iterations/neb0_image06_iter97_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:00:09
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 0.471 0.223 0.491- 6 1.64 5 1.66
2 0.549 0.472 0.408- 6 1.63 8 1.64
3 0.325 0.353 0.679- 5 1.65 7 1.65
4 0.362 0.584 0.543- 7 1.65 8 1.70
5 0.330 0.223 0.578- 9 1.49 10 1.49 3 1.65 1 1.66
6 0.595 0.321 0.446- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.294 0.515 0.677- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.496 0.622 0.447- 17 1.49 16 1.51 2 1.64 4 1.70
9 0.327 0.099 0.661- 5 1.49
10 0.215 0.230 0.484- 5 1.49
11 0.654 0.268 0.321- 6 1.48
12 0.692 0.327 0.559- 6 1.49
13 0.148 0.540 0.669- 7 1.49
14 0.356 0.573 0.799- 7 1.49
15 0.367 0.797 0.440-
16 0.504 0.679 0.306- 8 1.51
17 0.595 0.695 0.532- 8 1.49
18 0.330 0.751 0.491-
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)
0.470869590 0.223430600 0.490657610
0.549002760 0.471987130 0.408023490
0.325262650 0.352904870 0.679374240
0.361648600 0.583740450 0.542578570
0.330397790 0.223036460 0.578202750
0.595354910 0.320913750 0.445966640
0.294414780 0.514884870 0.676651420
0.496441950 0.621900880 0.446748080
0.327182260 0.099477810 0.661314410
0.214717070 0.230260480 0.484039160
0.653812990 0.267746970 0.320759210
0.692063190 0.327172460 0.559443320
0.147591760 0.540285010 0.669435470
0.355937060 0.572520340 0.799271060
0.367251880 0.796967830 0.439711600
0.503785190 0.678592020 0.306482440
0.594527390 0.695368050 0.531711410
0.329824290 0.751328010 0.490687140
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)
0.47086959 0.22343060 0.49065761
0.54900276 0.47198713 0.40802349
0.32526265 0.35290487 0.67937424
0.36164860 0.58374045 0.54257857
0.33039779 0.22303646 0.57820275
0.59535491 0.32091375 0.44596664
0.29441478 0.51488487 0.67665142
0.49644195 0.62190088 0.44674808
0.32718226 0.09947781 0.66131441
0.21471707 0.23026048 0.48403916
0.65381299 0.26774697 0.32075921
0.69206319 0.32717246 0.55944332
0.14759176 0.54028501 0.66943547
0.35593706 0.57252034 0.79927106
0.36725188 0.79696783 0.43971160
0.50378519 0.67859202 0.30648244
0.59452739 0.69536805 0.53171141
0.32982429 0.75132801 0.49068714
position of ions in cartesian coordinates (Angst):
4.70869590 2.23430600 4.90657610
5.49002760 4.71987130 4.08023490
3.25262650 3.52904870 6.79374240
3.61648600 5.83740450 5.42578570
3.30397790 2.23036460 5.78202750
5.95354910 3.20913750 4.45966640
2.94414780 5.14884870 6.76651420
4.96441950 6.21900880 4.46748080
3.27182260 0.99477810 6.61314410
2.14717070 2.30260480 4.84039160
6.53812990 2.67746970 3.20759210
6.92063190 3.27172460 5.59443320
1.47591760 5.40285010 6.69435470
3.55937060 5.72520340 7.99271060
3.67251880 7.96967830 4.39711600
5.03785190 6.78592020 3.06482440
5.94527390 6.95368050 5.31711410
3.29824290 7.51328010 4.90687140
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 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 : 632
total energy-change (2. order) : 0.3747988E+03 (-0.1430516E+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 = 1137.34381999
-Hartree energ DENC = -2928.54693620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52933653
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00142469
eigenvalues EBANDS = -267.25080019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.79881343 eV
energy without entropy = 374.80023812 energy(sigma->0) = 374.79928833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3712398E+03 (-0.3591304E+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 = 1137.34381999
-Hartree energ DENC = -2928.54693620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52933653
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00871510
eigenvalues EBANDS = -638.50072242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.55903099 eV
