./iterations/neb0_image06_iter74_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:55:47
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 0.468 0.222 0.487- 5 1.64 6 1.65
2 0.541 0.468 0.408- 6 1.62 8 1.63
3 0.327 0.356 0.677- 5 1.64 7 1.64
4 0.366 0.589 0.550- 7 1.64 8 1.70
5 0.331 0.226 0.577- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.594 0.319 0.443- 11 1.48 12 1.49 2 1.62 1 1.65
7 0.296 0.517 0.681- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.499 0.620 0.450- 17 1.49 16 1.51 2 1.63 4 1.70
9 0.328 0.106 0.663- 5 1.48
10 0.216 0.232 0.483- 5 1.48
11 0.656 0.268 0.319- 6 1.48
12 0.689 0.334 0.557- 6 1.49
13 0.148 0.539 0.675- 7 1.49
14 0.350 0.570 0.809- 7 1.49
15 0.369 0.786 0.426-
16 0.505 0.681 0.312- 8 1.51
17 0.599 0.693 0.534- 8 1.49
18 0.328 0.746 0.480-
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)
0.468247040 0.221955390 0.486838030
0.541299810 0.468388430 0.407965370
0.327234330 0.355768370 0.677426970
0.365504200 0.588973410 0.550187620
0.331011160 0.225941250 0.576735990
0.594125560 0.319309040 0.443311480
0.295511970 0.517123770 0.680532850
0.499001370 0.619677750 0.450314350
0.327931620 0.106037100 0.663108290
0.216074240 0.231621780 0.483015430
0.656267500 0.268066790 0.318864820
0.689081460 0.334190110 0.557122490
0.148417180 0.539198460 0.675219350
0.349626460 0.569813150 0.808770170
0.369077470 0.786271310 0.425889490
0.504699870 0.681393530 0.312300430
0.598523530 0.692594100 0.533559860
0.328451350 0.746194210 0.479894990
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)
0.46824704 0.22195539 0.48683803
0.54129981 0.46838843 0.40796537
0.32723433 0.35576837 0.67742697
0.36550420 0.58897341 0.55018762
0.33101116 0.22594125 0.57673599
0.59412556 0.31930904 0.44331148
0.29551197 0.51712377 0.68053285
0.49900137 0.61967775 0.45031435
0.32793162 0.10603710 0.66310829
0.21607424 0.23162178 0.48301543
0.65626750 0.26806679 0.31886482
0.68908146 0.33419011 0.55712249
0.14841718 0.53919846 0.67521935
0.34962646 0.56981315 0.80877017
0.36907747 0.78627131 0.42588949
0.50469987 0.68139353 0.31230043
0.59852353 0.69259410 0.53355986
0.32845135 0.74619421 0.47989499
position of ions in cartesian coordinates (Angst):
4.68247040 2.21955390 4.86838030
5.41299810 4.68388430 4.07965370
3.27234330 3.55768370 6.77426970
3.65504200 5.88973410 5.50187620
3.31011160 2.25941250 5.76735990
5.94125560 3.19309040 4.43311480
2.95511970 5.17123770 6.80532850
4.99001370 6.19677750 4.50314350
3.27931620 1.06037100 6.63108290
2.16074240 2.31621780 4.83015430
6.56267500 2.68066790 3.18864820
6.89081460 3.34190110 5.57122490
1.48417180 5.39198460 6.75219350
3.49626460 5.69813150 8.08770170
3.69077470 7.86271310 4.25889490
5.04699870 6.81393530 3.12300430
5.98523530 6.92594100 5.33559860
3.28451350 7.46194210 4.79894990
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1343
Maximum index for augmentation-charges 4067 (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) : 0.3762841E+03 (-0.1431532E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -2942.17936692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66669135
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00553638
eigenvalues EBANDS = -268.16011452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.28409077 eV
energy without entropy = 376.28962715 energy(sigma->0) = 376.28593623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3720818E+03 (-0.3597734E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -2942.17936692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66669135
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00367890
eigenvalues EBANDS = -640.25109327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.20232731 eV
