./iterations/neb0_image06_iter60_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 23:16:31
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 0.220 0.483- 6 1.65 5 1.65
2 0.539 0.468 0.406- 6 1.63 8 1.64
3 0.332 0.358 0.673- 7 1.64 5 1.65
4 0.366 0.592 0.555- 7 1.65 8 1.70
5 0.331 0.227 0.573- 9 1.48 10 1.50 3 1.65 1 1.65
6 0.594 0.319 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.295 0.518 0.684- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.498 0.620 0.451- 17 1.50 16 1.50 2 1.64 4 1.70
9 0.329 0.109 0.663- 5 1.48
10 0.214 0.233 0.480- 5 1.50
11 0.658 0.263 0.322- 6 1.48
12 0.691 0.335 0.556- 6 1.49
13 0.147 0.538 0.679- 7 1.50
14 0.349 0.571 0.812- 7 1.49
15 0.368 0.785 0.425-
16 0.504 0.683 0.315- 8 1.50
17 0.599 0.690 0.536- 8 1.50
18 0.328 0.743 0.476-
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)
0.469369160 0.219807230 0.483059890
0.538820770 0.468157150 0.405588230
0.331504940 0.358317380 0.672875370
0.365734090 0.592334150 0.554568560
0.331286150 0.227413190 0.573100610
0.594448030 0.319223010 0.443004950
0.294579310 0.517993210 0.683546550
0.497711110 0.620006660 0.451350730
0.329324780 0.109417260 0.663149030
0.213644170 0.232802390 0.479947090
0.657885910 0.262638180 0.321868960
0.691121370 0.335049500 0.555719480
0.146501310 0.538137600 0.679195070
0.348645660 0.571193430 0.811721050
0.368066820 0.784740110 0.424804610
0.504109770 0.682803930 0.314973180
0.599364680 0.689928350 0.536243950
0.327968090 0.742555200 0.476340650
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)
0.46936916 0.21980723 0.48305989
0.53882077 0.46815715 0.40558823
0.33150494 0.35831738 0.67287537
0.36573409 0.59233415 0.55456856
0.33128615 0.22741319 0.57310061
0.59444803 0.31922301 0.44300495
0.29457931 0.51799321 0.68354655
0.49771111 0.62000666 0.45135073
0.32932478 0.10941726 0.66314903
0.21364417 0.23280239 0.47994709
0.65788591 0.26263818 0.32186896
0.69112137 0.33504950 0.55571948
0.14650131 0.53813760 0.67919507
0.34864566 0.57119343 0.81172105
0.36806682 0.78474011 0.42480461
0.50410977 0.68280393 0.31497318
0.59936468 0.68992835 0.53624395
0.32796809 0.74255520 0.47634065
position of ions in cartesian coordinates (Angst):
4.69369160 2.19807230 4.83059890
5.38820770 4.68157150 4.05588230
3.31504940 3.58317380 6.72875370
3.65734090 5.92334150 5.54568560
3.31286150 2.27413190 5.73100610
5.94448030 3.19223010 4.43004950
2.94579310 5.17993210 6.83546550
4.97711110 6.20006660 4.51350730
3.29324780 1.09417260 6.63149030
2.13644170 2.32802390 4.79947090
6.57885910 2.62638180 3.21868960
6.91121370 3.35049500 5.55719480
1.46501310 5.38137600 6.79195070
3.48645660 5.71193430 8.11721050
3.68066820 7.84740110 4.24804610
5.04109770 6.82803930 3.14973180
5.99364680 6.89928350 5.36243950
3.27968090 7.42555200 4.76340650
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4064 (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) : 0.3751296E+03 (-0.1430761E+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 = 1147.13195432
-Hartree energ DENC = -2937.90174964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59504922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00056809
eigenvalues EBANDS = -267.42102809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.12961190 eV
energy without entropy = 375.12904381 energy(sigma->0) = 375.12942254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709886E+03 (-0.3587397E+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 = 1147.13195432
-Hartree energ DENC = -2937.90174964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59504922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00242103
eigenvalues EBANDS = -638.41143731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.14105562 eV