energy without entropy = 3.55031589 energy(sigma->0) = 3.55612595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9915457E+02 (-0.9883011E+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 = 1137.34381999
-Hartree energ DENC = -2928.54693620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52933653
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01510829
eigenvalues EBANDS = -737.66168516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59553856 eV
energy without entropy = -95.61064685 energy(sigma->0) = -95.60057466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4579685E+01 (-0.4568705E+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 = 1137.34381999
-Hartree energ DENC = -2928.54693620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52933653
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01843056
eigenvalues EBANDS = -742.24469268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17522382 eV
energy without entropy = -100.19365438 energy(sigma->0) = -100.18136734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9406509E-01 (-0.9402460E-01)
number of electron 50.0000077 magnetization
augmentation part 2.6998138 magnetization
Broyden mixing:
rms(total) = 0.22532E+01 rms(broyden)= 0.22523E+01
rms(prec ) = 0.27571E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -2928.54693620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52933653
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01809901
eigenvalues EBANDS = -742.33842623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26928892 eV
energy without entropy = -100.28738793 energy(sigma->0) = -100.27532192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8597362E+01 (-0.3095364E+01)
number of electron 50.0000066 magnetization
augmentation part 2.1316537 magnetization
Broyden mixing:
rms(total) = 0.11728E+01 rms(broyden)= 0.11724E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
1.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3031.02145563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23901683
PAW double counting = 3133.44871930 -3071.82442384
entropy T*S EENTRO = 0.02045009
eigenvalues EBANDS = -636.51320473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67192679 eV
energy without entropy = -91.69237688 energy(sigma->0) = -91.67874349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8224694E+00 (-0.1707427E+00)
number of electron 50.0000065 magnetization
augmentation part 2.0420497 magnetization
Broyden mixing:
rms(total) = 0.48064E+00 rms(broyden)= 0.48058E+00
rms(prec ) = 0.58595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
1.1255 1.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3057.77398763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.33898841
PAW double counting = 4802.29816693 -4740.78987542
entropy T*S EENTRO = 0.01797230
eigenvalues EBANDS = -610.91969319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84945742 eV
energy without entropy = -90.86742972 energy(sigma->0) = -90.85544818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3813669E+00 (-0.5360373E-01)
number of electron 50.0000065 magnetization
augmentation part 2.0624791 magnetization
Broyden mixing:
rms(total) = 0.16577E+00 rms(broyden)= 0.16576E+00
rms(prec ) = 0.22774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.1872 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3073.51616205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58234714
PAW double counting = 5537.42849575 -5475.91944721
entropy T*S EENTRO = 0.01475923
eigenvalues EBANDS = -596.03705452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46809047 eV
energy without entropy = -90.48284970 energy(sigma->0) = -90.47301022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9114313E-01 (-0.1304930E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0644344 magnetization