energy without entropy = 4.19864841 energy(sigma->0) = 4.20110101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9978811E+02 (-0.9946755E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -2942.17936692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66669135
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01642946
eigenvalues EBANDS = -740.05195577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58578463 eV
energy without entropy = -95.60221409 energy(sigma->0) = -95.59126112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4561609E+01 (-0.4550699E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -2942.17936692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66669135
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835167
eigenvalues EBANDS = -744.61548701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14739367 eV
energy without entropy = -100.16574534 energy(sigma->0) = -100.15351089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9369611E-01 (-0.9365814E-01)
number of electron 50.0000060 magnetization
augmentation part 2.7032488 magnetization
Broyden mixing:
rms(total) = 0.22696E+01 rms(broyden)= 0.22688E+01
rms(prec ) = 0.27720E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -2942.17936692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66669135
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01801103
eigenvalues EBANDS = -744.70884249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24108978 eV
energy without entropy = -100.25910081 energy(sigma->0) = -100.24709346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8641525E+01 (-0.3080612E+01)
number of electron 50.0000050 magnetization
augmentation part 2.1372424 magnetization
Broyden mixing:
rms(total) = 0.11828E+01 rms(broyden)= 0.11825E+01
rms(prec ) = 0.13147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
1.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3044.97153978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.38890835
PAW double counting = 3157.21786100 -3095.60787717
entropy T*S EENTRO = 0.02237834
eigenvalues EBANDS = -638.52204550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59956431 eV
energy without entropy = -91.62194265 energy(sigma->0) = -91.60702376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8486564E+00 (-0.1697761E+00)
number of electron 50.0000049 magnetization
augmentation part 2.0476132 magnetization
Broyden mixing:
rms(total) = 0.48128E+00 rms(broyden)= 0.48121E+00
rms(prec ) = 0.58641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.1170 1.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3072.30212311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52924779
PAW double counting = 4870.02877809 -4808.54695769
entropy T*S EENTRO = 0.02407900
eigenvalues EBANDS = -612.35668246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75090794 eV
energy without entropy = -90.77498694 energy(sigma->0) = -90.75893427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3838350E+00 (-0.5275926E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0669209 magnetization
Broyden mixing:
rms(total) = 0.16552E+00 rms(broyden)= 0.16551E+00
rms(prec ) = 0.22721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.1868 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3088.41799455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79201871
PAW double counting = 5628.81269742 -5567.33609376
entropy T*S EENTRO = 0.02327667
eigenvalues EBANDS = -597.11372791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36707296 eV
energy without entropy = -90.39034963 energy(sigma->0) = -90.37483185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9045213E-01 (-0.1305650E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0693689 magnetization
Broyden mixing:
rms(total) = 0.42398E-01 rms(broyden)= 0.42378E-01
rms(prec ) = 0.87483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
