./iterations/neb0_image08_iter164_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:08:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.586 0.459 0.410- 8 1.65 6 1.65
3 0.316 0.348 0.680- 5 1.65 7 1.65
4 0.377 0.570 0.540- 7 1.64 8 1.65
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.301 0.450- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.600 0.450- 16 1.49 17 1.49 4 1.65 2 1.65
9 0.330 0.096 0.658- 5 1.48
10 0.218 0.223 0.479- 5 1.49
11 0.663 0.230 0.329- 6 1.49
12 0.708 0.292 0.564- 6 1.49
13 0.157 0.549 0.660- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.319 0.892 0.462- 18 0.75
16 0.467 0.669 0.326- 8 1.49
17 0.607 0.683 0.529- 8 1.49
18 0.274 0.832 0.454- 15 0.75
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)
0.470881510 0.228472490 0.492835100
0.586460970 0.458839370 0.410170420
0.315954510 0.348082770 0.679979570
0.376701690 0.570190910 0.539554440
0.330220400 0.220438250 0.576912010
0.611601900 0.300872880 0.449839310
0.300940440 0.512247500 0.673194050
0.511674710 0.599845660 0.450232210
0.329746470 0.096306970 0.658389630
0.218242310 0.222733600 0.478694530
0.662805460 0.230290510 0.329476290
0.707849330 0.292032080 0.563886020
0.157141530 0.548559150 0.660174200
0.363891780 0.568347910 0.796223420
0.318579540 0.891629360 0.462245740
0.466512460 0.668729540 0.326237060
0.607168420 0.683108120 0.529272250
0.273712830 0.831790780 0.453741540
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)
0.47088151 0.22847249 0.49283510
0.58646097 0.45883937 0.41017042
0.31595451 0.34808277 0.67997957
0.37670169 0.57019091 0.53955444
0.33022040 0.22043825 0.57691201
0.61160190 0.30087288 0.44983931
0.30094044 0.51224750 0.67319405
0.51167471 0.59984566 0.45023221
0.32974647 0.09630697 0.65838963
0.21824231 0.22273360 0.47869453
0.66280546 0.23029051 0.32947629
0.70784933 0.29203208 0.56388602
0.15714153 0.54855915 0.66017420
0.36389178 0.56834791 0.79622342
0.31857954 0.89162936 0.46224574
0.46651246 0.66872954 0.32623706
0.60716842 0.68310812 0.52927225
0.27371283 0.83179078 0.45374154
position of ions in cartesian coordinates (Angst):
4.70881510 2.28472490 4.92835100
5.86460970 4.58839370 4.10170420
3.15954510 3.48082770 6.79979570
3.76701690 5.70190910 5.39554440
3.30220400 2.20438250 5.76912010
6.11601900 3.00872880 4.49839310
3.00940440 5.12247500 6.73194050
5.11674710 5.99845660 4.50232210
3.29746470 0.96306970 6.58389630
2.18242310 2.22733600 4.78694530
6.62805460 2.30290510 3.29476290
7.07849330 2.92032080 5.63886020
1.57141530 5.48559150 6.60174200
3.63891780 5.68347910 7.96223420
3.18579540 8.91629360 4.62245740
4.66512460 6.68729540 3.26237060
6.07168420 6.83108120 5.29272250
2.73712830 8.31790780 4.53741540
--------------------------------------------------------------------------------------------------------
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 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3736805E+03 (-0.1427696E+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 = 1071.23729324
-Hartree energ DENC = -2863.25978226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03462125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00773298
eigenvalues EBANDS = -267.06414657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.68053663 eV
energy without entropy = 373.67280365 energy(sigma->0) = 373.67795897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3699861E+03 (-0.3578777E+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 = 1071.23729324
-Hartree energ DENC = -2863.25978226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03462125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147385
eigenvalues EBANDS = -637.04400350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69442058 eV