Broyden mixing:
rms(total) = 0.42045E-01 rms(broyden)= 0.42025E-01
rms(prec ) = 0.87356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5617
2.4244 1.0946 1.0946 1.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3090.01834474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59155169
PAW double counting = 5833.26541320 -5771.80899243
entropy T*S EENTRO = 0.01352061
eigenvalues EBANDS = -580.39906687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37694734 eV
energy without entropy = -90.39046795 energy(sigma->0) = -90.38145421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1030652E-01 (-0.4690713E-02)
number of electron 50.0000064 magnetization
augmentation part 2.0543857 magnetization
Broyden mixing:
rms(total) = 0.30945E-01 rms(broyden)= 0.30933E-01
rms(prec ) = 0.54732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
2.4979 2.4979 0.9478 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3100.02028811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98326668
PAW double counting = 5849.08745642 -5787.64399265
entropy T*S EENTRO = 0.01307067
eigenvalues EBANDS = -570.76512502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36664083 eV
energy without entropy = -90.37971149 energy(sigma->0) = -90.37099772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4572097E-02 (-0.1276018E-02)
number of electron 50.0000064 magnetization
augmentation part 2.0615734 magnetization
Broyden mixing:
rms(total) = 0.16245E-01 rms(broyden)= 0.16237E-01
rms(prec ) = 0.31215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
2.7018 2.2316 0.9354 1.1441 1.1441 1.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3101.54858353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89356747
PAW double counting = 5759.48373086 -5697.99240422
entropy T*S EENTRO = 0.01284735
eigenvalues EBANDS = -569.19934203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37121292 eV
energy without entropy = -90.38406027 energy(sigma->0) = -90.37549537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.2176729E-02 (-0.2520846E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0618151 magnetization
Broyden mixing:
rms(total) = 0.12775E-01 rms(broyden)= 0.12775E-01
rms(prec ) = 0.22251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7491
3.4367 2.6317 1.7981 0.9560 1.1115 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3104.02081298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97939724
PAW double counting = 5778.99235096 -5717.49966528
entropy T*S EENTRO = 0.01266796
eigenvalues EBANDS = -566.81629874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37338965 eV
energy without entropy = -90.38605761 energy(sigma->0) = -90.37761231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4689037E-02 (-0.3493060E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0574887 magnetization
Broyden mixing:
rms(total) = 0.68617E-02 rms(broyden)= 0.68544E-02
rms(prec ) = 0.11253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7366
3.9227 2.4884 2.2631 0.9583 1.0926 1.0926 1.0377 1.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3106.26309838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01951977
PAW double counting = 5786.78591621 -5725.29471873
entropy T*S EENTRO = 0.01254510
eigenvalues EBANDS = -564.61721383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37807869 eV
energy without entropy = -90.39062379 energy(sigma->0) = -90.38226039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1782084E-02 (-0.4135917E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0579128 magnetization
Broyden mixing:
rms(total) = 0.51357E-02 rms(broyden)= 0.51354E-02
rms(prec ) = 0.81810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8621