2.3972 1.0948 1.0948 1.6050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3104.87580409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79278302
PAW double counting = 5932.68980220 -5871.26465066
entropy T*S EENTRO = 0.02236307
eigenvalues EBANDS = -581.51386481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27662083 eV
energy without entropy = -90.29898390 energy(sigma->0) = -90.28407519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9729038E-02 (-0.4216380E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0598934 magnetization
Broyden mixing:
rms(total) = 0.30459E-01 rms(broyden)= 0.30447E-01
rms(prec ) = 0.55357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
2.3894 2.3894 0.9410 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3114.33811382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16159350
PAW double counting = 5947.69803363 -5886.28504871
entropy T*S EENTRO = 0.02240192
eigenvalues EBANDS = -572.39850876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26689179 eV
energy without entropy = -90.28929371 energy(sigma->0) = -90.27435910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4440105E-02 (-0.1153800E-02)
number of electron 50.0000050 magnetization
augmentation part 2.0664979 magnetization
Broyden mixing:
rms(total) = 0.15531E-01 rms(broyden)= 0.15520E-01
rms(prec ) = 0.32205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6034 2.2593 1.0233 1.0747 1.1568 1.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3116.22094530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09993949
PAW double counting = 5865.03902165 -5803.58276358
entropy T*S EENTRO = 0.02345571
eigenvalues EBANDS = -570.50279030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27133189 eV
energy without entropy = -90.29478760 energy(sigma->0) = -90.27915046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1690691E-02 (-0.2769177E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0656463 magnetization
Broyden mixing:
rms(total) = 0.11863E-01 rms(broyden)= 0.11862E-01
rms(prec ) = 0.23515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
2.9916 2.7231 1.2832 1.2832 0.9727 1.1337 1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3118.57491644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18237555
PAW double counting = 5882.09816602 -5820.64276603
entropy T*S EENTRO = 0.02342626
eigenvalues EBANDS = -568.23205840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27302259 eV
energy without entropy = -90.29644884 energy(sigma->0) = -90.28083134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.4441382E-02 (-0.2685531E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0647880 magnetization
Broyden mixing:
rms(total) = 0.83898E-02 rms(broyden)= 0.83849E-02
rms(prec ) = 0.13976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6455
3.4375 2.4740 2.0521 0.9201 1.1035 1.1035 1.0365 1.0365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3120.44988309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19250668
PAW double counting = 5872.78725440 -5811.32256819
entropy T*S EENTRO = 0.02331085
eigenvalues EBANDS = -566.38083506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27746397 eV
energy without entropy = -90.30077482 energy(sigma->0) = -90.28523425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1835012E-02 (-0.4374496E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0642954 magnetization
Broyden mixing:
rms(total) = 0.54229E-02 rms(broyden)= 0.54225E-02
rms(prec ) = 0.93645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
4.6614 2.6278 2.2134 0.9497 1.0655 1.1736 1.1736 1.1073 1.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3121.32114787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22062433
