./iterations/neb0_image02_iter78_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 00:06:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.477- 5 1.64 6 1.65
2 0.541 0.475 0.375- 6 1.64 8 1.65
3 0.330 0.375 0.663- 5 1.64 7 1.64
4 0.280 0.634 0.599- 18 0.98 7 1.64
5 0.330 0.244 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.595 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.266 0.517 0.714- 13 1.48 14 1.49 3 1.64 4 1.64
8 0.530 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.324 0.122 0.650- 5 1.49
10 0.214 0.251 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.339 0.558 0.838- 7 1.49
15 0.389 0.679 0.357- 8 1.48
16 0.617 0.698 0.273- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.340 0.710 0.616- 4 0.98
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)
0.468202990 0.236778870 0.477056540
0.541140540 0.475439660 0.374802630
0.330348130 0.375300370 0.663090750
0.279731230 0.634021110 0.599321390
0.329653910 0.243670130 0.565096880
0.594861240 0.331545760 0.431368070
0.266149780 0.517389010 0.714444210
0.530390000 0.639621620 0.379431550
0.323742640 0.121951840 0.650245070
0.213614600 0.250552760 0.472244600
0.665979380 0.260316440 0.321689380
0.682771200 0.354179330 0.549862200
0.121132160 0.496071890 0.736971610
0.339179680 0.558043800 0.837879510
0.389141990 0.679108400 0.356774220
0.616911610 0.697545770 0.272812410
0.577262280 0.690966820 0.512219330
0.339872760 0.710014400 0.615747620
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)
0.46820299 0.23677887 0.47705654
0.54114054 0.47543966 0.37480263
0.33034813 0.37530037 0.66309075
0.27973123 0.63402111 0.59932139
0.32965391 0.24367013 0.56509688
0.59486124 0.33154576 0.43136807
0.26614978 0.51738901 0.71444421
0.53039000 0.63962162 0.37943155
0.32374264 0.12195184 0.65024507
0.21361460 0.25055276 0.47224460
0.66597938 0.26031644 0.32168938
0.68277120 0.35417933 0.54986220
0.12113216 0.49607189 0.73697161
0.33917968 0.55804380 0.83787951
0.38914199 0.67910840 0.35677422
0.61691161 0.69754577 0.27281241
0.57726228 0.69096682 0.51221933
0.33987276 0.71001440 0.61574762
position of ions in cartesian coordinates (Angst):
4.68202990 2.36778870 4.77056540
5.41140540 4.75439660 3.74802630
3.30348130 3.75300370 6.63090750
2.79731230 6.34021110 5.99321390
3.29653910 2.43670130 5.65096880
5.94861240 3.31545760 4.31368070
2.66149780 5.17389010 7.14444210
5.30390000 6.39621620 3.79431550
3.23742640 1.21951840 6.50245070
2.13614600 2.50552760 4.72244600
6.65979380 2.60316440 3.21689380
6.82771200 3.54179330 5.49862200
1.21132160 4.96071890 7.36971610
3.39179680 5.58043800 8.37879510
3.89141990 6.79108400 3.56774220
6.16911610 6.97545770 2.72812410
5.77262280 6.90966820 5.12219330
3.39872760 7.10014400 6.15747620
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
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 : 624
total energy-change (2. order) : 0.3680248E+03 (-0.1429477E+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 = 909.54079000
-Hartree energ DENC = -2703.93079136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91419959
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00280924
eigenvalues EBANDS = -270.22144079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.02476619 eV
energy without entropy = 368.02757543 energy(sigma->0) = 368.02570260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3633604E+03 (-0.3486229E+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 = 909.54079000
-Hartree energ DENC = -2703.93079136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91419959
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00492244
eigenvalues EBANDS = -633.58961292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.66432574 eV
energy without entropy = 4.65940330 energy(sigma->0) = 4.66268493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003425E+03 (-0.1000103E+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 = 909.54079000
-Hartree energ DENC = -2703.93079136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91419959
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01828834
eigenvalues EBANDS = -733.94544561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67814105 eV
energy without entropy = -95.69642939 energy(sigma->0) = -95.68423717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4483675E+01 (-0.4473285E+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 = 909.54079000