4.8964 2.5647 2.5647 1.2298 1.2298 0.9201 1.0789 1.1370 1.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3106.67881996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02613787
PAW double counting = 5789.60954542 -5728.11637750
entropy T*S EENTRO = 0.01255813
eigenvalues EBANDS = -564.21187592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37986077 eV
energy without entropy = -90.39241890 energy(sigma->0) = -90.38404682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3334524E-02 (-0.8434220E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0586926 magnetization
Broyden mixing:
rms(total) = 0.33940E-02 rms(broyden)= 0.33914E-02
rms(prec ) = 0.49195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
5.8756 2.6844 2.4858 1.6781 1.0568 1.0568 0.9391 0.9391 1.0672 1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3107.01722920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02559634
PAW double counting = 5788.42418012 -5726.93251775
entropy T*S EENTRO = 0.01261390
eigenvalues EBANDS = -563.87480988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38319530 eV
energy without entropy = -90.39580920 energy(sigma->0) = -90.38739993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7174136E-03 (-0.1214453E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0591915 magnetization
Broyden mixing:
rms(total) = 0.27695E-02 rms(broyden)= 0.27691E-02
rms(prec ) = 0.38543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
6.0411 2.7304 2.5456 1.7654 1.1023 1.1023 1.0090 1.0090 0.8850 0.9581
0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3106.93147837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01553954
PAW double counting = 5784.75628001 -5723.26328517
entropy T*S EENTRO = 0.01260843
eigenvalues EBANDS = -563.95254834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38391271 eV
energy without entropy = -90.39652114 energy(sigma->0) = -90.38811552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.4837591E-03 (-0.9211323E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0593656 magnetization
Broyden mixing:
rms(total) = 0.12537E-02 rms(broyden)= 0.12523E-02
rms(prec ) = 0.20207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0063
7.0676 3.3916 2.5285 2.2478 1.5694 1.0700 1.0700 1.1065 1.1065 0.9201
0.9988 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3106.91200282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01330333
PAW double counting = 5785.87521438 -5724.38206680
entropy T*S EENTRO = 0.01258592
eigenvalues EBANDS = -563.97040167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38439647 eV
energy without entropy = -90.39698240 energy(sigma->0) = -90.38859178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.6936689E-03 (-0.9869138E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0589717 magnetization
Broyden mixing:
rms(total) = 0.77527E-03 rms(broyden)= 0.77468E-03
rms(prec ) = 0.10385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9682
7.2988 3.7446 2.5837 2.3184 1.5096 1.0173 1.0173 1.0818 1.0818 0.9191
0.9191 1.0474 1.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3106.88204755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01116043
PAW double counting = 5787.34682640 -5725.85452434
entropy T*S EENTRO = 0.01258385
eigenvalues EBANDS = -563.99806011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38509014 eV
energy without entropy = -90.39767399 energy(sigma->0) = -90.38928476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7058918E-04 (-0.4701518E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0590254 magnetization
Broyden mixing:
rms(total) = 0.66996E-03 rms(broyden)= 0.66992E-03
rms(prec ) = 0.87058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0007
7.5030 4.0592 2.4932 2.3885 1.0826 1.0826 1.5647 1.5647 1.1285 1.1285