energy without entropy = 3.69294672 energy(sigma->0) = 3.69392929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003352E+03 (-0.1000284E+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 = 1071.23729324
-Hartree energ DENC = -2863.25978226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03462125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01473241
eigenvalues EBANDS = -737.39244236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64075973 eV
energy without entropy = -96.65549214 energy(sigma->0) = -96.64567054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4577267E+01 (-0.4563526E+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 = 1071.23729324
-Hartree energ DENC = -2863.25978226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03462125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01810599
eigenvalues EBANDS = -741.97308330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21802710 eV
energy without entropy = -101.23613308 energy(sigma->0) = -101.22406243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9054534E-01 (-0.9048767E-01)
number of electron 50.0000150 magnetization
augmentation part 2.7025665 magnetization
Broyden mixing:
rms(total) = 0.22662E+01 rms(broyden)= 0.22654E+01
rms(prec ) = 0.27699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -2863.25978226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03462125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01776023
eigenvalues EBANDS = -742.06328288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30857244 eV
energy without entropy = -101.32633266 energy(sigma->0) = -101.31449251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8667832E+01 (-0.3102951E+01)
number of electron 50.0000129 magnetization
augmentation part 2.1336572 magnetization
Broyden mixing:
rms(total) = 0.11850E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.13172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -2965.28657891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86743885
PAW double counting = 3150.68574868 -3089.07622207
entropy T*S EENTRO = 0.02126038
eigenvalues EBANDS = -636.72483181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64074045 eV
energy without entropy = -92.66200083 energy(sigma->0) = -92.64782724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8570848E+00 (-0.1740770E+00)
number of electron 50.0000128 magnetization
augmentation part 2.0472920 magnetization
Broyden mixing:
rms(total) = 0.47869E+00 rms(broyden)= 0.47863E+00
rms(prec ) = 0.58225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1184 1.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -2991.71085647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04219412
PAW double counting = 4853.92961161 -4792.44451594
entropy T*S EENTRO = 0.01807374
eigenvalues EBANDS = -611.49060720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78365569 eV
energy without entropy = -91.80172943 energy(sigma->0) = -91.78968027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3736974E+00 (-0.5396691E-01)
number of electron 50.0000128 magnetization
augmentation part 2.0664767 magnetization
Broyden mixing:
rms(total) = 0.16252E+00 rms(broyden)= 0.16251E+00
rms(prec ) = 0.22137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1950 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3007.21644445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33584635
PAW double counting = 5613.77285312 -5552.29833227
entropy T*S EENTRO = 0.01552049
eigenvalues EBANDS = -596.89184598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40995830 eV
energy without entropy = -91.42547879 energy(sigma->0) = -91.41513180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8131450E-01 (-0.1307247E-01)
number of electron 50.0000128 magnetization
augmentation part 2.0684281 magnetization