PAW double counting = 5884.48200549 -5823.01866992
entropy T*S EENTRO = 0.02364611
eigenvalues EBANDS = -565.53850756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27929898 eV
energy without entropy = -90.30294509 energy(sigma->0) = -90.28718101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3269357E-02 (-0.1019622E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0630972 magnetization
Broyden mixing:
rms(total) = 0.38269E-02 rms(broyden)= 0.38215E-02
rms(prec ) = 0.58274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8454
5.5757 2.7083 2.2039 1.7289 0.9523 0.9523 1.1102 1.1102 1.0561 1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3121.97594700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22940752
PAW double counting = 5885.63994353 -5824.17980757
entropy T*S EENTRO = 0.02409559
eigenvalues EBANDS = -564.89301084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28256834 eV
energy without entropy = -90.30666392 energy(sigma->0) = -90.29060020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1617790E-02 (-0.2432377E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0639044 magnetization
Broyden mixing:
rms(total) = 0.22556E-02 rms(broyden)= 0.22547E-02
rms(prec ) = 0.34164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8209
5.9819 2.7472 2.3941 1.7501 1.0608 1.0608 1.0906 1.0906 0.8861 0.9835
0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3121.93159008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21850006
PAW double counting = 5882.70752588 -5821.24564750
entropy T*S EENTRO = 0.02411733
eigenvalues EBANDS = -564.92984227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28418613 eV
energy without entropy = -90.30830346 energy(sigma->0) = -90.29222524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5466664E-03 (-0.1123110E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0640100 magnetization
Broyden mixing:
rms(total) = 0.13925E-02 rms(broyden)= 0.13907E-02
rms(prec ) = 0.22314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8732
6.3551 2.8148 2.1386 2.1386 1.0691 1.0691 1.4721 1.1428 1.1428 0.9647
1.1181 1.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3121.96284931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21877323
PAW double counting = 5883.96208687 -5822.50057938
entropy T*S EENTRO = 0.02404845
eigenvalues EBANDS = -564.89896310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28473279 eV
energy without entropy = -90.30878125 energy(sigma->0) = -90.29274894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.6942064E-03 (-0.1370955E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0640301 magnetization
Broyden mixing:
rms(total) = 0.14160E-02 rms(broyden)= 0.14150E-02
rms(prec ) = 0.19048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9275
7.2718 3.5790 2.5943 2.2030 1.0635 1.0635 1.3651 1.0035 1.0035 1.0672
1.0672 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3121.88629148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21376986
PAW double counting = 5883.16412080 -5821.70258208
entropy T*S EENTRO = 0.02409027
eigenvalues EBANDS = -564.97128482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28542700 eV
energy without entropy = -90.30951727 energy(sigma->0) = -90.29345709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7441955E-04 (-0.1663565E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0640858 magnetization
Broyden mixing:
rms(total) = 0.11368E-02 rms(broyden)= 0.11367E-02
rms(prec ) = 0.14797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9126
7.3472 3.8136 2.6610 2.2021 1.6383 1.1146 1.1146 0.9345 0.9734 0.9734
1.0894 1.0894 0.9122 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3121.88764891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21331637
PAW double counting = 5883.12290261 -5821.66143645