1.1610 0.9285 0.9620 0.9620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3106.86316997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00983380
PAW double counting = 5786.97183579 -5725.47911321
entropy T*S EENTRO = 0.01258729
eigenvalues EBANDS = -564.01610562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38516073 eV
energy without entropy = -90.39774802 energy(sigma->0) = -90.38935649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.8900123E-04 (-0.1448260E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0590960 magnetization
Broyden mixing:
rms(total) = 0.54800E-03 rms(broyden)= 0.54778E-03
rms(prec ) = 0.71324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9442
7.5969 4.2848 2.5595 2.5595 1.8363 1.1065 1.1065 1.1577 1.1577 1.0016
1.0016 0.9420 0.9420 0.9554 0.9554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3106.85048220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00969846
PAW double counting = 5786.70207365 -5725.20925898
entropy T*S EENTRO = 0.01259737
eigenvalues EBANDS = -564.02884922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38524973 eV
energy without entropy = -90.39784710 energy(sigma->0) = -90.38944885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1113509E-04 (-0.3293219E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0590244 magnetization
Broyden mixing:
rms(total) = 0.32207E-03 rms(broyden)= 0.32199E-03
rms(prec ) = 0.42189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
7.6588 4.4682 2.6934 2.6934 1.8104 1.2385 1.2385 1.0450 1.0450 1.4572
1.1100 1.1100 0.9351 0.9351 0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3106.85969176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01032791
PAW double counting = 5786.84535179 -5725.35276421
entropy T*S EENTRO = 0.01259632
eigenvalues EBANDS = -564.02005211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38526087 eV
energy without entropy = -90.39785719 energy(sigma->0) = -90.38945964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.1589740E-04 (-0.5143147E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0589777 magnetization
Broyden mixing:
rms(total) = 0.18272E-03 rms(broyden)= 0.18238E-03
rms(prec ) = 0.23253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
7.8814 4.8920 2.8631 2.6034 2.1224 1.7430 1.1315 1.1315 1.0469 1.0469
1.0687 1.0687 1.0189 1.0189 0.9335 0.9335 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3106.86234786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01054145
PAW double counting = 5786.76228828 -5725.26977810
entropy T*S EENTRO = 0.01259190
eigenvalues EBANDS = -564.01754362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38527676 eV
energy without entropy = -90.39786867 energy(sigma->0) = -90.38947406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5735946E-05 (-0.1889830E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0589777 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.34381999
-Hartree energ DENC = -3106.86705520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01079762
PAW double counting = 5786.66888639 -5725.17639156
entropy T*S EENTRO = 0.01259386
eigenvalues EBANDS = -564.01308480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38528250 eV
energy without entropy = -90.39787635 energy(sigma->0) = -90.38948045
--------------------------------------------------------------------------------------------------------
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 -79.5908 2 -79.4539 3 -79.7035 4 -79.6420 5 -93.1476
6 -92.9115 7 -93.2047 8 -93.3625 9 -39.7076 10 -39.6434
11 -39.4847 12 -39.4760 13 -39.7563 14 -39.7290 15 -40.7220
16 -39.6773 17 -39.7125 18 -41.1696
E-fermi : -5.5844 XC(G=0): -2.5695 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2450 2.00000
2 -23.7331 2.00000
3 -23.6480 2.00000
4 -23.1019 2.00000
5 -14.3030 2.00000
6 -13.0977 2.00000