-Hartree energ DENC = -2703.93079136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91419959
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02510404
eigenvalues EBANDS = -738.43593604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16181578 eV
energy without entropy = -100.18691982 energy(sigma->0) = -100.17018379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8680992E-01 (-0.8676970E-01)
number of electron 49.9999985 magnetization
augmentation part 2.6694288 magnetization
Broyden mixing:
rms(total) = 0.22243E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2703.93079136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91419959
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02464766
eigenvalues EBANDS = -738.52228958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24862570 eV
energy without entropy = -100.27327336 energy(sigma->0) = -100.25684158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8592999E+01 (-0.3091418E+01)
number of electron 49.9999991 magnetization
augmentation part 2.1086623 magnetization
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11701E+01
rms(prec ) = 0.13046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2806.87370897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64665026
PAW double counting = 3109.88508683 -3048.29829797
entropy T*S EENTRO = 0.02038126
eigenvalues EBANDS = -632.21167898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65562637 eV
energy without entropy = -91.67600763 energy(sigma->0) = -91.66242012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8275613E+00 (-0.1817383E+00)
number of electron 49.9999991 magnetization
augmentation part 2.0214449 magnetization
Broyden mixing:
rms(total) = 0.48368E+00 rms(broyden)= 0.48361E+00
rms(prec ) = 0.59134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.1375 1.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2833.23730065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73544260
PAW double counting = 4744.91685817 -4683.44639455
entropy T*S EENTRO = 0.01931670
eigenvalues EBANDS = -606.99192851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82806504 eV
energy without entropy = -90.84738174 energy(sigma->0) = -90.83450394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3884377E+00 (-0.5658420E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0446239 magnetization
Broyden mixing:
rms(total) = 0.16815E+00 rms(broyden)= 0.16813E+00
rms(prec ) = 0.23046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2043 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2848.40037361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97410856
PAW double counting = 5460.62224096 -5399.15428672
entropy T*S EENTRO = 0.01858337
eigenvalues EBANDS = -592.67584113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43962736 eV
energy without entropy = -90.45821074 energy(sigma->0) = -90.44582182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8944937E-01 (-0.1391743E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0480602 magnetization
Broyden mixing:
rms(total) = 0.43493E-01 rms(broyden)= 0.43470E-01
rms(prec ) = 0.87440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.3629 1.1092 1.1092 1.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2864.65476359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00947406
PAW double counting = 5770.68743040 -5709.27531685
entropy T*S EENTRO = 0.01842674
eigenvalues EBANDS = -577.31136996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35017800 eV
energy without entropy = -90.36860474 energy(sigma->0) = -90.35632024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6428521E-02 (-0.4696904E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0370486 magnetization
Broyden mixing:
rms(total) = 0.32249E-01 rms(broyden)= 0.32236E-01
rms(prec ) = 0.55388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
2.2762 2.2762 0.9016 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2873.51383881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37678485
PAW double counting = 5805.55667910 -5744.15830403
entropy T*S EENTRO = 0.01803566
eigenvalues EBANDS = -568.79904744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34374947 eV
energy without entropy = -90.36178513 energy(sigma->0) = -90.34976136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3581269E-02 (-0.7083646E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0390139 magnetization