energy without entropy = 4.13863459 energy(sigma->0) = 4.14024861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9961488E+02 (-0.9928794E+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 = 1147.13195432
-Hartree energ DENC = -2937.90174964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59504922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01823996
eigenvalues EBANDS = -738.04213439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47382253 eV
energy without entropy = -95.49206249 energy(sigma->0) = -95.47990252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4557083E+01 (-0.4545680E+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 = 1147.13195432
-Hartree energ DENC = -2937.90174964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59504922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02084462
eigenvalues EBANDS = -742.60182225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03090573 eV
energy without entropy = -100.05175035 energy(sigma->0) = -100.03785394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9404927E-01 (-0.9401168E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6991580 magnetization
Broyden mixing:
rms(total) = 0.22526E+01 rms(broyden)= 0.22517E+01
rms(prec ) = 0.27561E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -2937.90174964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59504922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02039810
eigenvalues EBANDS = -742.69542499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12495500 eV
energy without entropy = -100.14535310 energy(sigma->0) = -100.13175436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8586953E+01 (-0.3073325E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1309848 magnetization
Broyden mixing:
rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
1.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3040.31089583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.29458564
PAW double counting = 3132.15417615 -3070.52592163
entropy T*S EENTRO = 0.02322278
eigenvalues EBANDS = -636.94027423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53800160 eV
energy without entropy = -91.56122439 energy(sigma->0) = -91.54574253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8367603E+00 (-0.1681877E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0430962 magnetization
Broyden mixing:
rms(total) = 0.48055E+00 rms(broyden)= 0.48049E+00
rms(prec ) = 0.58607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.1166 1.4335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3067.08759322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39849926
PAW double counting = 4794.17430118 -4732.66081929
entropy T*S EENTRO = 0.02531980
eigenvalues EBANDS = -611.31805451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70124127 eV
energy without entropy = -90.72656107 energy(sigma->0) = -90.70968121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3843839E+00 (-0.5351344E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0625864 magnetization
Broyden mixing:
rms(total) = 0.16366E+00 rms(broyden)= 0.16364E+00
rms(prec ) = 0.22580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1798 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3083.27046319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66714149
PAW double counting = 5541.81162044 -5480.29993901
entropy T*S EENTRO = 0.02434300
eigenvalues EBANDS = -596.01666561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31685736 eV
energy without entropy = -90.34120036 energy(sigma->0) = -90.32497170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9011126E-01 (-0.1291971E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0644828 magnetization
Broyden mixing:
rms(total) = 0.42881E-01 rms(broyden)= 0.42861E-01
rms(prec ) = 0.87994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
