iterations/neb0_image04_iter14_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 21:06:48
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 0.469 0.229 0.482- 5 1.64 6 1.65
2 0.555 0.467 0.382- 6 1.67 8 1.74
3 0.332 0.371 0.666- 7 1.67 5 1.67
4 0.320 0.641 0.584- 18 0.97 7 1.69
5 0.331 0.234 0.570- 9 1.49 10 1.49 1 1.64 3 1.67
6 0.602 0.317 0.437- 11 1.50 12 1.50 1 1.65 2 1.67
7 0.278 0.526 0.700- 14 1.53 13 1.54 3 1.67 4 1.69
8 0.510 0.635 0.401- 16 1.47 17 1.51 2 1.74
9 0.329 0.116 0.660- 5 1.49
10 0.215 0.238 0.477- 5 1.49
11 0.668 0.239 0.328- 6 1.50
12 0.694 0.331 0.555- 6 1.50
13 0.126 0.507 0.712- 7 1.54
14 0.344 0.550 0.836- 7 1.53
15 0.368 0.763 0.376-
16 0.568 0.694 0.279- 8 1.47
17 0.583 0.679 0.526- 8 1.51
18 0.319 0.736 0.562- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469257880 0.229315350 0.481732290
0.554586680 0.467332040 0.382400350
0.331781270 0.371245650 0.665717660
0.320365650 0.641491930 0.583727610
0.331243850 0.234030150 0.569706580
0.602194010 0.316668280 0.437365920
0.277908330 0.526100690 0.699547360
0.510227810 0.634702760 0.400815900
0.328653420 0.115532360 0.660006080
0.214558510 0.237918500 0.476607840
0.667966100 0.238912540 0.327508390
0.693854090 0.330630140 0.555305480
0.126102540 0.507102840 0.712236420
0.344050300 0.550212140 0.835821500
0.367857380 0.762648740 0.376011170
0.567643990 0.693598500 0.278866170
0.582854100 0.678843690 0.525755310
0.318980250 0.736231680 0.561925990
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)
0.46925788 0.22931535 0.48173229
0.55458668 0.46733204 0.38240035
0.33178127 0.37124565 0.66571766
0.32036565 0.64149193 0.58372761
0.33124385 0.23403015 0.56970658
0.60219401 0.31666828 0.43736592
0.27790833 0.52610069 0.69954736
0.51022781 0.63470276 0.40081590
0.32865342 0.11553236 0.66000608
0.21455851 0.23791850 0.47660784
0.66796610 0.23891254 0.32750839
0.69385409 0.33063014 0.55530548
0.12610254 0.50710284 0.71223642
0.34405030 0.55021214 0.83582150
0.36785738 0.76264874 0.37601117
0.56764399 0.69359850 0.27886617
0.58285410 0.67884369 0.52575531
0.31898025 0.73623168 0.56192599
position of ions in cartesian coordinates (Angst):
4.69257880 2.29315350 4.81732290
5.54586680 4.67332040 3.82400350
3.31781270 3.71245650 6.65717660
3.20365650 6.41491930 5.83727610
3.31243850 2.34030150 5.69706580
6.02194010 3.16668280 4.37365920
2.77908330 5.26100690 6.99547360
5.10227810 6.34702760 4.00815900
3.28653420 1.15532360 6.60006080
2.14558510 2.37918500 4.76607840
6.67966100 2.38912540 3.27508390
6.93854090 3.30630140 5.55305480
1.26102540 5.07102840 7.12236420
3.44050300 5.50212140 8.35821500
3.67857380 7.62648740 3.76011170
5.67643990 6.93598500 2.78866170
5.82854100 6.78843690 5.25755310
3.18980250 7.36231680 5.61925990
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1347
Maximum index for augmentation-charges 4065 (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) : 0.3591904E+03 (-0.1425132E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2704.69875907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28014396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01337072
eigenvalues EBANDS = -264.62975282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.19041097 eV
energy without entropy = 359.20378169 energy(sigma->0) = 359.19486788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3531479E+03 (-0.3401531E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2704.69875907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28014396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01013091
eigenvalues EBANDS = -617.80112845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.04253698 eV