7 -12.9686 2.00000
8 -11.2471 2.00000
9 -10.7415 2.00000
10 -9.9264 2.00000
11 -9.5750 2.00000
12 -9.2293 2.00000
13 -9.1139 2.00000
14 -8.8217 2.00000
15 -8.4510 2.00000
16 -8.4463 2.00000
17 -8.0162 2.00000
18 -7.4957 2.00000
19 -7.4240 2.00000
20 -7.0530 2.00000
21 -6.9229 2.00000
22 -6.4282 2.00000
23 -6.1712 2.00027
24 -6.0779 2.00267
25 -5.7529 2.00037
26 -0.0103 0.00000
27 0.2474 0.00000
28 0.4408 0.00000
29 0.6565 0.00000
30 0.8090 0.00000
31 1.3023 0.00000
32 1.4030 0.00000
33 1.4566 0.00000
34 1.5847 0.00000
35 1.7251 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2453 2.00000
2 -23.7337 2.00000
3 -23.6485 2.00000
4 -23.1024 2.00000
5 -14.3032 2.00000
6 -13.0981 2.00000
7 -12.9690 2.00000
8 -11.2477 2.00000
9 -10.7417 2.00000
10 -9.9256 2.00000
11 -9.5764 2.00000
12 -9.2299 2.00000
13 -9.1151 2.00000
14 -8.8213 2.00000
15 -8.4521 2.00000
16 -8.4464 2.00000
17 -8.0166 2.00000
18 -7.4964 2.00000
19 -7.4250 2.00000
20 -7.0539 2.00000
21 -6.9240 2.00000
22 -6.4290 2.00000
23 -6.1716 2.00027
24 -6.0787 2.00262
25 -5.7558 2.00656
26 0.1408 0.00000
27 0.2752 0.00000
28 0.4134 0.00000
29 0.6827 0.00000
30 0.7751 0.00000
31 1.0001 0.00000
32 1.3593 0.00000
33 1.4027 0.00000
34 1.5652 0.00000
35 1.7431 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2454 2.00000
2 -23.7336 2.00000
3 -23.6485 2.00000
4 -23.1023 2.00000
5 -14.3016 2.00000
6 -13.1029 2.00000
7 -12.9691 2.00000
8 -11.2366 2.00000
9 -10.7382 2.00000
10 -9.9422 2.00000
11 -9.5796 2.00000
12 -9.2395 2.00000
13 -9.1158 2.00000
14 -8.8221 2.00000
15 -8.4498 2.00000
16 -8.4161 2.00000
17 -8.0289 2.00000
18 -7.4869 2.00000
19 -7.4181 2.00000
20 -7.0593 2.00000
21 -6.9206 2.00000
22 -6.4343 2.00000
23 -6.1827 2.00020
24 -6.0892 2.00208
25 -5.7470 1.98680
26 0.1005 0.00000
27 0.3156 0.00000
28 0.4862 0.00000
29 0.5736 0.00000
30 0.9300 0.00000
31 1.2394 0.00000
32 1.2884 0.00000
33 1.4162 0.00000
34 1.6156 0.00000
35 1.6537 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2454 2.00000
2 -23.7336 2.00000
3 -23.6484 2.00000
4 -23.1024 2.00000
5 -14.3032 2.00000
6 -13.0980 2.00000
7 -12.9689 2.00000
8 -11.2476 2.00000
9 -10.7419 2.00000
10 -9.9268 2.00000
11 -9.5754 2.00000
12 -9.2300 2.00000
13 -9.1150 2.00000
14 -8.8218 2.00000
15 -8.4506 2.00000
16 -8.4464 2.00000
17 -8.0174 2.00000
18 -7.4964 2.00000
19 -7.4249 2.00000
20 -7.0542 2.00000
21 -6.9217 2.00000
22 -6.4291 2.00000
23 -6.1740 2.00025
24 -6.0786 2.00263
25 -5.7544 2.00360
26 0.1271 0.00000
27 0.2480 0.00000
28 0.4859 0.00000
29 0.6114 0.00000
30 0.8174 0.00000
31 0.8651 0.00000
32 1.3509 0.00000
33 1.5564 0.00000
34 1.6722 0.00000
35 1.6958 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2453 2.00000
2 -23.7337 2.00000
3 -23.6484 2.00000
4 -23.1023 2.00000
5 -14.3016 2.00000
6 -13.1030 2.00000
7 -12.9691 2.00000
8 -11.2366 2.00000
9 -10.7378 2.00000
10 -9.9411 2.00000
11 -9.5806 2.00000
12 -9.2397 2.00000
13 -9.1166 2.00000
14 -8.8214 2.00000
15 -8.4501 2.00000
16 -8.4158 2.00000
17 -8.0289 2.00000
18 -7.4866 2.00000
19 -7.4185 2.00000
20 -7.0595 2.00000
21 -6.9210 2.00000
22 -6.4337 2.00000
23 -6.1826 2.00020
24 -6.0888 2.00209
25 -5.7493 1.99209
26 0.2716 0.00000
27 0.3289 0.00000
28 0.5409 0.00000
29 0.5977 0.00000
30 0.8763 0.00000
31 0.9396 0.00000
32 1.3282 0.00000
33 1.4072 0.00000
34 1.4624 0.00000
35 1.6224 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2453 2.00000
2 -23.7337 2.00000
3 -23.6485 2.00000
4 -23.1023 2.00000
5 -14.3016 2.00000
6 -13.1029 2.00000
7 -12.9690 2.00000
8 -11.2366 2.00000
9 -10.7380 2.00000
10 -9.9423 2.00000
11 -9.5796 2.00000
12 -9.2399 2.00000
13 -9.1166 2.00000
14 -8.8220 2.00000
15 -8.4485 2.00000
16 -8.4161 2.00000
17 -8.0296 2.00000
18 -7.4868 2.00000
19 -7.4181 2.00000
20 -7.0594 2.00000
21 -6.9186 2.00000
22 -6.4342 2.00000
23 -6.1842 2.00019