2.3875 1.0905 1.0905 1.5805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3099.66896454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65925919
PAW double counting = 5831.37299470 -5769.91251587
entropy T*S EENTRO = 0.02242186
eigenvalues EBANDS = -580.46704697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22674610 eV
energy without entropy = -90.24916797 energy(sigma->0) = -90.23422006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9858963E-02 (-0.4213422E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0550836 magnetization
Broyden mixing:
rms(total) = 0.30887E-01 rms(broyden)= 0.30875E-01
rms(prec ) = 0.56388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
2.3836 2.3836 0.9572 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3108.85508726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01984560
PAW double counting = 5844.94845933 -5783.49990838
entropy T*S EENTRO = 0.02171507
eigenvalues EBANDS = -571.61901702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21688714 eV
energy without entropy = -90.23860221 energy(sigma->0) = -90.22412550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4568607E-02 (-0.1419095E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0630053 magnetization
Broyden mixing:
rms(total) = 0.17992E-01 rms(broyden)= 0.17980E-01
rms(prec ) = 0.34377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.5763 2.2633 1.0396 1.0396 1.1353 1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3110.79469845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95585430
PAW double counting = 5759.85919512 -5698.36581802
entropy T*S EENTRO = 0.02258678
eigenvalues EBANDS = -569.66568100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22145575 eV
energy without entropy = -90.24404253 energy(sigma->0) = -90.22898468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1037624E-02 (-0.3365902E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0609184 magnetization
Broyden mixing:
rms(total) = 0.12709E-01 rms(broyden)= 0.12708E-01
rms(prec ) = 0.24765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
2.8010 2.8010 0.9617 1.2427 1.2427 1.1447 1.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3113.23710019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05039198
PAW double counting = 5781.01681241 -5719.52831911
entropy T*S EENTRO = 0.02217308
eigenvalues EBANDS = -567.31355707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22249337 eV
energy without entropy = -90.24466646 energy(sigma->0) = -90.22988440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 670
total energy-change (2. order) :-0.4719390E-02 (-0.4242592E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0593123 magnetization
Broyden mixing:
rms(total) = 0.97683E-02 rms(broyden)= 0.97597E-02
rms(prec ) = 0.15583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6208
3.2977 2.4229 2.0548 0.9291 1.1170 1.1170 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3115.14438508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05980691
PAW double counting = 5770.68712367 -5709.18721772
entropy T*S EENTRO = 0.02122385
eigenvalues EBANDS = -565.43086991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22721276 eV
energy without entropy = -90.24843662 energy(sigma->0) = -90.23428738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1670645E-02 (-0.6576207E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0591109 magnetization
Broyden mixing:
rms(total) = 0.70059E-02 rms(broyden)= 0.70056E-02
rms(prec ) = 0.11055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6877
4.1645 2.5687 2.1885 1.1424 1.1424 0.9676 0.9676 1.0239 1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3116.02330302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08861742
PAW double counting = 5782.09606963 -5720.59658145