Broyden mixing:
rms(total) = 0.15331E-01 rms(broyden)= 0.15329E-01
rms(prec ) = 0.34104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.6904 1.9733 1.0839 1.0839 1.2164 1.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2874.81508479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34068944
PAW double counting = 5754.90445791 -5693.47418181
entropy T*S EENTRO = 0.01797112
eigenvalues EBANDS = -567.49712382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34733074 eV
energy without entropy = -90.36530186 energy(sigma->0) = -90.35332112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3357154E-02 (-0.7213534E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0434263 magnetization
Broyden mixing:
rms(total) = 0.12905E-01 rms(broyden)= 0.12895E-01
rms(prec ) = 0.23557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.6515 2.6515 0.9580 1.1434 1.1434 1.0927 1.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2877.23221321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40719570
PAW double counting = 5751.24740653 -5689.80314726
entropy T*S EENTRO = 0.01799968
eigenvalues EBANDS = -565.16387053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35068790 eV
energy without entropy = -90.36868758 energy(sigma->0) = -90.35668779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2904008E-02 (-0.1384662E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0427374 magnetization
Broyden mixing:
rms(total) = 0.80994E-02 rms(broyden)= 0.80985E-02
rms(prec ) = 0.15262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
3.4598 2.4909 2.1633 0.9330 1.0894 1.0894 1.0772 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2878.08717629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38746676
PAW double counting = 5729.78684231 -5668.33808646
entropy T*S EENTRO = 0.01786976
eigenvalues EBANDS = -564.29644919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35359191 eV
energy without entropy = -90.37146166 energy(sigma->0) = -90.35954849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3012550E-02 (-0.1350551E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0412426 magnetization
Broyden mixing:
rms(total) = 0.54002E-02 rms(broyden)= 0.53972E-02
rms(prec ) = 0.89826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
4.4292 2.4282 2.4282 1.1396 1.1396 1.0646 0.8944 1.0061 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2879.62565734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42833960
PAW double counting = 5743.37478524 -5681.92720447
entropy T*S EENTRO = 0.01775907
eigenvalues EBANDS = -562.80056775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35660446 eV
energy without entropy = -90.37436352 energy(sigma->0) = -90.36252415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2466822E-02 (-0.4176632E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0402488 magnetization
Broyden mixing:
rms(total) = 0.40762E-02 rms(broyden)= 0.40748E-02
rms(prec ) = 0.61265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7933
5.3062 2.6941 2.2613 1.5473 1.0621 1.0621 1.0863 1.0863 0.9137 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2880.14133366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43997628
PAW double counting = 5747.72209640 -5686.27765288
entropy T*S EENTRO = 0.01776390
eigenvalues EBANDS = -562.29586252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35907128 eV
energy without entropy = -90.37683518 energy(sigma->0) = -90.36499258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1367293E-02 (-0.5310852E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0418784 magnetization
Broyden mixing:
rms(total) = 0.29732E-02 rms(broyden)= 0.29701E-02
rms(prec ) = 0.42654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
5.8991 2.9813 2.6825 1.8265 1.0360 1.0360 1.1494 1.1494 1.2290 0.9267
0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2880.05712022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42473327
PAW double counting = 5741.78146860 -5680.33299011
entropy T*S EENTRO = 0.01776743
eigenvalues EBANDS = -562.37023875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36043857 eV
energy without entropy = -90.37820601 energy(sigma->0) = -90.36636105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.8822287E-03 (-0.1692691E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0419205 magnetization