24 -6.0891 2.00208
25 -5.7478 1.98872
26 0.2238 0.00000
27 0.3548 0.00000
28 0.4249 0.00000
29 0.6216 0.00000
30 0.9396 0.00000
31 0.9989 0.00000
32 1.2704 0.00000
33 1.4248 0.00000
34 1.5753 0.00000
35 1.6448 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2453 2.00000
2 -23.7335 2.00000
3 -23.6485 2.00000
4 -23.1025 2.00000
5 -14.3032 2.00000
6 -13.0980 2.00000
7 -12.9689 2.00000
8 -11.2477 2.00000
9 -10.7415 2.00000
10 -9.9255 2.00000
11 -9.5763 2.00000
12 -9.2301 2.00000
13 -9.1159 2.00000
14 -8.8212 2.00000
15 -8.4510 2.00000
16 -8.4459 2.00000
17 -8.0172 2.00000
18 -7.4965 2.00000
19 -7.4253 2.00000
20 -7.0544 2.00000
21 -6.9221 2.00000
22 -6.4288 2.00000
23 -6.1733 2.00025
24 -6.0784 2.00264
25 -5.7566 2.00825
26 0.1766 0.00000
27 0.2839 0.00000
28 0.5383 0.00000
29 0.6725 0.00000
30 0.8129 0.00000
31 0.9581 0.00000
32 1.2354 0.00000
33 1.3863 0.00000
34 1.5159 0.00000
35 1.6279 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2449 2.00000
2 -23.7333 2.00000
3 -23.6481 2.00000
4 -23.1019 2.00000
5 -14.3015 2.00000
6 -13.1027 2.00000
7 -12.9688 2.00000
8 -11.2361 2.00000
9 -10.7373 2.00000
10 -9.9408 2.00000
11 -9.5802 2.00000
12 -9.2396 2.00000
13 -9.1171 2.00000
14 -8.8209 2.00000
15 -8.4483 2.00000
16 -8.4155 2.00000
17 -8.0291 2.00000
18 -7.4861 2.00000
19 -7.4178 2.00000
20 -7.0592 2.00000
21 -6.9188 2.00000
22 -6.4332 2.00000
23 -6.1837 2.00019
24 -6.0881 2.00213
25 -5.7496 1.99284
26 0.3071 0.00000
27 0.3674 0.00000
28 0.5229 0.00000
29 0.6190 0.00000
30 0.9672 0.00000
31 1.0336 0.00000
32 1.2376 0.00000
33 1.2980 0.00000
34 1.5462 0.00000
35 1.5810 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
13.663 -16.741 -0.046 -0.019 0.007 0.057 0.024 -0.008
-16.741 20.540 0.058 0.025 -0.008 -0.073 -0.031 0.011
-0.046 0.058 -10.237 0.014 -0.041 12.644 -0.019 0.055
-0.019 0.025 0.014 -10.232 0.060 -0.019 12.636 -0.081
0.007 -0.008 -0.041 0.060 -10.320 0.055 -0.081 12.754
0.057 -0.073 12.644 -0.019 0.055 -15.535 0.026 -0.074
0.024 -0.031 -0.019 12.636 -0.081 0.026 -15.525 0.109
-0.008 0.011 0.055 -0.081 12.754 -0.074 0.109 -15.683
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.160 0.066 -0.019 0.065 0.027 -0.008
0.567 0.139 0.149 0.064 -0.023 0.030 0.013 -0.004
0.160 0.149 2.273 -0.032 0.082 0.288 -0.020 0.056
0.066 0.064 -0.032 2.283 -0.113 -0.020 0.284 -0.082
-0.019 -0.023 0.082 -0.113 2.441 0.056 -0.082 0.402
0.065 0.030 0.288 -0.020 0.056 0.041 -0.006 0.016
0.027 0.013 -0.020 0.284 -0.082 -0.006 0.041 -0.023
-0.008 -0.004 0.056 -0.082 0.402 0.016 -0.023 0.074
------------------------ 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 51.08851 1295.73210 -209.47889 -63.39004 -102.14596 -735.90708
Hartree 784.70793 1716.78942 605.36653 -53.44608 -65.43848 -484.48321
E(xc) -204.58551 -203.82203 -204.86070 -0.12256 -0.20898 -0.66667
Local -1415.53384 -3569.14392 -985.05177 117.14367 163.00880 1198.19219
n-local 12.88393 14.37949 15.91331 1.36499 0.35951 0.25997
augment 7.87301 6.85381 7.80549 -0.20127 0.11315 0.72606
Kinetic 752.30024 732.57663 757.80319 -3.75846 4.73934 23.42465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7326823 0.8985538 -4.9697738 -2.4097506 0.4273907 1.5459172
in kB -5.9804190 1.4396426 -7.9624589 -3.8608478 0.6847558 2.4768336
external PRESSURE = -4.1677451 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.197E+03 0.647E+02 0.457E+02 -.216E+03 -.726E+02 -.307E+01 0.187E+02 0.808E+01 0.448E-04 -.210E-03 -.187E-05
-.121E+03 -.375E+02 0.158E+03 0.122E+03 0.386E+02 -.175E+03 -.755E+00 -.143E+01 0.166E+02 0.326E-03 0.792E-04 -.580E-03
0.697E+02 0.683E+02 -.198E+03 -.645E+02 -.744E+02 0.218E+03 -.531E+01 0.611E+01 -.200E+02 -.278E-04 -.170E-03 0.829E-03
0.101E+03 -.130E+03 0.805E+01 -.110E+03 0.135E+03 -.162E+02 0.102E+02 -.516E+01 0.804E+01 0.152E-03 0.342E-03 0.103E-03