entropy T*S EENTRO = 0.02135176
eigenvalues EBANDS = -564.58214327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22888341 eV
energy without entropy = -90.25023517 energy(sigma->0) = -90.23600066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2579633E-02 (-0.9637155E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0584459 magnetization
Broyden mixing:
rms(total) = 0.29430E-02 rms(broyden)= 0.29362E-02
rms(prec ) = 0.55643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8291
5.4972 2.7245 2.0662 1.7417 1.1188 1.1188 0.9587 0.9587 1.0531 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3116.58151176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09562934
PAW double counting = 5782.51257295 -5721.01551701
entropy T*S EENTRO = 0.02171238
eigenvalues EBANDS = -564.03145446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23146304 eV
energy without entropy = -90.25317542 energy(sigma->0) = -90.23870050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2274297E-02 (-0.2977507E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0591153 magnetization
Broyden mixing:
rms(total) = 0.25379E-02 rms(broyden)= 0.25370E-02
rms(prec ) = 0.38057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8288
5.9319 2.7189 2.5434 1.6266 1.0331 1.0331 0.9110 1.0681 1.0681 1.0912
1.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3116.64451393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08558731
PAW double counting = 5779.64478276 -5718.14701237
entropy T*S EENTRO = 0.02175232
eigenvalues EBANDS = -563.96143894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23373734 eV
energy without entropy = -90.25548965 energy(sigma->0) = -90.24098811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7994559E-03 (-0.7045553E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0588875 magnetization
Broyden mixing:
rms(total) = 0.16623E-02 rms(broyden)= 0.16620E-02
rms(prec ) = 0.24718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9508
6.7266 3.0367 2.4658 2.0279 1.7578 1.0655 1.0655 1.1182 1.1182 1.0720
0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3116.77588993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09039172
PAW double counting = 5782.41287380 -5720.91649974
entropy T*S EENTRO = 0.02162308
eigenvalues EBANDS = -563.83414124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23453679 eV
energy without entropy = -90.25615987 energy(sigma->0) = -90.24174449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.7243010E-03 (-0.1737642E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0590712 magnetization
Broyden mixing:
rms(total) = 0.15455E-02 rms(broyden)= 0.15441E-02
rms(prec ) = 0.19988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9230
7.2245 3.5857 2.6281 2.0859 1.0760 1.0760 1.3070 1.1001 1.1001 0.9251
0.9251 0.9830 0.9830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3116.64932220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08259159
PAW double counting = 5781.32687195 -5719.83005317
entropy T*S EENTRO = 0.02145514
eigenvalues EBANDS = -563.95390993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23526110 eV
energy without entropy = -90.25671624 energy(sigma->0) = -90.24241281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4165345E-04 (-0.1298822E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0591375 magnetization
Broyden mixing:
rms(total) = 0.10632E-02 rms(broyden)= 0.10631E-02
rms(prec ) = 0.13548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
7.4745 3.7653 2.6146 2.1591 1.5336 1.1582 1.1582 1.0449 1.0449 1.0953
1.0953 0.9493 0.9610 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3116.65170524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08222779
PAW double counting = 5780.95677056 -5719.46003756
entropy T*S EENTRO = 0.02153383