energy without entropy = 6.03240607 energy(sigma->0) = 6.03916001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9881111E+02 (-0.9833387E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2704.69875907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28014396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01251820
eigenvalues EBANDS = -716.61462906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.76857634 eV
energy without entropy = -92.78109454 energy(sigma->0) = -92.77274907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4795234E+01 (-0.4779738E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2704.69875907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28014396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -721.40894068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.56380993 eV
energy without entropy = -97.57540617 energy(sigma->0) = -97.56767534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1035358E+00 (-0.1034796E+00)
number of electron 50.0000068 magnetization
augmentation part 2.6749513 magnetization
Broyden mixing:
rms(total) = 0.21197E+01 rms(broyden)= 0.21185E+01
rms(prec ) = 0.26389E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2704.69875907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28014396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -721.51247626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.66734572 eV
energy without entropy = -97.67894175 energy(sigma->0) = -97.67121106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8354583E+01 (-0.3112669E+01)
number of electron 50.0000057 magnetization
augmentation part 2.0877044 magnetization
Broyden mixing:
rms(total) = 0.10919E+01 rms(broyden)= 0.10915E+01
rms(prec ) = 0.12228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2804.01963019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.80146689
PAW double counting = 2942.65798707 -2880.96049088
entropy T*S EENTRO = 0.01159840
eigenvalues EBANDS = -618.96617691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31276279 eV
energy without entropy = -89.32436120 energy(sigma->0) = -89.31662893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7144850E+00 (-0.1625376E+00)
number of electron 50.0000056 magnetization
augmentation part 2.0127801 magnetization
Broyden mixing:
rms(total) = 0.47137E+00 rms(broyden)= 0.47132E+00
rms(prec ) = 0.57883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
1.1177 1.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2824.13473933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.48927418
PAW double counting = 4257.47806938 -4195.81811638
entropy T*S EENTRO = 0.01159880
eigenvalues EBANDS = -599.78684725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59827778 eV
energy without entropy = -88.60987658 energy(sigma->0) = -88.60214405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3603285E+00 (-0.6190755E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0339620 magnetization
Broyden mixing:
rms(total) = 0.16867E+00 rms(broyden)= 0.16865E+00
rms(prec ) = 0.22933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.1401 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2838.15853130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65973382
PAW double counting = 4855.44928513 -4793.77981195
entropy T*S EENTRO = 0.01159816
eigenvalues EBANDS = -586.58270592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.23794924 eV
energy without entropy = -88.24954739 energy(sigma->0) = -88.24181529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8262631E-01 (-0.1328343E-01)
number of electron 50.0000057 magnetization
augmentation part 2.0321706 magnetization
Broyden mixing:
rms(total) = 0.44105E-01 rms(broyden)= 0.44078E-01
rms(prec ) = 0.84755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
2.3569 1.0593 1.0593 1.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2853.64805041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.63537807