Broyden mixing:
rms(total) = 0.42052E-01 rms(broyden)= 0.42031E-01
rms(prec ) = 0.84484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
2.4357 1.0959 1.0959 1.6835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3022.93816413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34030790
PAW double counting = 5914.51016302 -5853.08907112
entropy T*S EENTRO = 0.01540124
eigenvalues EBANDS = -582.03972515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32864381 eV
energy without entropy = -91.34404504 energy(sigma->0) = -91.33377755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8186134E-02 (-0.4331556E-02)
number of electron 50.0000128 magnetization
augmentation part 2.0581748 magnetization
Broyden mixing:
rms(total) = 0.29565E-01 rms(broyden)= 0.29553E-01
rms(prec ) = 0.52135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.4972 2.4972 0.9560 1.1648 1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3032.71358240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72502405
PAW double counting = 5925.94640051 -5864.53978365
entropy T*S EENTRO = 0.01598032
eigenvalues EBANDS = -572.62694093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32045767 eV
energy without entropy = -91.33643800 energy(sigma->0) = -91.32578445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4662787E-02 (-0.1235967E-02)
number of electron 50.0000128 magnetization
augmentation part 2.0650168 magnetization
Broyden mixing:
rms(total) = 0.14040E-01 rms(broyden)= 0.14033E-01
rms(prec ) = 0.29127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
2.7991 1.9391 1.9391 0.9552 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3033.99087695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63576491
PAW double counting = 5845.41540232 -5783.96262381
entropy T*S EENTRO = 0.01592674
eigenvalues EBANDS = -571.31115811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32512046 eV
energy without entropy = -91.34104720 energy(sigma->0) = -91.33042937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2958737E-02 (-0.2672898E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0651498 magnetization
Broyden mixing:
rms(total) = 0.10083E-01 rms(broyden)= 0.10082E-01
rms(prec ) = 0.18541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
3.5558 2.4914 2.0968 1.1532 1.1532 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3036.86882169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73602994
PAW double counting = 5865.69442404 -5804.23986946
entropy T*S EENTRO = 0.01589865
eigenvalues EBANDS = -568.53818512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32807920 eV
energy without entropy = -91.34397784 energy(sigma->0) = -91.33337875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3373404E-02 (-0.1377390E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0632610 magnetization
Broyden mixing:
rms(total) = 0.45627E-02 rms(broyden)= 0.45602E-02
rms(prec ) = 0.90971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8003
3.9384 2.4225 2.2111 0.9445 1.3389 1.1565 1.1952 1.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3038.47273803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75089829
PAW double counting = 5863.55026461 -5802.09527081
entropy T*S EENTRO = 0.01597310
eigenvalues EBANDS = -566.95302420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33145260 eV
energy without entropy = -91.34742570 energy(sigma->0) = -91.33677697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3517575E-02 (-0.8738624E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0634148 magnetization
Broyden mixing:
rms(total) = 0.39018E-02 rms(broyden)= 0.38995E-02
rms(prec ) = 0.61742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8835
