -12.5175 2.00000
8 -11.4848 2.00000
9 -10.6096 2.00000
10 -9.7951 2.00000
11 -9.6813 2.00000
12 -9.2585 2.00000
13 -8.8359 2.00000
14 -8.8005 2.00000
15 -8.4758 2.00000
16 -7.9684 2.00000
17 -7.9419 2.00000
18 -7.7347 2.00000
19 -7.1897 2.00000
20 -6.9697 2.00000
21 -6.6916 2.00000
22 -6.6411 2.00000
23 -6.3592 2.00008
24 -6.0387 2.05143
25 -5.8827 1.95992
26 -0.0404 0.00000
27 0.3078 0.00000
28 0.5009 0.00000
29 0.7013 0.00000
30 0.8664 0.00000
31 0.9848 0.00000
32 1.1190 0.00000
33 1.3264 0.00000
34 1.5092 0.00000
35 1.5914 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2029 2.00000
2 -23.9928 2.00000
3 -23.6575 2.00000
4 -23.3216 2.00000
5 -14.0432 2.00000
6 -13.4497 2.00000
7 -12.5189 2.00000
8 -11.4845 2.00000
9 -10.6048 2.00000
10 -9.7924 2.00000
11 -9.6889 2.00000
12 -9.2576 2.00000
13 -8.8344 2.00000
14 -8.7976 2.00000
15 -8.4779 2.00000
16 -7.9732 2.00000
17 -7.9387 2.00000
18 -7.7352 2.00000
19 -7.1886 2.00000
20 -6.9657 2.00000
21 -6.6938 2.00000
22 -6.6363 2.00000
23 -6.3617 2.00008
24 -6.0375 2.05200
25 -5.8784 1.94678
26 0.0349 0.00000
27 0.3028 0.00000
28 0.4753 0.00000
29 0.7345 0.00000
30 0.9744 0.00000
31 1.0146 0.00000
32 1.1352 0.00000
33 1.2085 0.00000
34 1.3309 0.00000
35 1.6031 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
13.679 -16.760 -0.043 -0.026 0.007 0.054 0.032 -0.009
-16.760 20.566 0.055 0.033 -0.009 -0.069 -0.041 0.012
-0.043 0.055 -10.261 0.010 -0.050 12.677 -0.013 0.067
-0.026 0.033 0.010 -10.241 0.048 -0.013 12.650 -0.064
0.007 -0.009 -0.050 0.048 -10.346 0.067 -0.064 12.790
0.054 -0.069 12.677 -0.013 0.067 -15.581 0.018 -0.090
0.032 -0.041 -0.013 12.650 -0.064 0.018 -15.544 0.086
-0.009 0.012 0.067 -0.064 12.790 -0.090 0.086 -15.733
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.152 0.088 -0.028 0.061 0.036 -0.011
0.571 0.140 0.141 0.083 -0.024 0.028 0.017 -0.005
0.152 0.141 2.288 -0.023 0.101 0.295 -0.014 0.069
0.088 0.083 -0.023 2.266 -0.092 -0.014 0.271 -0.066
-0.028 -0.024 0.101 -0.092 2.458 0.069 -0.066 0.412
0.061 0.028 0.295 -0.014 0.069 0.043 -0.005 0.020
0.036 0.017 -0.014 0.271 -0.066 -0.005 0.037 -0.018
-0.011 -0.005 0.069 -0.066 0.412 0.020 -0.018 0.077
------------------------ 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 481.58871 1116.61190 -615.03290 -35.82758 -108.06656 -452.47097
Hartree 1188.96966 1504.59155 259.44346 -44.63252 -64.07013 -318.84452
E(xc) -204.28047 -203.40392 -204.59378 0.11417 -0.11015 -0.30662
Local -2256.56894 -3165.21321 -240.40599 88.32396 165.25840 759.72143
n-local 16.81366 15.89063 17.11122 0.66173 -1.32655 -0.05347
augment 7.61500 6.04091 8.01859 -0.61777 0.54270 0.46427
Kinetic 755.76975 715.24752 765.06013 -7.89359 7.90796 11.15052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5595722 -2.7015656 -2.8662107 0.1284069 0.1356794 -0.3393583
in kB -4.1008885 -4.3283872 -4.5921778 0.2057307 0.2173825 -0.5437122
external PRESSURE = -4.3404845 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
-----------------------------------------------------------------------------------------------
-.557E+02 0.187E+03 0.822E+02 0.587E+02 -.205E+03 -.927E+02 -.293E+01 0.177E+02 0.106E+02 -.948E-04 -.700E-04 0.181E-03
-.825E+02 -.700E+02 -.588E+01 0.707E+02 0.693E+02 0.212E+02 0.119E+02 0.787E+00 -.155E+02 -.215E-04 -.189E-04 0.268E-03
0.841E+02 0.678E+02 -.149E+03 -.848E+02 -.711E+02 0.161E+03 0.727E+00 0.332E+01 -.123E+02 0.516E-05 -.192E-03 0.247E-03
0.165E+03 -.959E+02 0.103E+03 -.196E+03 0.790E+02 -.120E+03 0.307E+02 0.170E+02 0.166E+02 0.118E-03 -.150E-03 0.366E-03
0.910E+02 0.158E+03 -.841E+01 -.931E+02 -.160E+03 0.819E+01 0.211E+01 0.217E+01 0.186E+00 -.337E-03 -.292E-04 0.354E-03