PAW double counting = 5073.84040799 -5012.22994317
entropy T*S EENTRO = 0.01159924
eigenvalues EBANDS = -571.92719746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.15532293 eV
energy without entropy = -88.16692217 energy(sigma->0) = -88.15918934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.6932845E-02 (-0.2968031E-02)
number of electron 50.0000057 magnetization
augmentation part 2.0252678 magnetization
Broyden mixing:
rms(total) = 0.29709E-01 rms(broyden)= 0.29701E-01
rms(prec ) = 0.55485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5705
2.3115 2.3115 0.9691 1.1301 1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2860.43521649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93667344
PAW double counting = 5097.12823830 -5035.52667550
entropy T*S EENTRO = 0.01159996
eigenvalues EBANDS = -565.42549262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.14839008 eV
energy without entropy = -88.15999004 energy(sigma->0) = -88.15225674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5090367E-02 (-0.1943459E-02)
number of electron 50.0000056 magnetization
augmentation part 2.0334742 magnetization
Broyden mixing:
rms(total) = 0.22902E-01 rms(broyden)= 0.22886E-01
rms(prec ) = 0.38405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.4192 2.4192 1.0913 1.0913 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2862.98208334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92794171
PAW double counting = 5035.50337361 -4973.86563070
entropy T*S EENTRO = 0.01159948
eigenvalues EBANDS = -562.91116403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.15348045 eV
energy without entropy = -88.16507993 energy(sigma->0) = -88.15734694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1927144E-04 (-0.3933679E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0298060 magnetization
Broyden mixing:
rms(total) = 0.15811E-01 rms(broyden)= 0.15809E-01
rms(prec ) = 0.28060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.5887 2.5887 0.9232 1.1327 1.1327 1.0584 1.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2864.69395302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00412612
PAW double counting = 5049.29870942 -4987.66659611
entropy T*S EENTRO = 0.01159970
eigenvalues EBANDS = -561.26986866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.15349972 eV
energy without entropy = -88.16509942 energy(sigma->0) = -88.15736629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.3784636E-02 (-0.8369928E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0285688 magnetization
Broyden mixing:
rms(total) = 0.12418E-01 rms(broyden)= 0.12405E-01
rms(prec ) = 0.19761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.9325 2.4791 1.8467 1.0992 1.0992 0.9231 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2866.17910776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02387253
PAW double counting = 5045.86546248 -4984.22319290
entropy T*S EENTRO = 0.01159967
eigenvalues EBANDS = -559.81840121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.15728436 eV
energy without entropy = -88.16888403 energy(sigma->0) = -88.16115091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2196829E-02 (-0.1282712E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0278018 magnetization
Broyden mixing:
rms(total) = 0.90323E-02 rms(broyden)= 0.90316E-02
rms(prec ) = 0.13526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
3.5298 2.6040 2.1001 0.9579 0.9579 1.0955 1.0955 0.9339 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2867.30854385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05285765
PAW double counting = 5050.80508178 -4989.16182755
entropy T*S EENTRO = 0.01159974