0.116E+03 0.145E+03 -.976E+01 -.118E+03 -.147E+03 0.950E+01 0.295E+01 0.180E+01 0.798E-01 -.249E-03 0.614E-03 0.810E-03
-.171E+03 0.752E+02 0.400E+02 0.174E+03 -.751E+02 -.405E+02 -.309E+01 -.221E+00 0.484E+00 0.579E-04 0.522E-03 -.271E-03
0.108E+03 -.847E+02 -.138E+03 -.110E+03 0.862E+02 0.141E+03 0.167E+01 -.155E+01 -.269E+01 -.191E-03 -.128E-02 0.903E-03
-.635E+02 -.166E+03 0.629E+02 0.708E+02 0.165E+03 -.644E+02 -.724E+01 -.124E+00 0.168E+01 0.831E-03 -.109E-03 -.581E-03
0.109E+02 0.422E+02 -.273E+02 -.109E+02 -.447E+02 0.290E+02 0.654E-01 0.264E+01 -.178E+01 -.345E-04 -.778E-05 0.304E-04
0.457E+02 0.150E+02 0.275E+02 -.481E+02 -.149E+02 -.295E+02 0.243E+01 -.151E+00 0.198E+01 -.286E-04 -.879E-05 0.370E-04
-.313E+02 0.224E+02 0.415E+02 0.327E+02 -.237E+02 -.443E+02 -.126E+01 0.110E+01 0.276E+01 0.263E-04 0.213E-06 -.580E-04
-.464E+02 0.693E+01 -.290E+02 0.485E+02 -.684E+01 0.313E+02 -.202E+01 -.135E+00 -.238E+01 0.404E-04 0.249E-04 0.156E-04
0.514E+02 -.146E+02 -.114E+02 -.544E+02 0.151E+02 0.113E+02 0.311E+01 -.541E+00 0.155E+00 -.436E-04 -.381E-04 0.868E-04
-.726E+01 -.238E+02 -.489E+02 0.855E+01 0.250E+02 0.515E+02 -.133E+01 -.122E+01 -.263E+01 -.184E-04 -.270E-04 0.634E-04
0.304E+01 -.394E+02 0.242E+02 -.148E+01 0.428E+02 -.271E+02 -.200E+01 -.292E+01 0.305E+01 -.150E-05 0.693E-04 0.302E-04
-.752E+01 -.285E+02 0.460E+02 0.713E+01 0.297E+02 -.483E+02 -.331E+00 -.102E+01 0.284E+01 0.542E-04 0.137E-04 -.366E-04
-.387E+02 -.338E+02 -.189E+02 0.407E+02 0.354E+02 0.207E+02 -.211E+01 -.154E+01 -.177E+01 0.916E-05 0.263E-04 -.233E-04
0.302E+02 -.314E+02 -.277E+01 -.325E+02 0.298E+02 0.535E+01 0.253E+01 0.266E+01 -.315E+01 0.879E-06 0.226E-03 -.359E-04
-----------------------------------------------------------------------------------------------
0.560E+01 -.170E+02 -.113E+02 0.000E+00 -.888E-13 0.143E-12 -.560E+01 0.170E+02 0.114E+02 0.949E-03 0.722E-04 0.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70870 2.23431 4.90658 -0.418488 -0.019340 0.164116
5.49003 4.71987 4.08023 0.298285 -0.243316 -0.019559
3.25263 3.52905 6.79374 -0.095344 0.067693 0.065454
3.61649 5.83740 5.42579 0.254136 -0.269453 -0.133052
3.30398 2.23036 5.78203 0.230780 -0.033470 -0.182669
5.95355 3.20914 4.45967 0.278818 -0.142763 -0.014228
2.94415 5.14885 6.76651 0.248053 -0.027393 -0.268065
4.96442 6.21901 4.46748 0.064943 -0.669420 0.232374
3.27182 0.99478 6.61314 0.016796 0.070776 -0.049264
2.14717 2.30260 4.84039 0.052108 -0.042991 0.014613
6.53813 2.67747 3.20759 0.081365 -0.230461 0.028545
6.92063 3.27172 5.59443 0.045297 -0.046478 -0.033422
1.47592 5.40285 6.69435 0.074159 -0.042267 0.008558
3.55937 5.72520 7.99271 -0.034940 0.001425 -0.011047
3.67252 7.96968 4.39712 -0.432620 0.424592 0.182466
5.03785 6.78592 3.06482 -0.721172 0.148711 0.525859
5.94527 6.95368 5.31711 -0.145055 0.035762 0.060296
3.29824 7.51328 4.90687 0.202879 1.018392 -0.570973
-----------------------------------------------------------------------------------
total drift: 0.004343 -0.010097 0.007267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3852824985 eV
energy without entropy= -90.3978763537 energy(sigma->0) = -90.38948045
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.209
2 1.236 2.990 0.005 4.231
3 1.238 2.967 0.005 4.210
4 1.236 2.967 0.004 4.207
5 0.672 0.950 0.298 1.920
6 0.673 0.966 0.317 1.955
7 0.671 0.949 0.301 1.921
8 0.667 0.920 0.291 1.878
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.148 0.001 0.000 0.149
17 0.152 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.68 1.23 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.567
User time (sec): 159.611
System time (sec): 0.956
Elapsed time (sec): 161.110
Maximum memory used (kb): 898288.
Average memory used (kb): N/A
Minor page faults: 144483
Major page faults: 0
Voluntary context switches: 5751