eigenvalues EBANDS = -563.95119764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23530275 eV
energy without entropy = -90.25683658 energy(sigma->0) = -90.24248069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.9267278E-04 (-0.4005222E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0591326 magnetization
Broyden mixing:
rms(total) = 0.61496E-03 rms(broyden)= 0.61359E-03
rms(prec ) = 0.81035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9233
7.5485 4.1489 2.6406 2.3842 1.8093 1.0725 1.0725 1.0039 1.0039 1.1083
1.1083 1.0447 1.0447 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3116.64066253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08167004
PAW double counting = 5780.98452243 -5719.48775875
entropy T*S EENTRO = 0.02162691
eigenvalues EBANDS = -563.96189904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23539542 eV
energy without entropy = -90.25702233 energy(sigma->0) = -90.24260439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4960100E-04 (-0.7926389E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0590532 magnetization
Broyden mixing:
rms(total) = 0.27900E-03 rms(broyden)= 0.27883E-03
rms(prec ) = 0.36993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9176
7.7034 4.2558 2.6067 2.6067 1.5873 1.5873 1.0692 1.0692 1.0399 1.0399
1.1284 1.1284 0.9724 0.9724 0.9983 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3116.63386780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08175530
PAW double counting = 5781.27148847 -5719.77478234
entropy T*S EENTRO = 0.02157254
eigenvalues EBANDS = -563.96871670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23544502 eV
energy without entropy = -90.25701756 energy(sigma->0) = -90.24263587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2441874E-04 (-0.5073018E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0590349 magnetization
Broyden mixing:
rms(total) = 0.17181E-03 rms(broyden)= 0.17162E-03
rms(prec ) = 0.22464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9674
7.8970 4.8157 2.9445 2.5071 2.1604 1.8005 1.0393 1.0393 1.0255 1.0255
1.1203 1.1203 1.1019 1.1019 0.9208 0.9208 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3116.63502059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08188017
PAW double counting = 5781.09049150 -5719.59374033
entropy T*S EENTRO = 0.02157334
eigenvalues EBANDS = -563.96775904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23546944 eV
energy without entropy = -90.25704278 energy(sigma->0) = -90.24266055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.9406422E-05 (-0.2011538E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0590349 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.13195432
-Hartree energ DENC = -3116.63933747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08218237
PAW double counting = 5781.10086941 -5719.60410350
entropy T*S EENTRO = 0.02157539
eigenvalues EBANDS = -563.96377057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23547885 eV
energy without entropy = -90.25705424 energy(sigma->0) = -90.24267064
--------------------------------------------------------------------------------------------------------
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 -79.5999 2 -79.5675 3 -79.6147 4 -79.6095 5 -93.0649
6 -93.0266 7 -93.1706 8 -93.3879 9 -39.5257 10 -39.5726
11 -39.6456 12 -39.6323 13 -39.7200 14 -39.7000 15 -40.6572
16 -39.6694 17 -39.6842 18 -41.0991
E-fermi : -5.6475 XC(G=0): -2.5696 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2554 2.00000
2 -23.6986 2.00000
3 -23.6879 2.00000
4 -23.1060 2.00000
5 -14.3335 2.00000
6 -13.0857 2.00000
7 -12.9994 2.00000
8 -11.2514 2.00000
9 -10.7229 2.00000
10 -10.0610 2.00000
11 -9.5214 2.00000
12 -9.2096 2.00000
13 -9.1736 2.00000
14 -8.9474 2.00000
15 -8.4265 2.00000
16 -8.3265 2.00000