eigenvalues EBANDS = -558.72113178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.15948119 eV
energy without entropy = -88.17108093 energy(sigma->0) = -88.16334777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1912819E-02 (-0.1581084E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0274250 magnetization
Broyden mixing:
rms(total) = 0.32769E-02 rms(broyden)= 0.32676E-02
rms(prec ) = 0.62708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
4.6986 2.6392 2.2778 1.2419 1.0708 0.9866 1.0259 1.0259 0.9875 0.9875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2867.83599007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05811106
PAW double counting = 5049.48238450 -4987.84017588
entropy T*S EENTRO = 0.01159977
eigenvalues EBANDS = -558.19980621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16139401 eV
energy without entropy = -88.17299377 energy(sigma->0) = -88.16526059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1894222E-02 (-0.2722333E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0278810 magnetization
Broyden mixing:
rms(total) = 0.16140E-02 rms(broyden)= 0.16133E-02
rms(prec ) = 0.32061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7371
5.4939 2.6621 2.3530 1.6248 0.9777 0.9777 1.0514 1.0514 0.9285 0.9938
0.9938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2868.01955638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05131142
PAW double counting = 5047.78857224 -4986.14607172
entropy T*S EENTRO = 0.01159973
eigenvalues EBANDS = -558.01162635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16328823 eV
energy without entropy = -88.17488796 energy(sigma->0) = -88.16715480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7304065E-03 (-0.6330963E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0280358 magnetization
Broyden mixing:
rms(total) = 0.10863E-02 rms(broyden)= 0.10860E-02
rms(prec ) = 0.20990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
6.4835 2.9522 2.2211 2.2211 0.9756 0.9756 1.2435 1.2435 0.9256 1.0383
1.0432 1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2868.09149435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04958859
PAW double counting = 5047.33608834 -4985.69381973
entropy T*S EENTRO = 0.01159972
eigenvalues EBANDS = -557.93846403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16401863 eV
energy without entropy = -88.17561835 energy(sigma->0) = -88.16788521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.6974405E-03 (-0.8880759E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0281039 magnetization
Broyden mixing:
rms(total) = 0.95104E-03 rms(broyden)= 0.95059E-03
rms(prec ) = 0.13796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
6.6652 3.1137 2.5529 2.0076 1.4822 0.9730 0.9730 0.9247 0.9247 1.0783
1.0783 1.0361 1.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2868.08344140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04643839
PAW double counting = 5047.84157046 -4986.19941730
entropy T*S EENTRO = 0.01159970
eigenvalues EBANDS = -557.94394875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16471607 eV
energy without entropy = -88.17631578 energy(sigma->0) = -88.16858264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1169062E-03 (-0.9051597E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0280148 magnetization
Broyden mixing:
rms(total) = 0.67354E-03 rms(broyden)= 0.67348E-03
rms(prec ) = 0.96270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
7.2074 3.5320 2.3676 2.3676 0.9716 0.9716 1.3958 1.3958 1.4329 1.0605
1.0605 0.9416 1.0384 1.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2868.10892704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04802402
PAW double counting = 5048.53812558 -4986.89620793
entropy T*S EENTRO = 0.01159971