5.3131 2.6552 2.2934 1.4815 0.9246 1.0753 1.0753 1.0668 1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3038.97567410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74938117
PAW double counting = 5867.63433802 -5806.17992787
entropy T*S EENTRO = 0.01603799
eigenvalues EBANDS = -566.45156983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33497018 eV
energy without entropy = -91.35100817 energy(sigma->0) = -91.34031617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1014226E-02 (-0.2258818E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0625561 magnetization
Broyden mixing:
rms(total) = 0.34478E-02 rms(broyden)= 0.34471E-02
rms(prec ) = 0.49498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8769
5.7693 2.7026 2.2515 1.8631 1.1271 1.1271 0.9438 0.9438 1.0205 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3039.24230104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75814239
PAW double counting = 5871.34067841 -5809.88881602
entropy T*S EENTRO = 0.01603027
eigenvalues EBANDS = -566.19216285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33598440 eV
energy without entropy = -91.35201467 energy(sigma->0) = -91.34132783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1101179E-02 (-0.2478449E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0630400 magnetization
Broyden mixing:
rms(total) = 0.14035E-02 rms(broyden)= 0.14009E-02
rms(prec ) = 0.24270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
6.7722 3.1309 2.5380 1.9379 1.1663 1.1663 1.2086 0.9786 0.9552 0.9930
0.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3039.18810202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75009140
PAW double counting = 5867.28582134 -5805.83234991
entropy T*S EENTRO = 0.01599348
eigenvalues EBANDS = -566.24098432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33708558 eV
energy without entropy = -91.35307907 energy(sigma->0) = -91.34241674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6934957E-03 (-0.7576059E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0633097 magnetization
Broyden mixing:
rms(total) = 0.13688E-02 rms(broyden)= 0.13686E-02
rms(prec ) = 0.18255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
6.9617 3.3485 2.5316 2.1201 1.6518 1.1457 1.1457 0.9581 0.9581 0.9171
0.9945 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3039.14434871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74657576
PAW double counting = 5866.98654259 -5805.53259935
entropy T*S EENTRO = 0.01598849
eigenvalues EBANDS = -566.28238230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33777908 eV
energy without entropy = -91.35376757 energy(sigma->0) = -91.34310857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2549244E-03 (-0.3692251E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0634540 magnetization
Broyden mixing:
rms(total) = 0.10238E-02 rms(broyden)= 0.10234E-02
rms(prec ) = 0.13040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0139
7.1672 3.8452 2.5119 2.5119 1.7020 1.1823 1.1823 1.1023 1.1023 0.9324
0.9324 1.0042 1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3039.09571452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74378513
PAW double counting = 5865.72523969 -5804.27064070
entropy T*S EENTRO = 0.01599760
eigenvalues EBANDS = -566.32914564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33803400 eV
energy without entropy = -91.35403160 energy(sigma->0) = -91.34336653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1129944E-03 (-0.2493833E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0631725 magnetization
Broyden mixing:
rms(total) = 0.60132E-03 rms(broyden)= 0.60074E-03
rms(prec ) = 0.77602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.6128 4.3433 2.6851 2.4224 1.8451 1.0097 1.0097 1.1920 1.1920 1.0948