entropy T*S EENTRO = 0.02413564
eigenvalues EBANDS = -564.96952113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28550142 eV
energy without entropy = -90.30963706 energy(sigma->0) = -90.29354663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.7461372E-04 (-0.3228616E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0640240 magnetization
Broyden mixing:
rms(total) = 0.34184E-03 rms(broyden)= 0.34002E-03
rms(prec ) = 0.49699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9268
7.5898 4.2409 2.6658 2.3107 1.8297 0.9922 0.9922 1.0789 1.0789 1.1195
1.1195 1.0162 1.0162 0.9478 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3121.89182524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21384646
PAW double counting = 5883.46672284 -5822.00544761
entropy T*S EENTRO = 0.02416345
eigenvalues EBANDS = -564.96578637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28557603 eV
energy without entropy = -90.30973948 energy(sigma->0) = -90.29363052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4848030E-04 (-0.6910454E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0639798 magnetization
Broyden mixing:
rms(total) = 0.46622E-03 rms(broyden)= 0.46615E-03
rms(prec ) = 0.59053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9204
7.7831 4.3526 2.5857 2.5857 1.7865 1.4936 1.0892 1.0892 1.1270 1.1270
0.9663 0.9663 0.9871 0.9871 0.9000 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3121.88791084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21382534
PAW double counting = 5883.57872887 -5822.11750588
entropy T*S EENTRO = 0.02416885
eigenvalues EBANDS = -564.96968130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28562451 eV
energy without entropy = -90.30979336 energy(sigma->0) = -90.29368080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.2997614E-04 (-0.3233878E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0639783 magnetization
Broyden mixing:
rms(total) = 0.46351E-03 rms(broyden)= 0.46350E-03
rms(prec ) = 0.59206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9891
7.9853 4.8721 2.9890 2.6679 2.2212 1.8180 0.9662 0.9662 1.0881 1.0881
1.1171 1.1171 1.0126 1.0126 0.9731 0.9731 0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3121.88682813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21379939
PAW double counting = 5883.38432689 -5821.92306854
entropy T*S EENTRO = 0.02419657
eigenvalues EBANDS = -564.97083113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28565449 eV
energy without entropy = -90.30985106 energy(sigma->0) = -90.29372001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.8979187E-05 (-0.3225615E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0639783 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.23759925
-Hartree energ DENC = -3121.89074187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21400733
PAW double counting = 5883.25334618 -5821.79208178
entropy T*S EENTRO = 0.02422473
eigenvalues EBANDS = -564.96716851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28566347 eV
energy without entropy = -90.30988819 energy(sigma->0) = -90.29373838
--------------------------------------------------------------------------------------------------------
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 -79.6431 2 -79.6134 3 -79.5752 4 -79.6268 5 -93.0064
6 -93.0565 7 -93.0951 8 -93.3885 9 -39.5841 10 -39.5577
11 -39.7217 12 -39.6624 13 -39.6162 14 -39.6200 15 -40.6170
16 -39.6511 17 -39.7912 18 -41.0306
E-fermi : -5.6678 XC(G=0): -2.5645 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3012 2.00000
2 -23.7526 2.00000
3 -23.7066 2.00000
4 -23.1411 2.00000
5 -14.3603 2.00000
6 -13.1100 2.00000
7 -13.0150 2.00000
8 -11.2662 2.00000
9 -10.7229 2.00000
10 -10.0512 2.00000
11 -9.5349 2.00000
12 -9.2289 2.00000
13 -9.1587 2.00000