eigenvalues EBANDS = -557.91993014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16483298 eV
energy without entropy = -88.17643269 energy(sigma->0) = -88.16869955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.1332874E-03 (-0.3792935E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0279273 magnetization
Broyden mixing:
rms(total) = 0.71394E-03 rms(broyden)= 0.71339E-03
rms(prec ) = 0.93239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9086
7.4997 4.1018 2.6403 2.3153 1.8165 1.0458 1.0458 1.0877 0.9215 1.0267
1.0267 0.9727 0.9727 1.0777 1.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2868.08241029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04685909
PAW double counting = 5048.25219190 -4986.61006242
entropy T*S EENTRO = 0.01159970
eigenvalues EBANDS = -557.94562707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16496627 eV
energy without entropy = -88.17656597 energy(sigma->0) = -88.16883284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1646199E-04 (-0.5355935E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0279574 magnetization
Broyden mixing:
rms(total) = 0.37804E-03 rms(broyden)= 0.37797E-03
rms(prec ) = 0.49230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
7.6245 4.2341 2.4884 2.4884 1.6762 1.6762 1.1844 1.1844 0.9765 0.9765
1.0505 1.0505 1.0389 1.0389 0.9198 0.9198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2868.08339720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04699451
PAW double counting = 5048.41340826 -4986.77128943
entropy T*S EENTRO = 0.01159970
eigenvalues EBANDS = -557.94478139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16498273 eV
energy without entropy = -88.17658243 energy(sigma->0) = -88.16884930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.2541918E-04 (-0.9419599E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0279754 magnetization
Broyden mixing:
rms(total) = 0.31613E-03 rms(broyden)= 0.31583E-03
rms(prec ) = 0.40435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9427
7.7591 4.7387 2.8477 2.5664 1.9586 1.9586 1.0417 1.0417 0.9876 0.9876
1.1316 0.9243 0.9243 1.0704 1.0704 1.0085 1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2868.08144410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04687068
PAW double counting = 5048.18484701 -4986.54281274
entropy T*S EENTRO = 0.01159970
eigenvalues EBANDS = -557.94655152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16500815 eV
energy without entropy = -88.17660785 energy(sigma->0) = -88.16887472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.9817925E-05 (-0.2743313E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0279754 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.52733163
-Hartree energ DENC = -2868.07858892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04676000
PAW double counting = 5047.97858234 -4986.33655078
entropy T*S EENTRO = 0.01159970
eigenvalues EBANDS = -557.94930313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16501797 eV
energy without entropy = -88.17661767 energy(sigma->0) = -88.16888453
--------------------------------------------------------------------------------------------------------
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 -79.6420 2 -79.5419 3 -79.6250 4 -80.0980 5 -93.2216
6 -93.2063 7 -93.5005 8 -93.3905 9 -39.7993 10 -39.7332
11 -39.6851 12 -39.6234 13 -39.5459 14 -39.5125 15 -38.7652
16 -39.3516 17 -39.6845 18 -44.3007
E-fermi : -5.1107 XC(G=0): -2.6764 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2709 2.00000
2 -23.9453 2.00000
3 -23.3817 2.00000
4 -23.0743 2.00000
5 -14.1784 2.00000
6 -13.5354 2.00000
7 -12.7675 2.00000
8 -11.6396 2.00000
9 -10.3717 2.00000
10 -9.8692 2.00000
11 -9.3222 2.00000
12 -9.1075 2.00000
13 -8.8163 2.00000
14 -8.6620 2.00000
15 -8.3364 2.00000
16 -8.0231 2.00000