1.0948 1.0041 0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3039.11634451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74518478
PAW double counting = 5866.56568249 -5805.11168090
entropy T*S EENTRO = 0.01600683
eigenvalues EBANDS = -566.30944012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33814700 eV
energy without entropy = -91.35415383 energy(sigma->0) = -91.34348261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2667990E-04 (-0.4247423E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0631057 magnetization
Broyden mixing:
rms(total) = 0.37432E-03 rms(broyden)= 0.37424E-03
rms(prec ) = 0.48690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9837
7.6089 4.4819 2.6066 2.4983 1.9688 1.0790 1.0790 1.1750 1.1750 1.1553
1.1553 0.9734 0.9553 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3039.12214894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74580253
PAW double counting = 5867.02011570 -5805.56612995
entropy T*S EENTRO = 0.01600232
eigenvalues EBANDS = -566.30425978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33817368 eV
energy without entropy = -91.35417599 energy(sigma->0) = -91.34350778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1516158E-04 (-0.5660248E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0631305 magnetization
Broyden mixing:
rms(total) = 0.17780E-03 rms(broyden)= 0.17716E-03
rms(prec ) = 0.24513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9759
7.8141 4.6534 2.6127 2.6127 1.7680 1.7680 1.0720 1.0720 1.1495 1.1495
1.1372 1.1372 0.9655 0.9655 0.8687 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3039.11638031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74561026
PAW double counting = 5866.75265525 -5805.29858772
entropy T*S EENTRO = 0.01599743
eigenvalues EBANDS = -566.30992818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33818884 eV
energy without entropy = -91.35418626 energy(sigma->0) = -91.34352131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1106260E-04 (-0.1544762E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0631318 magnetization
Broyden mixing:
rms(total) = 0.17661E-03 rms(broyden)= 0.17659E-03
rms(prec ) = 0.22666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0122
7.9711 4.9915 3.0599 2.6504 2.3157 1.8676 1.0985 1.0985 1.0310 1.0310
1.1529 1.1529 1.0190 1.0190 0.9353 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3039.11645716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74557007
PAW double counting = 5866.69655656 -5805.24252577
entropy T*S EENTRO = 0.01599827
eigenvalues EBANDS = -566.30978631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33819990 eV
energy without entropy = -91.35419817 energy(sigma->0) = -91.34353266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2950129E-05 (-0.5119847E-07)
number of electron 50.0000128 magnetization
augmentation part 2.0631318 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.23729324
-Hartree energ DENC = -3039.11730201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74561871
PAW double counting = 5866.77545356 -5805.32143454
entropy T*S EENTRO = 0.01599864
eigenvalues EBANDS = -566.30898165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33820285 eV
energy without entropy = -91.35420149 energy(sigma->0) = -91.34353573
--------------------------------------------------------------------------------------------------------
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 -79.6992 2 -79.6984 3 -79.6876 4 -79.7411 5 -93.1343
6 -93.1603 7 -93.1765 8 -93.1790 9 -39.7047 10 -39.6368
11 -39.6618 12 -39.6458 13 -39.6959 14 -39.7196 15 -40.4304
16 -39.6839 17 -39.6701 18 -40.4358
E-fermi : -5.7221 XC(G=0): -2.6049 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3093 2.00000
2 -23.7771 2.00000
3 -23.7730 2.00000
4 -23.2248 2.00000
5 -14.2962 2.00000