-.166E+03 0.614E+02 0.540E+02 0.169E+03 -.617E+02 -.550E+02 -.319E+01 0.356E+00 0.980E+00 0.921E-04 0.743E-03 0.138E-03
0.518E+02 -.774E+02 -.149E+03 -.522E+02 0.806E+02 0.151E+03 0.359E+00 -.343E+01 -.245E+01 0.111E-03 -.193E-03 0.249E-03
-.526E+02 -.146E+03 0.619E+02 0.530E+02 0.148E+03 -.629E+02 -.401E+00 -.286E+01 0.108E+01 -.641E-04 -.502E-03 0.244E-03
0.471E+01 0.411E+02 -.316E+02 -.452E+01 -.434E+02 0.336E+02 -.235E+00 0.232E+01 -.209E+01 -.200E-04 -.651E-05 0.292E-04
0.382E+02 0.236E+02 0.312E+02 -.403E+02 -.242E+02 -.333E+02 0.218E+01 0.506E+00 0.220E+01 0.300E-04 -.325E-05 0.501E-04
-.270E+02 0.112E+02 0.468E+02 0.280E+02 -.115E+02 -.497E+02 -.988E+00 0.249E+00 0.298E+01 0.223E-05 0.139E-04 -.394E-05
-.434E+02 0.152E+02 -.246E+02 0.456E+02 -.158E+02 0.266E+02 -.227E+01 0.591E+00 -.210E+01 -.146E-04 0.477E-04 0.901E-05
0.378E+02 -.808E+01 -.390E+02 -.404E+02 0.814E+01 0.410E+02 0.256E+01 -.416E-01 -.196E+01 0.184E-04 -.128E-04 0.298E-04
-.214E+02 -.295E+02 -.401E+02 0.240E+02 0.311E+02 0.414E+02 -.250E+01 -.154E+01 -.121E+01 -.339E-05 -.898E-06 0.242E-04
0.501E+01 -.387E+02 -.139E+02 -.686E+01 0.404E+02 0.157E+02 0.188E+01 -.151E+01 -.187E+01 0.148E-04 0.756E-06 0.164E-04
0.184E+01 -.178E+02 0.444E+02 -.271E+01 0.181E+02 -.475E+02 0.821E+00 -.328E+00 0.300E+01 -.539E-05 0.946E-05 -.305E-05
-.372E+02 -.251E+02 0.181E+01 0.402E+02 0.263E+02 -.141E+01 -.294E+01 -.110E+01 -.339E+00 -.491E-04 -.264E-04 0.874E-05
-.277E+02 -.852E+02 0.354E+02 0.322E+02 0.917E+02 -.379E+02 -.449E+01 -.648E+01 0.247E+01 0.998E-04 0.936E-04 0.399E-05
-----------------------------------------------------------------------------------------------
-.333E+02 -.277E+02 -.228E+00 0.213E-13 -.213E-12 0.924E-13 0.333E+02 0.277E+02 0.230E+00 -.118E-03 -.296E-03 0.221E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73267 2.38273 4.87027 0.081727 0.073203 0.032576
5.46845 4.96327 4.89807 0.088250 0.037099 -0.113013
2.90106 3.62904 6.44588 -0.002996 -0.019057 0.064932
2.09016 5.90986 5.20986 -0.072480 0.084570 -0.099095
3.28356 2.26031 5.64442 -0.048295 0.013206 -0.036030
5.98446 3.42143 4.64754 0.054050 0.014508 -0.048326
2.52012 5.21531 6.64498 -0.063686 -0.233401 0.107008
5.56744 6.52573 4.38144 -0.017787 -0.132631 0.096856
3.39139 1.14608 6.63684 -0.042992 0.096534 -0.096759
2.24604 2.00409 4.60188 0.035899 -0.070988 0.068940
6.45812 3.30219 3.23702 0.005434 -0.087093 0.072987
7.06238 3.13351 5.64099 -0.069835 -0.042467 -0.089476
1.34621 5.23619 7.54535 -0.077841 0.021603 0.071559
3.68367 5.94255 7.20960 0.071201 0.009753 0.102251
4.61073 7.26274 5.25664 0.033072 0.214808 -0.068756
5.16893 6.67633 2.95383 -0.049984 -0.050999 -0.046752
6.94982 7.04670 4.54476 0.053673 0.075998 0.062278
2.63564 6.66714 4.94122 0.022591 -0.004648 -0.081177
-----------------------------------------------------------------------------------
total drift: 0.005524 -0.004332 0.003346
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3300616025 eV
energy without entropy= -90.3531546722 energy(sigma->0) = -90.33775929
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.213
2 1.235 2.972 0.005 4.213
3 1.232 2.985 0.004 4.221
4 1.246 2.946 0.011 4.202
5 0.670 0.953 0.309 1.933
6 0.672 0.955 0.305 1.932
7 0.674 0.966 0.303 1.943
8 0.688 0.981 0.205 1.874
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.192
User time (sec): 162.288
System time (sec): 0.904
Elapsed time (sec): 163.462
Maximum memory used (kb): 889428.
Average memory used (kb): N/A
Minor page faults: 140701
Major page faults: 0
Voluntary context switches: 4938