17 -7.9774 2.00000
18 -7.4613 2.00000
19 -7.4110 2.00000
20 -7.0060 2.00000
21 -6.9072 2.00000
22 -6.4617 2.00000
23 -6.1563 2.00190
24 -5.9766 2.04196
25 -5.7996 1.95838
26 0.0297 0.00000
27 0.2529 0.00000
28 0.4397 0.00000
29 0.6533 0.00000
30 0.7964 0.00000
31 1.3012 0.00000
32 1.3746 0.00000
33 1.5229 0.00000
34 1.6151 0.00000
35 1.6705 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2558 2.00000
2 -23.6991 2.00000
3 -23.6883 2.00000
4 -23.1065 2.00000
5 -14.3337 2.00000
6 -13.0861 2.00000
7 -12.9997 2.00000
8 -11.2519 2.00000
9 -10.7231 2.00000
10 -10.0604 2.00000
11 -9.5226 2.00000
12 -9.2101 2.00000
13 -9.1745 2.00000
14 -8.9475 2.00000
15 -8.4265 2.00000
16 -8.3277 2.00000
17 -7.9777 2.00000
18 -7.4621 2.00000
19 -7.4119 2.00000
20 -7.0078 2.00000
21 -6.9083 2.00000
22 -6.4619 2.00000
23 -6.1553 2.00194
24 -5.9787 2.04103
25 -5.8027 1.96706
26 0.2246 0.00000
27 0.2551 0.00000
28 0.4311 0.00000
29 0.6429 0.00000
30 0.7430 0.00000
31 1.0043 0.00000
32 1.3691 0.00000
33 1.4248 0.00000
34 1.5878 0.00000
35 1.7272 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2557 2.00000
2 -23.6991 2.00000
3 -23.6885 2.00000
4 -23.1064 2.00000
5 -14.3324 2.00000
6 -13.0899 2.00000
7 -12.9996 2.00000
8 -11.2437 2.00000
9 -10.7215 2.00000
10 -10.0682 2.00000
11 -9.5278 2.00000
12 -9.2157 2.00000
13 -9.1751 2.00000
14 -8.9484 2.00000
15 -8.4247 2.00000
16 -8.3095 2.00000
17 -7.9877 2.00000
18 -7.4475 2.00000
19 -7.4118 2.00000
20 -7.0102 2.00000
21 -6.9036 2.00000
22 -6.4694 2.00000
23 -6.1559 2.00192
24 -5.9925 2.03495
25 -5.7969 1.95040
26 0.1148 0.00000
27 0.3712 0.00000
28 0.4357 0.00000
29 0.5883 0.00000
30 0.9407 0.00000
31 1.1970 0.00000
32 1.2827 0.00000
33 1.3748 0.00000
34 1.5530 0.00000
35 1.6855 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2558 2.00000
2 -23.6991 2.00000
3 -23.6885 2.00000
4 -23.1064 2.00000
5 -14.3337 2.00000
6 -13.0860 2.00000
7 -12.9996 2.00000
8 -11.2518 2.00000
9 -10.7233 2.00000
10 -10.0613 2.00000
11 -9.5217 2.00000
12 -9.2104 2.00000
13 -9.1745 2.00000
14 -8.9478 2.00000
15 -8.4261 2.00000
16 -8.3267 2.00000
17 -7.9787 2.00000
18 -7.4622 2.00000
19 -7.4119 2.00000
20 -7.0073 2.00000
21 -6.9059 2.00000
22 -6.4627 2.00000
23 -6.1588 2.00180
24 -5.9771 2.04172
25 -5.8014 1.96355
26 0.2122 0.00000
27 0.2418 0.00000
28 0.4540 0.00000
29 0.5955 0.00000
30 0.8072 0.00000
31 0.8848 0.00000
32 1.4077 0.00000
33 1.5176 0.00000
34 1.6793 0.00000
35 1.7215 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2558 2.00000
2 -23.6991 2.00000
3 -23.6883 2.00000
4 -23.1064 2.00000
5 -14.3324 2.00000
6 -13.0901 2.00000
7 -12.9996 2.00000
8 -11.2437 2.00000
9 -10.7210 2.00000
10 -10.0673 2.00000
11 -9.5285 2.00000
12 -9.2158 2.00000
13 -9.1755 2.00000
14 -8.9481 2.00000
15 -8.4242 2.00000
16 -8.3100 2.00000
17 -7.9876 2.00000
18 -7.4473 2.00000
19 -7.4119 2.00000
20 -7.0110 2.00000
21 -6.9041 2.00000
22 -6.4686 2.00000
23 -6.1542 2.00199
24 -5.9936 2.03450
25 -5.7993 1.95754
26 0.2920 0.00000
27 0.3826 0.00000
28 0.4921 0.00000
29 0.6404 0.00000
30 0.8360 0.00000
31 0.9175 0.00000
32 1.2796 0.00000
33 1.4420 0.00000
34 1.4452 0.00000
35 1.5629 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2556 2.00000
2 -23.6991 2.00000
3 -23.6885 2.00000
4 -23.1063 2.00000
5 -14.3325 2.00000
6 -13.0899 2.00000
7 -12.9995 2.00000
8 -11.2437 2.00000
9 -10.7212 2.00000
10 -10.0683 2.00000
11 -9.5276 2.00000
12 -9.2161 2.00000
13 -9.1757 2.00000
14 -8.9485 2.00000
15 -8.4238 2.00000
16 -8.3091 2.00000
17 -7.9884 2.00000
18 -7.4475 2.00000
19 -7.4117 2.00000
20 -7.0104 2.00000
21 -6.9016 2.00000
22 -6.4693 2.00000
23 -6.1575 2.00185
24 -5.9921 2.03515
25 -5.7979 1.95348
26 0.2384 0.00000
27 0.3460 0.00000
28 0.5130 0.00000
29 0.5998 0.00000
30 0.9385 0.00000
31 0.9747 0.00000
32 1.2024 0.00000
33 1.3780 0.00000
34 1.5444 0.00000