6 -13.1592 2.00000
7 -12.9627 2.00000
8 -11.0668 2.00000
9 -10.2702 2.00000
10 -9.6112 2.00000
11 -9.3834 2.00000
12 -9.1770 2.00000
13 -9.1600 2.00000
14 -9.0454 2.00000
15 -8.7659 2.00000
16 -8.5416 2.00000
17 -8.1447 2.00000
18 -7.6425 2.00000
19 -7.5679 2.00000
20 -7.1955 2.00000
21 -6.9906 2.00000
22 -6.8497 2.00000
23 -6.1758 2.00612
24 -6.1650 2.00753
25 -5.8836 1.98390
26 0.1711 0.00000
27 0.3868 0.00000
28 0.5106 0.00000
29 0.5611 0.00000
30 0.7253 0.00000
31 1.2937 0.00000
32 1.3767 0.00000
33 1.4876 0.00000
34 1.6053 0.00000
35 1.6624 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3098 2.00000
2 -23.7775 2.00000
3 -23.7734 2.00000
4 -23.2253 2.00000
5 -14.2964 2.00000
6 -13.1596 2.00000
7 -12.9629 2.00000
8 -11.0674 2.00000
9 -10.2685 2.00000
10 -9.6137 2.00000
11 -9.3830 2.00000
12 -9.1783 2.00000
13 -9.1605 2.00000
14 -9.0459 2.00000
15 -8.7662 2.00000
16 -8.5419 2.00000
17 -8.1454 2.00000
18 -7.6440 2.00000
19 -7.5682 2.00000
20 -7.1963 2.00000
21 -6.9912 2.00000
22 -6.8507 2.00000
23 -6.1775 2.00592
24 -6.1621 2.00795
25 -5.8899 1.99868
26 0.2941 0.00000
27 0.3533 0.00000
28 0.5174 0.00000
29 0.6895 0.00000
30 0.7104 0.00000
31 1.0007 0.00000
32 1.3450 0.00000
33 1.5599 0.00000
34 1.6504 0.00000
35 1.6646 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3099 2.00000
2 -23.7775 2.00000
3 -23.7734 2.00000
4 -23.2253 2.00000
5 -14.2958 2.00000
6 -13.1608 2.00000
7 -12.9634 2.00000
8 -11.0666 2.00000
9 -10.2384 2.00000
10 -9.5937 2.00000
11 -9.4793 2.00000
12 -9.2781 2.00000
13 -9.1720 2.00000
14 -8.8884 2.00000
15 -8.7280 2.00000
16 -8.5426 2.00000
17 -8.1811 2.00000
18 -7.6426 2.00000
19 -7.5646 2.00000
20 -7.1967 2.00000
21 -6.9872 2.00000
22 -6.8623 2.00000
23 -6.1832 2.00529
24 -6.1652 2.00750
25 -5.8788 1.97133
26 0.2588 0.00000
27 0.3989 0.00000
28 0.5034 0.00000
29 0.6466 0.00000
30 0.9045 0.00000
31 1.0322 0.00000
32 1.2764 0.00000
33 1.5066 0.00000
34 1.6498 0.00000
35 1.7112 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3098 2.00000
2 -23.7774 2.00000
3 -23.7734 2.00000
4 -23.2255 2.00000
5 -14.2964 2.00000
6 -13.1595 2.00000
7 -12.9629 2.00000
8 -11.0674 2.00000
9 -10.2701 2.00000
10 -9.6118 2.00000
11 -9.3838 2.00000
12 -9.1777 2.00000
13 -9.1608 2.00000
14 -9.0461 2.00000
15 -8.7663 2.00000
16 -8.5409 2.00000
17 -8.1457 2.00000
18 -7.6436 2.00000
19 -7.5686 2.00000
20 -7.1970 2.00000
21 -6.9896 2.00000
22 -6.8506 2.00000
23 -6.1775 2.00592
24 -6.1656 2.00745
25 -5.8858 1.98927
26 0.2485 0.00000
27 0.4205 0.00000
28 0.5547 0.00000
29 0.6332 0.00000
30 0.7340 0.00000
31 0.8552 0.00000
32 1.3302 0.00000
33 1.4282 0.00000
34 1.6683 0.00000
35 1.7349 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3099 2.00000
2 -23.7774 2.00000
3 -23.7734 2.00000
4 -23.2253 2.00000
5 -14.2959 2.00000
6 -13.1609 2.00000
7 -12.9633 2.00000
8 -11.0665 2.00000
9 -10.2364 2.00000
10 -9.5956 2.00000
11 -9.4786 2.00000
12 -9.2780 2.00000
13 -9.1730 2.00000
14 -8.8882 2.00000
15 -8.7278 2.00000
16 -8.5422 2.00000
17 -8.1814 2.00000
18 -7.6430 2.00000
19 -7.5643 2.00000
20 -7.1967 2.00000
21 -6.9874 2.00000
22 -6.8619 2.00000
23 -6.1844 2.00516
24 -6.1616 2.00803
25 -5.8843 1.98544
26 0.3154 0.00000
27 0.4783 0.00000
28 0.5534 0.00000
29 0.6569 0.00000
30 0.9158 0.00000
31 1.0615 0.00000
32 1.2575 0.00000
33 1.3986 0.00000
34 1.4825 0.00000
35 1.6003 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3098 2.00000
2 -23.7775 2.00000
3 -23.7734 2.00000
4 -23.2253 2.00000
5 -14.2958 2.00000
6 -13.1608 2.00000
7 -12.9634 2.00000
8 -11.0665 2.00000
9 -10.2381 2.00000
10 -9.5937 2.00000
11 -9.4793 2.00000
12 -9.2782 2.00000
13 -9.1726 2.00000
14 -8.8884 2.00000
15 -8.7279 2.00000
16 -8.5415 2.00000
17 -8.1816 2.00000
18 -7.6427 2.00000
19 -7.5645 2.00000
20 -7.1972 2.00000
21 -6.9858 2.00000