17 -7.8040 2.00000
18 -7.3961 2.00000
19 -7.1121 2.00000
20 -7.0382 2.00000
21 -6.8337 2.00000
22 -6.2853 2.00000
23 -6.0578 2.00000
24 -5.8585 2.00000
25 -5.2771 1.99557
26 -1.5122 -0.00000
27 0.0230 -0.00000
28 0.3718 0.00000
29 0.4920 0.00000
30 0.5697 0.00000
31 0.7944 0.00000
32 1.2560 0.00000
33 1.4236 0.00000
34 1.5270 0.00000
35 1.5685 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2715 2.00000
2 -23.9457 2.00000
3 -23.3823 2.00000
4 -23.0749 2.00000
5 -14.1787 2.00000
6 -13.5358 2.00000
7 -12.7677 2.00000
8 -11.6401 2.00000
9 -10.3702 2.00000
10 -9.8701 2.00000
11 -9.3245 2.00000
12 -9.1081 2.00000
13 -8.8157 2.00000
14 -8.6618 2.00000
15 -8.3368 2.00000
16 -8.0239 2.00000
17 -7.8053 2.00000
18 -7.3973 2.00000
19 -7.1127 2.00000
20 -7.0396 2.00000
21 -6.8351 2.00000
22 -6.2862 2.00000
23 -6.0517 2.00000
24 -5.8666 2.00000
25 -5.2780 1.99761
26 -1.5075 -0.00000
27 0.1534 -0.00000
28 0.3727 0.00000
29 0.5552 0.00000
30 0.5885 0.00000
31 0.7309 0.00000
32 0.9766 0.00000
33 1.4005 0.00000
34 1.4588 0.00000
35 1.5572 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2714 2.00000
2 -23.9458 2.00000
3 -23.3821 2.00000
4 -23.0749 2.00000
5 -14.1768 2.00000
6 -13.5374 2.00000
7 -12.7702 2.00000
8 -11.6397 2.00000
9 -10.3654 2.00000
10 -9.8682 2.00000
11 -9.3221 2.00000
12 -9.1189 2.00000
13 -8.8144 2.00000
14 -8.6636 2.00000
15 -8.3393 2.00000
16 -8.0264 2.00000
17 -7.8038 2.00000
18 -7.3970 2.00000
19 -7.1038 2.00000
20 -7.0391 2.00000
21 -6.8300 2.00000
22 -6.2860 2.00000
23 -6.0596 2.00000
24 -5.8583 2.00000
25 -5.2808 2.00379
26 -1.4912 -0.00000
27 -0.0423 -0.00000
28 0.2906 0.00000
29 0.4952 0.00000
30 0.5838 0.00000
31 0.9841 0.00000
32 1.1780 0.00000
33 1.2767 0.00000
34 1.4537 0.00000
35 1.5841 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2714 2.00000
2 -23.9459 2.00000
3 -23.3822 2.00000
4 -23.0748 2.00000
5 -14.1788 2.00000
6 -13.5356 2.00000
7 -12.7676 2.00000
8 -11.6402 2.00000
9 -10.3715 2.00000
10 -9.8695 2.00000
11 -9.3230 2.00000
12 -9.1076 2.00000
13 -8.8165 2.00000
14 -8.6633 2.00000
15 -8.3363 2.00000
16 -8.0236 2.00000
17 -7.8052 2.00000
18 -7.3968 2.00000
19 -7.1123 2.00000
20 -7.0402 2.00000
21 -6.8330 2.00000
22 -6.2863 2.00000
23 -6.0587 2.00000
24 -5.8605 2.00000
25 -5.2772 1.99586
26 -1.5127 -0.00000
27 0.1156 -0.00000
28 0.3577 0.00000
29 0.4660 0.00000
30 0.6440 0.00000
31 0.8604 0.00000
32 1.0161 0.00000
33 1.3568 0.00000
34 1.4847 0.00000
35 1.6038 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2714 2.00000
2 -23.9458 2.00000
3 -23.3821 2.00000
4 -23.0748 2.00000
5 -14.1768 2.00000
6 -13.5374 2.00000
7 -12.7703 2.00000
8 -11.6397 2.00000
9 -10.3637 2.00000
10 -9.8686 2.00000
11 -9.3239 2.00000
12 -9.1191 2.00000
13 -8.8133 2.00000
14 -8.6630 2.00000
15 -8.3392 2.00000
16 -8.0265 2.00000
17 -7.8046 2.00000
18 -7.3972 2.00000
19 -7.1037 2.00000
20 -7.0393 2.00000
21 -6.8308 2.00000
22 -6.2863 2.00000
23 -6.0526 2.00000
24 -5.8658 2.00000
25 -5.2812 2.00460
26 -1.4885 -0.00000
27 0.0121 -0.00000
28 0.4074 0.00000
29 0.5145 0.00000
30 0.6993 0.00000
31 0.8396 0.00000
32 1.0602 0.00000
33 1.2771 0.00000
34 1.4232 0.00000
35 1.4572 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2714 2.00000
2 -23.9457 2.00000
3 -23.3822 2.00000
4 -23.0749 2.00000
5 -14.1768 2.00000
6 -13.5373 2.00000
7 -12.7702 2.00000
8 -11.6398 2.00000
9 -10.3650 2.00000
10 -9.8682 2.00000
11 -9.3225 2.00000
12 -9.1186 2.00000
13 -8.8139 2.00000
14 -8.6645 2.00000
15 -8.3386 2.00000
16 -8.0262 2.00000
17 -7.8045 2.00000
18 -7.3969 2.00000
19 -7.1032 2.00000
20 -7.0402 2.00000
21 -6.8287 2.00000
22 -6.2865 2.00000
23 -6.0596 2.00000
24 -5.8595 2.00000
25 -5.2803 2.00279
26 -1.4922 -0.00000
27 -0.0368 -0.00000
28 0.3697 0.00000
29 0.5771 0.00000
30 0.6981 0.00000
31 0.9136 0.00000
32 0.9425 0.00000