Broyden mixing:
rms(total) = 0.16742E-02 rms(broyden)= 0.16735E-02
rms(prec ) = 0.21818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8793
6.5332 3.1667 2.5339 2.0807 1.0273 1.0273 1.1263 1.1263 1.2034 0.9153
0.9153 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2880.14023291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42563122
PAW double counting = 5744.36395615 -5682.91565835
entropy T*S EENTRO = 0.01773180
eigenvalues EBANDS = -562.28868991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36132080 eV
energy without entropy = -90.37905260 energy(sigma->0) = -90.36723140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1491995E-03 (-0.3316495E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0417870 magnetization
Broyden mixing:
rms(total) = 0.10104E-02 rms(broyden)= 0.10101E-02
rms(prec ) = 0.13640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9318
6.7468 3.5375 2.4746 2.4746 1.6408 1.0150 1.0150 1.1359 1.1359 1.0714
1.0714 0.8973 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2880.10784462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42365792
PAW double counting = 5744.06925486 -5682.62089573
entropy T*S EENTRO = 0.01773091
eigenvalues EBANDS = -562.31931455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36147000 eV
energy without entropy = -90.37920091 energy(sigma->0) = -90.36738030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.1991353E-03 (-0.3613257E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0414669 magnetization
Broyden mixing:
rms(total) = 0.42101E-03 rms(broyden)= 0.42032E-03
rms(prec ) = 0.59770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
7.3416 4.0635 2.6300 2.3270 1.7025 1.0118 1.0118 1.1054 1.1054 1.0583
1.0583 0.9679 0.8681 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2880.10736146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42403414
PAW double counting = 5745.21161649 -5683.76356316
entropy T*S EENTRO = 0.01771838
eigenvalues EBANDS = -562.32005472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36166913 eV
energy without entropy = -90.37938752 energy(sigma->0) = -90.36757526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3050723E-04 (-0.2473623E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0414327 magnetization
Broyden mixing:
rms(total) = 0.42295E-03 rms(broyden)= 0.42289E-03
rms(prec ) = 0.55832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
7.5385 4.1781 2.6350 2.2082 2.2082 1.0450 1.0450 1.1923 1.1923 1.1996
1.1996 0.9795 0.9795 0.9808 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2880.10369978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42398635
PAW double counting = 5745.26152057 -5683.81358240
entropy T*S EENTRO = 0.01772155
eigenvalues EBANDS = -562.32358712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36169964 eV
energy without entropy = -90.37942119 energy(sigma->0) = -90.36760683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.4607223E-04 (-0.6105089E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0414210 magnetization
Broyden mixing:
rms(total) = 0.24068E-03 rms(broyden)= 0.24056E-03
rms(prec ) = 0.31208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9646
7.7286 4.5544 2.6431 2.5689 2.2315 1.5853 1.0291 1.0291 1.1334 1.1334
1.0923 1.0923 0.9476 0.9476 0.8765 0.8399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2880.09890188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42401305
PAW double counting = 5744.77263975 -5683.32482971
entropy T*S EENTRO = 0.01772996
eigenvalues EBANDS = -562.32833808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36174571 eV
energy without entropy = -90.37947568 energy(sigma->0) = -90.36765570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1032266E-04 (-0.3047461E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0415076 magnetization
Broyden mixing:
rms(total) = 0.20658E-03 rms(broyden)= 0.20647E-03
rms(prec ) = 0.26231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9445
7.7998 4.7256 2.7199 2.7199 2.2351 1.7998 1.0685 1.0685 1.0437 1.0437
1.0957 1.0957 0.9847 0.9847 0.9066 0.9066 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2880.08673974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42332743
PAW double counting = 5744.41885438 -5682.97090260
entropy T*S EENTRO = 0.01772740