22 -6.8621 2.00000
23 -6.1838 2.00522
24 -6.1652 2.00751
25 -5.8802 1.97520
26 0.3188 0.00000
27 0.3818 0.00000
28 0.5592 0.00000
29 0.7141 0.00000
30 0.9233 0.00000
31 1.0204 0.00000
32 1.2531 0.00000
33 1.3479 0.00000
34 1.4908 0.00000
35 1.6806 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3097 2.00000
2 -23.7775 2.00000
3 -23.7734 2.00000
4 -23.2253 2.00000
5 -14.2965 2.00000
6 -13.1596 2.00000
7 -12.9628 2.00000
8 -11.0675 2.00000
9 -10.2681 2.00000
10 -9.6138 2.00000
11 -9.3829 2.00000
12 -9.1785 2.00000
13 -9.1609 2.00000
14 -9.0460 2.00000
15 -8.7661 2.00000
16 -8.5408 2.00000
17 -8.1459 2.00000
18 -7.6440 2.00000
19 -7.5683 2.00000
20 -7.1964 2.00000
21 -6.9898 2.00000
22 -6.8505 2.00000
23 -6.1785 2.00581
24 -6.1619 2.00798
25 -5.8914 2.00187
26 0.2761 0.00000
27 0.3975 0.00000
28 0.5472 0.00000
29 0.7018 0.00000
30 0.8677 0.00000
31 1.0607 0.00000
32 1.1882 0.00000
33 1.3696 0.00000
34 1.5912 0.00000
35 1.7002 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3095 2.00000
2 -23.7771 2.00000
3 -23.7730 2.00000
4 -23.2249 2.00000
5 -14.2957 2.00000
6 -13.1607 2.00000
7 -12.9631 2.00000
8 -11.0661 2.00000
9 -10.2359 2.00000
10 -9.5955 2.00000
11 -9.4782 2.00000
12 -9.2777 2.00000
13 -9.1732 2.00000
14 -8.8880 2.00000
15 -8.7274 2.00000
16 -8.5409 2.00000
17 -8.1815 2.00000
18 -7.6423 2.00000
19 -7.5638 2.00000
20 -7.1960 2.00000
21 -6.9856 2.00000
22 -6.8612 2.00000
23 -6.1847 2.00513
24 -6.1611 2.00810
25 -5.8852 1.98770
26 0.3272 0.00000
27 0.4439 0.00000
28 0.5717 0.00000
29 0.7077 0.00000
30 1.0378 0.00000
31 1.1827 0.00000
32 1.2620 0.00000
33 1.3893 0.00000
34 1.5123 0.00000
35 1.5721 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
13.684 -16.766 -0.031 -0.020 -0.000 0.039 0.026 0.000
-16.766 20.574 0.039 0.026 0.000 -0.050 -0.033 -0.000
-0.031 0.039 -10.242 0.012 -0.039 12.651 -0.016 0.052
-0.020 0.026 0.012 -10.249 0.061 -0.016 12.660 -0.082
-0.000 0.000 -0.039 0.061 -10.356 0.052 -0.082 12.803
0.039 -0.050 12.651 -0.016 0.052 -15.546 0.021 -0.070
0.026 -0.033 -0.016 12.660 -0.082 0.021 -15.558 0.110
0.000 -0.000 0.052 -0.082 12.803 -0.070 0.110 -15.750
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.109 0.069 0.000 0.044 0.028 0.000
0.580 0.140 0.100 0.066 0.001 0.020 0.013 0.000
0.109 0.100 2.256 -0.028 0.076 0.271 -0.017 0.053
0.069 0.066 -0.028 2.291 -0.121 -0.017 0.284 -0.084
0.000 0.001 0.076 -0.121 2.491 0.053 -0.084 0.427
0.044 0.020 0.271 -0.017 0.053 0.036 -0.005 0.015
0.028 0.013 -0.017 0.284 -0.084 -0.005 0.041 -0.024
0.000 0.000 0.053 -0.084 0.427 0.015 -0.024 0.082
------------------------ 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 216.27201 1167.69807 -312.73484 -21.40391 -47.85816 -728.53616
Hartree 892.21733 1631.99734 514.90162 -26.06272 -34.91890 -474.19167
E(xc) -204.39627 -203.92142 -204.77270 0.10790 -0.01936 -0.61715
Local -1684.41530 -3358.62291 -792.88140 51.81873 82.14830 1179.14989
n-local 14.52073 14.17760 15.02619 -0.74966 0.02247 1.04721
augment 7.59320 7.03253 7.99651 -0.02681 0.03252 0.74491
Kinetic 747.28226 730.83205 761.64266 -3.65937 0.73013 22.01262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3929838 -3.2736898 -3.2888955 0.0241645 0.1369917 -0.3903567
in kB -5.4361617 -5.2450315 -5.2693939 0.0387159 0.2194850 -0.6254207
external PRESSURE = -5.3168624 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.177E+03 0.639E+02 0.295E+02 -.190E+03 -.722E+02 0.924E-01 0.126E+02 0.834E+01 0.147E-03 0.707E-04 0.176E-03
-.154E+03 -.510E+02 0.146E+03 0.163E+03 0.540E+02 -.161E+03 -.942E+01 -.301E+01 0.157E+02 0.129E-03 0.174E-03 -.219E-03
0.912E+02 0.644E+02 -.196E+03 -.909E+02 -.713E+02 0.217E+03 -.371E+00 0.700E+01 -.211E+02 -.165E-03 0.752E-04 0.251E-03
0.887E+02 -.146E+03 0.222E+02 -.100E+03 0.152E+03 -.313E+02 0.118E+02 -.573E+01 0.912E+01 0.156E-04 0.245E-03 0.670E-04