14 -8.9689 2.00000
15 -8.4574 2.00000
16 -8.3508 2.00000
17 -8.0224 2.00000
18 -7.4684 2.00000
19 -7.4504 2.00000
20 -7.0382 2.00000
21 -6.9400 2.00000
22 -6.4834 2.00000
23 -6.1469 2.00365
24 -5.9727 2.05311
25 -5.8158 1.94606
26 0.0193 0.00000
27 0.2687 0.00000
28 0.4833 0.00000
29 0.6601 0.00000
30 0.8132 0.00000
31 1.3232 0.00000
32 1.3774 0.00000
33 1.5232 0.00000
34 1.5901 0.00000
35 1.6688 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3015 2.00000
2 -23.7532 2.00000
3 -23.7070 2.00000
4 -23.1417 2.00000
5 -14.3605 2.00000
6 -13.1104 2.00000
7 -13.0153 2.00000
8 -11.2667 2.00000
9 -10.7231 2.00000
10 -10.0509 2.00000
11 -9.5359 2.00000
12 -9.2297 2.00000
13 -9.1595 2.00000
14 -8.9688 2.00000
15 -8.4580 2.00000
16 -8.3513 2.00000
17 -8.0228 2.00000
18 -7.4692 2.00000
19 -7.4514 2.00000
20 -7.0394 2.00000
21 -6.9409 2.00000
22 -6.4840 2.00000
23 -6.1465 2.00368
24 -5.9731 2.05293
25 -5.8198 1.95802
26 0.2143 0.00000
27 0.2594 0.00000
28 0.4571 0.00000
29 0.6425 0.00000
30 0.7964 0.00000
31 1.0132 0.00000
32 1.3708 0.00000
33 1.4315 0.00000
34 1.5855 0.00000
35 1.7520 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3015 2.00000
2 -23.7532 2.00000
3 -23.7072 2.00000
4 -23.1415 2.00000
5 -14.3593 2.00000
6 -13.1142 2.00000
7 -13.0152 2.00000
8 -11.2590 2.00000
9 -10.7202 2.00000
10 -10.0592 2.00000
11 -9.5422 2.00000
12 -9.2381 2.00000
13 -9.1577 2.00000
14 -8.9698 2.00000
15 -8.4583 2.00000
16 -8.3271 2.00000
17 -8.0336 2.00000
18 -7.4566 2.00000
19 -7.4504 2.00000
20 -7.0427 2.00000
21 -6.9367 2.00000
22 -6.4911 2.00000
23 -6.1516 2.00330
24 -5.9855 2.04722
25 -5.8111 1.93100
26 0.1026 0.00000
27 0.3639 0.00000
28 0.5153 0.00000
29 0.5884 0.00000
30 0.9632 0.00000
31 1.2017 0.00000
32 1.2794 0.00000
33 1.4000 0.00000
34 1.5756 0.00000
35 1.7140 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3015 2.00000
2 -23.7532 2.00000
3 -23.7071 2.00000
4 -23.1415 2.00000
5 -14.3605 2.00000
6 -13.1103 2.00000
7 -13.0153 2.00000
8 -11.2667 2.00000
9 -10.7233 2.00000
10 -10.0516 2.00000
11 -9.5353 2.00000
12 -9.2293 2.00000
13 -9.1601 2.00000
14 -8.9692 2.00000
15 -8.4567 2.00000
16 -8.3512 2.00000
17 -8.0237 2.00000
18 -7.4693 2.00000
19 -7.4513 2.00000
20 -7.0394 2.00000
21 -6.9387 2.00000
22 -6.4843 2.00000
23 -6.1494 2.00346
24 -5.9730 2.05295
25 -5.8178 1.95222
26 0.1942 0.00000
27 0.2549 0.00000
28 0.5145 0.00000
29 0.6170 0.00000
30 0.8139 0.00000
31 0.8798 0.00000
32 1.3961 0.00000
33 1.4922 0.00000
34 1.6952 0.00000
35 1.7618 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3015 2.00000
2 -23.7532 2.00000
3 -23.7070 2.00000
4 -23.1415 2.00000
5 -14.3593 2.00000
6 -13.1144 2.00000
7 -13.0152 2.00000
8 -11.2590 2.00000
9 -10.7197 2.00000
10 -10.0585 2.00000
11 -9.5427 2.00000
12 -9.2384 2.00000
13 -9.1580 2.00000
14 -8.9693 2.00000
15 -8.4584 2.00000
16 -8.3270 2.00000
17 -8.0335 2.00000
18 -7.4565 2.00000
19 -7.4507 2.00000
20 -7.0430 2.00000
21 -6.9371 2.00000
22 -6.4907 2.00000
23 -6.1507 2.00337
24 -5.9847 2.04756
25 -5.8144 1.94173
26 0.2717 0.00000
27 0.3779 0.00000
28 0.5548 0.00000
29 0.6440 0.00000
30 0.8549 0.00000
31 0.9455 0.00000
32 1.2978 0.00000
33 1.4268 0.00000
34 1.4798 0.00000
35 1.5742 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3014 2.00000
2 -23.7532 2.00000
3 -23.7072 2.00000
4 -23.1415 2.00000
5 -14.3594 2.00000
6 -13.1142 2.00000
7 -13.0151 2.00000
8 -11.2590 2.00000
9 -10.7199 2.00000
10 -10.0593 2.00000
11 -9.5421 2.00000
12 -9.2381 2.00000
13 -9.1588 2.00000
14 -8.9697 2.00000
15 -8.4572 2.00000
16 -8.3269 2.00000
17 -8.0343 2.00000
18 -7.4567 2.00000
19 -7.4504 2.00000
20 -7.0427 2.00000
21 -6.9348 2.00000
22 -6.4910 2.00000
23 -6.1531 2.00320
24 -5.9849 2.04750
25 -5.8123 1.93508
26 0.2235 0.00000
27 0.3968 0.00000
28 0.5203 0.00000
29 0.6053 0.00000
30 0.9553 0.00000