35 1.6582 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2558 2.00000
2 -23.6990 2.00000
3 -23.6884 2.00000
4 -23.1064 2.00000
5 -14.3337 2.00000
6 -13.0861 2.00000
7 -12.9997 2.00000
8 -11.2519 2.00000
9 -10.7229 2.00000
10 -10.0603 2.00000
11 -9.5225 2.00000
12 -9.2105 2.00000
13 -9.1751 2.00000
14 -8.9474 2.00000
15 -8.4256 2.00000
16 -8.3273 2.00000
17 -7.9786 2.00000
18 -7.4621 2.00000
19 -7.4121 2.00000
20 -7.0078 2.00000
21 -6.9063 2.00000
22 -6.4620 2.00000
23 -6.1568 2.00188
24 -5.9782 2.04125
25 -5.8037 1.96987
26 0.2039 0.00000
27 0.3582 0.00000
28 0.5169 0.00000
29 0.6405 0.00000
30 0.7956 0.00000
31 0.9728 0.00000
32 1.2664 0.00000
33 1.3899 0.00000
34 1.4955 0.00000
35 1.5750 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2553 2.00000
2 -23.6987 2.00000
3 -23.6881 2.00000
4 -23.1060 2.00000
5 -14.3323 2.00000
6 -13.0898 2.00000
7 -12.9994 2.00000
8 -11.2432 2.00000
9 -10.7205 2.00000
10 -10.0670 2.00000
11 -9.5281 2.00000
12 -9.2157 2.00000
13 -9.1759 2.00000
14 -8.9477 2.00000
15 -8.4230 2.00000
16 -8.3095 2.00000
17 -7.9878 2.00000
18 -7.4467 2.00000
19 -7.4114 2.00000
20 -7.0105 2.00000
21 -6.9018 2.00000
22 -6.4682 2.00000
23 -6.1554 2.00194
24 -5.9922 2.03507
25 -5.7998 1.95888
26 0.2937 0.00000
27 0.4413 0.00000
28 0.5384 0.00000
29 0.6295 0.00000
30 0.9309 0.00000
31 1.0201 0.00000
32 1.2330 0.00000
33 1.2504 0.00000
34 1.4748 0.00000
35 1.5694 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.663 -16.740 -0.050 -0.024 0.005 0.063 0.030 -0.007
-16.740 20.540 0.063 0.030 -0.007 -0.080 -0.038 0.009
-0.050 0.063 -10.240 0.010 -0.038 12.647 -0.013 0.051
-0.024 0.030 0.010 -10.234 0.059 -0.013 12.640 -0.078
0.005 -0.007 -0.038 0.059 -10.323 0.051 -0.078 12.759
0.063 -0.080 12.647 -0.013 0.051 -15.540 0.017 -0.069
0.030 -0.038 -0.013 12.640 -0.078 0.017 -15.530 0.105
-0.007 0.009 0.051 -0.078 12.759 -0.069 0.105 -15.690
total augmentation occupancy for first ion, spin component: 1
2.997 0.565 0.174 0.079 -0.019 0.070 0.032 -0.008
0.565 0.140 0.163 0.077 -0.018 0.033 0.015 -0.004
0.174 0.163 2.276 -0.026 0.075 0.288 -0.014 0.053
0.079 0.077 -0.026 2.284 -0.113 -0.014 0.285 -0.080
-0.019 -0.018 0.075 -0.113 2.434 0.053 -0.080 0.402
0.070 0.033 0.288 -0.014 0.053 0.041 -0.004 0.015
0.032 0.015 -0.014 0.285 -0.080 -0.004 0.041 -0.022
-0.008 -0.004 0.053 -0.080 0.402 0.015 -0.022 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 14.10463 1299.14787 -166.12268 -67.31372 -54.49308 -734.81816
Hartree 748.15263 1728.42464 640.06164 -51.78494 -41.11041 -482.85927
E(xc) -204.63461 -203.90057 -204.90087 -0.15388 -0.18770 -0.63298
Local -1341.39637 -3584.96234 -1062.92882 118.38571 93.50676 1195.89337
n-local 13.16635 13.49264 16.23650 1.20574 1.26909 -0.36160
augment 7.76846 7.03285 7.73635 -0.12589 -0.14573 0.76846
Kinetic 751.47534 734.65480 757.72574 -2.43230 0.20389 23.38229
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8305146 1.4229562 -4.6590968 -2.2192823 -0.9571736 1.3721172
in kB -6.1371636 2.2798281 -7.4646993 -3.5556838 -1.5335619 2.1983751
external PRESSURE = -3.7740116 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
-----------------------------------------------------------------------------------------------
-.397E+02 0.204E+03 0.715E+02 0.419E+02 -.224E+03 -.812E+02 -.219E+01 0.204E+02 0.981E+01 -.409E-03 0.269E-04 0.332E-03
-.103E+03 -.353E+02 0.169E+03 0.995E+02 0.354E+02 -.186E+03 0.338E+01 -.411E+00 0.174E+02 -.116E-03 -.115E-03 -.568E-03
0.628E+02 0.710E+02 -.190E+03 -.553E+02 -.771E+02 0.207E+03 -.761E+01 0.604E+01 -.172E+02 -.105E-03 -.306E-03 0.327E-03
0.872E+02 -.144E+03 -.140E+02 -.953E+02 0.151E+03 0.828E+01 0.836E+01 -.819E+01 0.566E+01 -.243E-03 0.866E-04 0.325E-03
0.121E+03 0.141E+03 -.983E+01 -.124E+03 -.143E+03 0.104E+02 0.230E+01 0.221E+01 -.488E+00 -.239E-03 0.310E-03 0.516E-03