0.114E+03 0.143E+03 -.770E+01 -.116E+03 -.145E+03 0.731E+01 0.262E+01 0.217E+01 0.336E+00 -.492E-03 0.273E-04 0.416E-03
-.165E+03 0.865E+02 0.357E+02 0.168E+03 -.884E+02 -.357E+02 -.301E+01 0.191E+01 -.543E-01 0.419E-03 0.604E-03 -.233E-03
0.102E+03 -.969E+02 -.134E+03 -.103E+03 0.987E+02 0.136E+03 0.153E+01 -.180E+01 -.194E+01 0.510E-04 -.319E-04 0.252E-04
-.663E+02 -.158E+03 0.645E+02 0.674E+02 0.161E+03 -.651E+02 -.111E+01 -.319E+01 0.670E+00 0.721E-04 -.288E-03 -.614E-04
0.976E+01 0.424E+02 -.276E+02 -.976E+01 -.450E+02 0.294E+02 0.142E-01 0.268E+01 -.177E+01 -.367E-04 -.287E-04 0.389E-04
0.445E+02 0.147E+02 0.290E+02 -.468E+02 -.147E+02 -.311E+02 0.237E+01 -.434E-01 0.209E+01 -.338E-04 -.252E-05 0.307E-04
-.284E+02 0.269E+02 0.393E+02 0.295E+02 -.284E+02 -.419E+02 -.109E+01 0.153E+01 0.260E+01 0.253E-04 0.224E-04 -.289E-04
-.436E+02 0.118E+02 -.293E+02 0.456E+02 -.119E+02 0.316E+02 -.202E+01 0.200E+00 -.238E+01 0.282E-04 0.334E-04 0.475E-05
0.500E+02 -.186E+02 -.926E+01 -.530E+02 0.194E+02 0.901E+01 0.307E+01 -.774E+00 0.292E+00 0.212E-04 -.102E-04 0.331E-04
-.805E+01 -.242E+02 -.482E+02 0.933E+01 0.253E+02 0.508E+02 -.134E+01 -.119E+01 -.261E+01 -.188E-05 0.757E-05 0.112E-04
-.266E+01 -.184E+02 0.457E+01 0.560E+01 0.223E+02 -.402E+01 -.299E+01 -.399E+01 -.563E+00 -.127E-05 -.375E-04 0.155E-04
0.576E+01 -.304E+02 0.441E+02 -.666E+01 0.318E+02 -.467E+02 0.991E+00 -.149E+01 0.265E+01 0.204E-04 -.560E-05 -.620E-06
-.358E+02 -.361E+02 -.172E+02 0.377E+02 0.379E+02 0.188E+02 -.201E+01 -.175E+01 -.166E+01 -.356E-04 -.197E-04 -.130E-04
0.255E+02 0.464E+01 0.101E+02 -.285E+02 -.858E+01 -.106E+02 0.300E+01 0.400E+01 0.570E+00 0.511E-04 0.248E-04 0.246E-04
-----------------------------------------------------------------------------------------------
-.214E+01 -.915E+01 -.103E+02 -.746E-13 -.391E-13 0.462E-13 0.217E+01 0.916E+01 0.103E+02 0.213E-03 0.860E-03 0.538E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70882 2.28472 4.92835 -0.011785 -0.069100 0.028651
5.86461 4.58839 4.10170 0.007500 -0.041640 0.035817
3.15955 3.48083 6.79980 -0.009750 0.103387 0.029698
3.76702 5.70191 5.39554 0.073070 0.054834 -0.008229
3.30220 2.20438 5.76912 0.015809 0.014277 -0.047178
6.11602 3.00873 4.49839 -0.015407 0.034441 -0.047177
3.00940 5.12248 6.73194 0.010207 -0.047054 -0.016635
5.11675 5.99846 4.50232 -0.027447 -0.045757 0.045252
3.29746 0.96307 6.58390 0.012911 0.009022 0.014777
2.18242 2.22734 4.78695 -0.007107 -0.016914 0.004030
6.62805 2.30291 3.29476 0.006959 0.057184 0.014588
7.07849 2.92032 5.63886 -0.055512 0.054139 -0.056216
1.57142 5.48559 6.60174 0.031807 -0.003642 0.051837
3.63892 5.68348 7.96223 -0.055825 -0.033748 -0.048008
3.18580 8.91629 4.62246 -0.048154 -0.022076 -0.009023
4.66512 6.68730 3.26237 0.098113 -0.084640 0.027510
6.07168 6.83108 5.29272 -0.052610 -0.021604 -0.027100
2.73713 8.31791 4.53742 0.027221 0.058892 0.007407
-----------------------------------------------------------------------------------
total drift: 0.036510 0.008109 -0.002662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3382028495 eV
energy without entropy= -91.3542014873 energy(sigma->0) = -91.34353573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.219
2 1.235 2.972 0.005 4.212
3 1.239 2.966 0.005 4.210
4 1.234 2.978 0.005 4.217
5 0.672 0.956 0.306 1.934
6 0.670 0.951 0.305 1.927
7 0.673 0.953 0.303 1.930
8 0.671 0.950 0.304 1.925
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
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): 160.624
User time (sec): 159.681
System time (sec): 0.944
Elapsed time (sec): 160.797
Maximum memory used (kb): 894188.
Average memory used (kb): N/A
Minor page faults: 169284
Major page faults: 0
Voluntary context switches: 3350