31 0.9872 0.00000
32 1.2191 0.00000
33 1.3870 0.00000
34 1.5721 0.00000
35 1.6586 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3015 2.00000
2 -23.7530 2.00000
3 -23.7071 2.00000
4 -23.1416 2.00000
5 -14.3605 2.00000
6 -13.1104 2.00000
7 -13.0153 2.00000
8 -11.2667 2.00000
9 -10.7229 2.00000
10 -10.0508 2.00000
11 -9.5357 2.00000
12 -9.2296 2.00000
13 -9.1606 2.00000
14 -8.9687 2.00000
15 -8.4567 2.00000
16 -8.3513 2.00000
17 -8.0235 2.00000
18 -7.4692 2.00000
19 -7.4517 2.00000
20 -7.0396 2.00000
21 -6.9390 2.00000
22 -6.4841 2.00000
23 -6.1480 2.00357
24 -5.9725 2.05320
25 -5.8210 1.96171
26 0.2285 0.00000
27 0.3252 0.00000
28 0.5444 0.00000
29 0.6694 0.00000
30 0.8263 0.00000
31 0.9702 0.00000
32 1.2522 0.00000
33 1.4144 0.00000
34 1.4483 0.00000
35 1.6203 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3010 2.00000
2 -23.7528 2.00000
3 -23.7068 2.00000
4 -23.1411 2.00000
5 -14.3592 2.00000
6 -13.1141 2.00000
7 -13.0149 2.00000
8 -11.2585 2.00000
9 -10.7192 2.00000
10 -10.0582 2.00000
11 -9.5423 2.00000
12 -9.2379 2.00000
13 -9.1588 2.00000
14 -8.9688 2.00000
15 -8.4568 2.00000
16 -8.3267 2.00000
17 -8.0337 2.00000
18 -7.4559 2.00000
19 -7.4502 2.00000
20 -7.0425 2.00000
21 -6.9348 2.00000
22 -6.4902 2.00000
23 -6.1517 2.00329
24 -5.9834 2.04817
25 -5.8151 1.94406
26 0.3168 0.00000
27 0.4150 0.00000
28 0.5786 0.00000
29 0.6241 0.00000
30 0.9580 0.00000
31 1.0470 0.00000
32 1.2331 0.00000
33 1.2659 0.00000
34 1.5042 0.00000
35 1.5741 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
13.671 -16.750 -0.047 -0.022 0.006 0.059 0.028 -0.007
-16.750 20.553 0.059 0.029 -0.007 -0.075 -0.036 0.009
-0.047 0.059 -10.245 0.012 -0.039 12.655 -0.016 0.052
-0.022 0.029 0.012 -10.245 0.061 -0.016 12.654 -0.082
0.006 -0.007 -0.039 0.061 -10.331 0.052 -0.082 12.769
0.059 -0.075 12.655 -0.016 0.052 -15.551 0.021 -0.069
0.028 -0.036 -0.016 12.654 -0.082 0.021 -15.549 0.110
-0.007 0.009 0.052 -0.082 12.769 -0.069 0.110 -15.704
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.164 0.078 -0.024 0.066 0.032 -0.009
0.569 0.140 0.152 0.073 -0.018 0.031 0.015 -0.004
0.164 0.152 2.277 -0.028 0.077 0.287 -0.017 0.053
0.078 0.073 -0.028 2.288 -0.118 -0.017 0.288 -0.084
-0.024 -0.018 0.077 -0.118 2.443 0.054 -0.084 0.403
0.066 0.031 0.287 -0.017 0.054 0.041 -0.005 0.015
0.032 0.015 -0.017 0.288 -0.084 -0.005 0.042 -0.023
-0.009 -0.004 0.053 -0.084 0.403 0.015 -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 24.63368 1299.84785 -171.24612 -62.70075 -73.74144 -743.57419
Hartree 760.72563 1724.99745 636.16986 -49.90376 -51.00153 -487.43553
E(xc) -204.81456 -204.09173 -205.07373 -0.14245 -0.19699 -0.65476
Local -1364.90387 -3582.17125 -1053.87487 112.19069 121.83958 1208.68206
n-local 13.03298 14.20127 16.46440 1.37558 0.85599 -0.31401
augment 7.85453 6.97000 7.75177 -0.18024 -0.04162 0.77902
Kinetic 753.16220 735.07055 757.89441 -3.49890 1.99713 24.18794
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7763468 2.3571956 -4.3812238 -2.8598371 -0.2888849 1.6705247
in kB -4.4482000 3.7766453 -7.0194974 -4.5819661 -0.4628449 2.6764769
external PRESSURE = -2.5636840 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
-----------------------------------------------------------------------------------------------
-.416E+02 0.202E+03 0.698E+02 0.440E+02 -.221E+03 -.791E+02 -.199E+01 0.191E+02 0.912E+01 0.637E-03 -.498E-03 -.515E-03
-.108E+03 -.353E+02 0.165E+03 0.106E+03 0.355E+02 -.182E+03 0.273E+01 -.358E+00 0.165E+02 0.599E-03 0.797E-04 0.122E-03
0.682E+02 0.697E+02 -.194E+03 -.628E+02 -.759E+02 0.214E+03 -.544E+01 0.623E+01 -.192E+02 0.454E-03 -.118E-04 -.833E-03
0.916E+02 -.140E+03 -.699E+01 -.101E+03 0.147E+03 -.449E-02 0.928E+01 -.731E+01 0.698E+01 0.670E-03 0.611E-03 -.559E-03