33 1.2288 0.00000
34 1.3857 0.00000
35 1.5876 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2714 2.00000
2 -23.9457 2.00000
3 -23.3822 2.00000
4 -23.0748 2.00000
5 -14.1787 2.00000
6 -13.5358 2.00000
7 -12.7676 2.00000
8 -11.6402 2.00000
9 -10.3698 2.00000
10 -9.8700 2.00000
11 -9.3249 2.00000
12 -9.1079 2.00000
13 -8.8153 2.00000
14 -8.6626 2.00000
15 -8.3363 2.00000
16 -8.0237 2.00000
17 -7.8061 2.00000
18 -7.3972 2.00000
19 -7.1121 2.00000
20 -7.0405 2.00000
21 -6.8337 2.00000
22 -6.2864 2.00000
23 -6.0519 2.00000
24 -5.8679 2.00000
25 -5.2776 1.99670
26 -1.5079 -0.00000
27 0.1878 -0.00000
28 0.3798 0.00000
29 0.5752 0.00000
30 0.6319 0.00000
31 0.8260 0.00000
32 1.0837 0.00000
33 1.2491 0.00000
34 1.4318 0.00000
35 1.5035 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2709 2.00000
2 -23.9453 2.00000
3 -23.3818 2.00000
4 -23.0745 2.00000
5 -14.1765 2.00000
6 -13.5371 2.00000
7 -12.7699 2.00000
8 -11.6395 2.00000
9 -10.3631 2.00000
10 -9.8683 2.00000
11 -9.3240 2.00000
12 -9.1185 2.00000
13 -8.8125 2.00000
14 -8.6634 2.00000
15 -8.3382 2.00000
16 -8.0260 2.00000
17 -7.8050 2.00000
18 -7.3965 2.00000
19 -7.1028 2.00000
20 -7.0396 2.00000
21 -6.8289 2.00000
22 -6.2859 2.00000
23 -6.0522 2.00000
24 -5.8663 2.00000
25 -5.2805 2.00307
26 -1.4891 -0.00000
27 0.0104 -0.00000
28 0.4618 0.00000
29 0.5350 0.00000
30 0.7248 0.00000
31 0.9621 0.00000
32 1.1654 0.00000
33 1.2487 0.00000
34 1.3018 0.00000
35 1.5307 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
13.672 -16.752 -0.042 -0.022 0.005 0.053 0.028 -0.006
-16.752 20.555 0.054 0.028 -0.006 -0.068 -0.036 0.008
-0.042 0.054 -10.238 0.011 -0.037 12.646 -0.015 0.049
-0.022 0.028 0.011 -10.242 0.062 -0.015 12.651 -0.083
0.005 -0.006 -0.037 0.062 -10.337 0.049 -0.083 12.777
0.053 -0.068 12.646 -0.015 0.049 -15.538 0.020 -0.066
0.028 -0.036 -0.015 12.651 -0.083 0.020 -15.544 0.111
-0.006 0.008 0.049 -0.083 12.777 -0.066 0.111 -15.715
total augmentation occupancy for first ion, spin component: 1
3.009 0.573 0.148 0.076 -0.019 0.060 0.031 -0.007
0.573 0.140 0.138 0.071 -0.015 0.028 0.014 -0.003
0.148 0.138 2.264 -0.023 0.069 0.278 -0.016 0.050
0.076 0.071 -0.023 2.291 -0.122 -0.016 0.287 -0.085
-0.019 -0.015 0.069 -0.122 2.459 0.050 -0.085 0.413
0.060 0.028 0.278 -0.016 0.050 0.039 -0.005 0.014
0.031 0.014 -0.016 0.287 -0.085 -0.005 0.042 -0.024
-0.007 -0.003 0.050 -0.085 0.413 0.014 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -84.57048 1179.80179 -198.70608 -95.14747 -80.51062 -629.23431
Hartree 689.24606 1557.65947 621.17623 -60.14719 -39.88161 -445.33095
E(xc) -202.52883 -201.33160 -202.70928 -0.19219 -0.17136 -0.48349
Local -1192.80285 -3275.45239 -1017.12132 153.51672 113.96168 1059.88745
n-local 12.45422 13.40249 15.78483 -0.53176 -0.83884 0.94257
augment 8.20287 5.70972 8.18824 0.41327 0.41980 0.50965
Kinetic 755.28106 697.21140 760.66188 6.68159 7.82155 11.71328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1848938 -15.4660620 -5.1924402 4.5929673 0.8006080 -1.9957960
in kB -11.5114740 -24.7793739 -8.3192099 7.3587481 1.2827160 -3.1976191
external PRESSURE = -14.8700193 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.180E+03 0.623E+02 0.342E+02 -.197E+03 -.714E+02 -.178E+01 0.172E+02 0.906E+01 -.253E-03 -.151E-03 -.286E-03
-.748E+02 -.477E+02 0.137E+03 0.762E+02 0.491E+02 -.152E+03 -.232E+01 -.318E+00 0.150E+02 0.603E-04 -.780E-04 -.692E-03
0.374E+02 0.496E+02 -.147E+03 -.276E+02 -.536E+02 0.160E+03 -.991E+01 0.447E+01 -.139E+02 -.712E-03 0.458E-04 -.145E-02
0.609E+02 -.119E+03 -.341E+00 -.533E+02 0.102E+03 -.129E+02 -.765E+01 0.158E+02 0.140E+02 -.118E-03 0.191E-03 0.366E-03
0.118E+03 0.130E+03 -.145E+02 -.120E+03 -.132E+03 0.138E+02 0.214E+01 0.297E+01 0.112E+01 0.610E-03 -.172E-02 -.176E-02