-.176E+03 0.720E+02 0.396E+02 0.179E+03 -.719E+02 -.400E+02 -.303E+01 -.138E+00 0.309E+00 -.146E-03 0.441E-03 -.184E-03
0.113E+03 -.823E+02 -.144E+03 -.114E+03 0.829E+02 0.147E+03 0.165E+01 -.682E+00 -.266E+01 -.348E-03 -.873E-03 0.774E-03
-.728E+02 -.159E+03 0.595E+02 0.800E+02 0.159E+03 -.613E+02 -.713E+01 -.608E+00 0.222E+01 0.565E-03 -.284E-03 -.555E-03
0.109E+02 0.422E+02 -.295E+02 -.109E+02 -.448E+02 0.313E+02 0.230E-01 0.253E+01 -.198E+01 -.511E-04 0.254E-05 0.166E-04
0.462E+02 0.148E+02 0.268E+02 -.484E+02 -.147E+02 -.286E+02 0.242E+01 -.990E-01 0.193E+01 -.748E-05 -.668E-05 0.560E-04
-.328E+02 0.223E+02 0.400E+02 0.342E+02 -.236E+02 -.427E+02 -.137E+01 0.122E+01 0.266E+01 0.225E-04 -.518E-05 -.521E-04
-.468E+02 0.511E+01 -.286E+02 0.488E+02 -.490E+01 0.309E+02 -.203E+01 -.358E+00 -.234E+01 0.463E-04 0.140E-04 0.462E-04
0.512E+02 -.131E+02 -.124E+02 -.542E+02 0.135E+02 0.122E+02 0.311E+01 -.413E+00 0.570E-01 -.319E-04 -.290E-04 0.807E-04
-.499E+01 -.219E+02 -.493E+02 0.619E+01 0.230E+02 0.520E+02 -.114E+01 -.113E+01 -.275E+01 -.392E-04 -.475E-05 0.571E-04
0.375E+01 -.400E+02 0.278E+02 -.216E+01 0.433E+02 -.309E+02 -.217E+01 -.276E+01 0.316E+01 -.390E-04 0.861E-04 0.243E-04
-.876E+01 -.297E+02 0.453E+02 0.857E+01 0.309E+02 -.479E+02 -.281E+00 -.122E+01 0.284E+01 0.146E-04 0.151E-04 -.649E-04
-.402E+02 -.326E+02 -.188E+02 0.422E+02 0.340E+02 0.205E+02 -.212E+01 -.146E+01 -.175E+01 0.224E-04 0.371E-04 0.171E-04
0.336E+02 -.322E+02 0.331E+01 -.363E+02 0.309E+02 -.625E+00 0.273E+01 0.248E+01 -.321E+01 -.440E-04 0.219E-03 -.521E-04
-----------------------------------------------------------------------------------------------
0.510E+01 -.175E+02 -.137E+02 -.355E-13 -.320E-13 -.148E-12 -.508E+01 0.175E+02 0.137E+02 -.115E-02 -.386E-03 0.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69369 2.19807 4.83060 0.018140 0.106750 0.124506
5.38821 4.68157 4.05588 0.332801 -0.223559 -0.032036
3.31505 3.58317 6.72875 -0.132076 -0.060020 0.137220
3.65734 5.92334 5.54569 0.260213 -0.335197 -0.027160
3.31286 2.27413 5.73101 -0.054755 -0.150895 0.073662
5.94448 3.19223 4.43005 -0.021897 -0.052071 -0.010427
2.94579 5.17993 6.83547 0.285206 -0.084306 -0.315568
4.97711 6.20007 4.51351 0.088188 -0.474458 0.443265
3.29325 1.09417 6.63149 -0.054589 -0.089278 -0.103015
2.13644 2.32802 4.79947 0.160470 -0.002449 0.133055
6.57886 2.62638 3.21869 0.071452 -0.085972 -0.033994
6.91121 3.35049 5.55719 -0.028918 -0.148872 0.031280
1.46501 5.38138 6.79195 0.127448 0.012062 -0.137881
3.48646 5.71193 8.11721 0.059004 -0.031345 -0.071064
3.68067 7.84740 4.24805 -0.583098 0.576367 0.057265
5.04110 6.82804 3.14973 -0.478663 0.015128 0.295130
5.99365 6.89928 5.36244 -0.091109 -0.090906 -0.032328
3.27968 7.42555 4.76341 0.042183 1.119020 -0.531909
-----------------------------------------------------------------------------------
total drift: 0.014403 -0.007199 -0.028345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2354788476 eV
energy without entropy= -90.2570542385 energy(sigma->0) = -90.24267064
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.005 4.209
2 1.237 2.982 0.005 4.224
3 1.236 2.974 0.005 4.216
4 1.236 2.969 0.004 4.209
5 0.672 0.952 0.301 1.925
6 0.673 0.963 0.309 1.945
7 0.671 0.950 0.303 1.924
8 0.666 0.919 0.292 1.877
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.160 0.001 0.000 0.161
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.149 0.002 0.000 0.151
--------------------------------------------------
tot 9.15 15.68 1.23 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 162.358
User time (sec): 161.442
System time (sec): 0.916
Elapsed time (sec): 162.563
Maximum memory used (kb): 882904.
Average memory used (kb): N/A
Minor page faults: 178697
Major page faults: 0
Voluntary context switches: 4665