0.118E+03 0.143E+03 -.123E+02 -.121E+03 -.145E+03 0.123E+02 0.263E+01 0.211E+01 0.146E+00 0.829E-03 -.331E-03 -.773E-03
-.175E+03 0.789E+02 0.426E+02 0.178E+03 -.779E+02 -.427E+02 -.302E+01 -.129E+01 0.219E+00 0.296E-03 -.157E-02 0.318E-03
0.109E+03 -.848E+02 -.140E+03 -.111E+03 0.856E+02 0.143E+03 0.200E+01 -.935E+00 -.274E+01 0.393E-03 0.280E-03 -.512E-03
-.727E+02 -.163E+03 0.602E+02 0.796E+02 0.163E+03 -.618E+02 -.709E+01 -.938E-01 0.184E+01 -.164E-03 0.108E-02 0.315E-03
0.110E+02 0.426E+02 -.286E+02 -.110E+02 -.454E+02 0.305E+02 0.653E-01 0.262E+01 -.191E+01 0.816E-04 -.717E-04 -.119E-03
0.465E+02 0.151E+02 0.275E+02 -.490E+02 -.150E+02 -.296E+02 0.246E+01 -.115E+00 0.202E+01 0.475E-04 -.621E-04 -.666E-04
-.321E+02 0.216E+02 0.409E+02 0.335E+02 -.229E+02 -.436E+02 -.134E+01 0.106E+01 0.274E+01 0.207E-04 -.911E-04 0.560E-04
-.469E+02 0.553E+01 -.291E+02 0.490E+02 -.538E+01 0.316E+02 -.199E+01 -.356E+00 -.240E+01 0.110E-04 -.767E-04 -.665E-04
0.516E+02 -.140E+02 -.120E+02 -.547E+02 0.145E+02 0.117E+02 0.314E+01 -.456E+00 0.796E-01 -.508E-04 0.420E-04 -.627E-04
-.527E+01 -.223E+02 -.494E+02 0.651E+01 0.235E+02 0.521E+02 -.113E+01 -.110E+01 -.276E+01 0.953E-04 0.736E-04 0.568E-05
0.346E+01 -.391E+02 0.276E+02 -.201E+01 0.421E+02 -.306E+02 -.212E+01 -.255E+01 0.320E+01 0.104E-03 -.507E-04 0.557E-04
-.842E+01 -.293E+02 0.455E+02 0.816E+01 0.304E+02 -.479E+02 -.265E+00 -.116E+01 0.280E+01 0.628E-04 0.675E-04 0.454E-04
-.397E+02 -.334E+02 -.185E+02 0.418E+02 0.349E+02 0.203E+02 -.213E+01 -.157E+01 -.175E+01 -.433E-04 0.939E-05 -.603E-04
0.325E+02 -.326E+02 0.871E+00 -.349E+02 0.314E+02 0.166E+01 0.266E+01 0.229E+01 -.325E+01 0.121E-03 -.676E-04 0.332E-04
-----------------------------------------------------------------------------------------------
0.157E+01 -.161E+02 -.116E+02 -.426E-13 -.142E-12 -.122E-12 -.156E+01 0.161E+02 0.116E+02 0.416E-02 -.587E-03 -.261E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68247 2.21955 4.86838 0.391272 0.067773 -0.103070
5.41300 4.68388 4.07965 0.346843 -0.116013 -0.223650
3.27234 3.55768 6.77427 0.015707 0.009558 0.070456
3.65504 5.88973 5.50188 0.322091 -0.272509 -0.019715
3.31011 2.25941 5.76736 -0.145671 -0.050823 0.094341
5.94126 3.19309 4.43311 -0.034999 -0.249874 0.129965
2.95512 5.17124 6.80533 0.108222 -0.150989 -0.061004
4.99001 6.19678 4.50314 -0.198227 -0.271741 0.213001
3.27932 1.06037 6.63108 0.003818 -0.146010 0.012893
2.16074 2.31622 4.83015 -0.101068 -0.013490 -0.048964
6.56267 2.68067 3.18865 0.036745 -0.234083 0.065927
6.89081 3.34190 5.57122 0.096793 -0.209258 0.021622
1.48417 5.39198 6.75219 0.018018 0.037886 -0.131670
3.49626 5.69813 8.08770 0.098068 0.048345 -0.088219
3.69077 7.86271 4.25889 -0.669565 0.461214 0.266720
5.04700 6.81394 3.12300 -0.520159 -0.019828 0.432337
5.98524 6.92594 5.33560 -0.012819 -0.043518 0.091147
3.28451 7.46194 4.79895 0.244932 1.153361 -0.722118
-----------------------------------------------------------------------------------
total drift: 0.011918 0.006363 0.004274
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2856634684 eV
energy without entropy= -90.3098881949 energy(sigma->0) = -90.29373838
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.212
2 1.237 2.995 0.005 4.236
3 1.237 2.973 0.005 4.216
4 1.236 2.971 0.005 4.211
5 0.674 0.963 0.309 1.947
6 0.674 0.966 0.314 1.955
7 0.671 0.954 0.306 1.932
8 0.667 0.926 0.297 1.890
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.149 0.001 0.000 0.150
17 0.152 0.001 0.000 0.152
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.73 1.25 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 161.273
User time (sec): 159.893
System time (sec): 1.380
Elapsed time (sec): 161.573
Maximum memory used (kb): 890816.
Average memory used (kb): N/A
Minor page faults: 184319
Major page faults: 0
Voluntary context switches: 5671