-.164E+03 0.612E+02 0.296E+02 0.167E+03 -.631E+02 -.285E+02 -.360E+01 0.249E+01 -.110E+01 -.909E-03 0.342E-03 -.357E-03
0.909E+02 -.559E+02 -.128E+03 -.942E+02 0.548E+02 0.134E+03 0.306E+01 0.833E+00 -.562E+01 -.719E-03 0.198E-02 0.296E-03
-.363E+01 -.118E+03 0.506E+02 0.139E+02 0.125E+03 -.526E+02 -.101E+02 -.703E+01 0.171E+01 0.235E-03 -.748E-03 -.291E-03
0.103E+02 0.403E+02 -.286E+02 -.104E+02 -.428E+02 0.305E+02 0.375E-01 0.251E+01 -.193E+01 0.472E-05 -.122E-03 -.137E-03
0.445E+02 0.138E+02 0.268E+02 -.469E+02 -.137E+02 -.287E+02 0.245E+01 -.863E-01 0.197E+01 0.670E-04 -.896E-04 -.278E-04
-.315E+02 0.263E+02 0.344E+02 0.328E+02 -.277E+02 -.366E+02 -.137E+01 0.167E+01 0.229E+01 -.409E-04 -.155E-04 -.212E-04
-.428E+02 0.417E+01 -.297E+02 0.445E+02 -.382E+01 0.320E+02 -.189E+01 -.272E+00 -.244E+01 -.114E-04 0.579E-05 -.362E-04
0.483E+02 -.226E+01 -.160E+02 -.505E+02 0.227E+01 0.161E+02 0.286E+01 0.449E+00 -.271E+00 -.665E-04 0.111E-03 0.265E-04
-.852E+01 -.131E+02 -.474E+02 0.947E+01 0.137E+02 0.493E+02 -.127E+01 -.364E+00 -.262E+01 -.337E-04 0.181E-03 0.588E-04
0.153E+02 -.269E+02 0.234E+02 -.148E+02 0.259E+02 -.233E+02 0.849E+00 -.931E+00 0.362E+00 0.223E-04 0.679E-04 -.574E-05
-.175E+02 -.261E+02 0.363E+02 0.192E+02 0.273E+02 -.393E+02 -.116E+01 -.137E+01 0.266E+01 0.276E-04 -.118E-04 -.294E-04
-.324E+02 -.268E+02 -.234E+02 0.336E+02 0.276E+02 0.255E+02 -.147E+01 -.868E+00 -.248E+01 0.779E-05 0.743E-05 -.274E-04
0.124E+02 -.987E+02 0.142E+02 -.127E+02 0.107E+03 -.160E+02 0.865E-02 -.796E+01 0.209E+01 0.499E-05 0.602E-04 0.155E-04
-----------------------------------------------------------------------------------------------
0.311E+02 -.293E+02 -.199E+02 0.124E-13 -.156E-12 -.284E-13 -.311E+02 0.293E+02 0.199E+02 -.182E-02 0.528E-04 -.436E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69258 2.29315 4.81732 0.178703 -0.028903 -0.064335
5.54587 4.67332 3.82400 -0.980604 1.079066 0.380413
3.31781 3.71246 6.65718 -0.079334 0.429305 -0.656626
3.20366 6.41492 5.83728 -0.084804 -1.874730 0.736320
3.31244 2.34030 5.69707 0.036953 0.754996 0.370738
6.02194 3.16668 4.37366 -0.493818 0.542760 -0.065600
2.77908 5.26101 6.99547 -0.188082 -0.336379 0.537682
5.10228 6.34703 4.00816 0.200234 0.752556 -0.322513
3.28653 1.15532 6.60006 -0.028979 0.066845 -0.039153
2.14559 2.37918 4.76608 0.037861 -0.033556 0.070236
6.67966 2.38913 3.27508 -0.111363 0.282739 0.073928
6.93854 3.30630 5.55305 -0.113183 0.078331 -0.145009
1.26103 5.07103 7.12236 0.644118 0.454943 -0.166722
3.44050 5.50212 8.35822 -0.327044 0.228131 -0.717643
3.67857 7.62649 3.76011 1.329031 -1.995520 0.418720
5.67644 6.93599 2.78866 0.489949 -0.180347 -0.317588
5.82854 6.78844 5.25755 -0.287034 -0.057534 -0.327114
3.18980 7.36232 5.61926 -0.222603 -0.162703 0.234267
-----------------------------------------------------------------------------------
total drift: -0.000895 0.004427 -0.008993
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.1650179671 eV
energy without entropy= -88.1766176697 energy(sigma->0) = -88.16888453
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.234 2.922 0.004 4.160
3 1.236 2.948 0.004 4.189
4 1.232 2.960 0.007 4.199
5 0.671 0.942 0.294 1.907
6 0.668 0.929 0.287 1.884
7 0.660 0.892 0.267 1.819
8 0.676 0.839 0.159 1.675
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.146 0.001 0.000 0.147
14 0.146 0.001 0.000 0.147
15 0.122 0.000 0.000 0.122
16 0.154 0.001 0.000 0.154
17 0.147 0.001 0.000 0.148
18 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 9.08 15.42 1.03 25.52
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.942
User time (sec): 161.102
System time (sec): 0.840
Elapsed time (sec): 162.193
Maximum memory used (kb): 891252.
Average memory used (kb): N/A
Minor page faults: 146748
Major page faults: 0
Voluntary context switches: 5055