eigenvalues EBANDS = -562.33996410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36175604 eV
energy without entropy = -90.37948344 energy(sigma->0) = -90.36766517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2789478E-05 (-0.7975748E-07)
number of electron 49.9999990 magnetization
augmentation part 2.0415076 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.54079000
-Hartree energ DENC = -2880.08559770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42324405
PAW double counting = 5744.35880982 -5682.91084315
entropy T*S EENTRO = 0.01772349
eigenvalues EBANDS = -562.34103653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36175883 eV
energy without entropy = -90.37948232 energy(sigma->0) = -90.36766666
--------------------------------------------------------------------------------------------------------
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 -79.6370 2 -79.6419 3 -79.6685 4 -79.6973 5 -93.1094
6 -93.0746 7 -92.9869 8 -92.7058 9 -39.6774 10 -39.6421
11 -39.6169 12 -39.5814 13 -39.5521 14 -39.6662 15 -39.6178
16 -39.6200 17 -39.7398 18 -43.9069
E-fermi : -5.7427 XC(G=0): -2.6459 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2313 2.00000
2 -23.9987 2.00000
3 -23.6444 2.00000
4 -23.3193 2.00000
5 -14.0435 2.00000
6 -13.4219 2.00000
7 -12.5628 2.00000
8 -11.5404 2.00000
9 -10.4957 2.00000
10 -9.8549 2.00000
11 -9.4365 2.00000
12 -9.3382 2.00000
13 -8.9403 2.00000
14 -8.5970 2.00000
15 -8.4977 2.00000
16 -8.2049 2.00000
17 -7.8313 2.00000
18 -7.5910 2.00000
19 -7.1137 2.00000
20 -6.9083 2.00000
21 -6.8264 2.00000
22 -6.4287 2.00001
23 -6.3038 2.00053
24 -6.1260 2.02074
25 -5.9024 1.97933
26 -0.0320 0.00000
27 0.0767 0.00000
28 0.5888 0.00000
29 0.6359 0.00000
30 0.7172 0.00000
31 1.1869 0.00000
32 1.3675 0.00000
33 1.5326 0.00000
34 1.5847 0.00000
35 1.7833 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2318 2.00000
2 -23.9992 2.00000
3 -23.6449 2.00000
4 -23.3198 2.00000
5 -14.0437 2.00000
6 -13.4222 2.00000
7 -12.5633 2.00000
8 -11.5409 2.00000
9 -10.4951 2.00000
10 -9.8552 2.00000
11 -9.4381 2.00000
12 -9.3393 2.00000
13 -8.9403 2.00000
14 -8.5974 2.00000
15 -8.4973 2.00000
16 -8.2050 2.00000
17 -7.8324 2.00000
18 -7.5914 2.00000
19 -7.1160 2.00000
20 -6.9097 2.00000
21 -6.8277 2.00000
22 -6.4302 2.00001
23 -6.3053 2.00051
24 -6.1212 2.02227
25 -5.9070 1.99068
26 0.0298 0.00000
27 0.1571 0.00000
28 0.5286 0.00000
29 0.6957 0.00000
30 0.7626 0.00000
31 0.9580 0.00000
32 1.3060 0.00000
33 1.4700 0.00000
34 1.6415 0.00000
35 1.7546 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2318 2.00000
2 -23.9992 2.00000
3 -23.6448 2.00000
4 -23.3198 2.00000
5 -14.0431 2.00000
6 -13.4219 2.00000
7 -12.5654 2.00000
8 -11.5411 2.00000
9 -10.4923 2.00000
10 -9.8544 2.00000
11 -9.4362 2.00000
12 -9.3432 2.00000
13 -8.9398 2.00000
14 -8.5970 2.00000
15 -8.5018 2.00000
16 -8.2064 2.00000
17 -7.8338 2.00000
18 -7.5904 2.00000
19 -7.1145 2.00000
20 -6.9069 2.00000
21 -6.8234 2.00000
22 -6.4342 2.00001
23 -6.3028 2.00055
24 -6.1263 2.02062
25 -5.8968 1.96429
26 -0.0432 0.00000
27 0.1159 0.00000
28 0.5136 0.00000
29 0.6425 0.00000
30 0.9882 0.00000
31 1.0014 0.00000
32 1.1171 0.00000
33 1.5406 0.00000
34 1.5973 0.00000
35 1.6773 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2319 2.00000
2 -23.9992 2.00000
3 -23.6448 2.00000
4 -23.3197 2.00000
5 -14.0438 2.00000
6 -13.4220 2.00000
7 -12.5633 2.00000
8 -11.5411 2.00000
9 -10.4955 2.00000
10 -9.8556 2.00000
11 -9.4379 2.00000
12 -9.3381 2.00000
13 -8.9404 2.00000
14 -8.5970 2.00000
15 -8.4980 2.00000
16 -8.2051 2.00000
17 -7.8325 2.00000
18 -7.5919 2.00000
19 -7.1163 2.00000
20 -6.9063 2.00000
21 -6.8275 2.00000
22 -6.4303 2.00001
23 -6.3046 2.00052
24 -6.1266 2.02053
25 -5.9037 1.98264
26 0.0407 0.00000
27 0.1450 0.00000
28 0.5115 0.00000
29 0.6890 0.00000
30 0.7165 0.00000
31 1.0594 0.00000
32 1.2525 0.00000
33 1.4938 0.00000
34 1.6279 0.00000
35 1.6948 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2317 2.00000
2 -23.9993 2.00000
3 -23.6449 2.00000
4 -23.3197 2.00000
5 -14.0431 2.00000
6 -13.4219 2.00000
7 -12.5654 2.00000
8 -11.5409 2.00000
9 -10.4914 2.00000
10 -9.8543 2.00000
11 -9.4374 2.00000
12 -9.3438 2.00000
13 -8.9392 2.00000
14 -8.5969 2.00000
15 -8.5011 2.00000
16 -8.2059 2.00000
17 -7.8343 2.00000
18 -7.5901 2.00000
19 -7.1156 2.00000
20 -6.9079 2.00000
21 -6.8237 2.00000
22 -6.4349 2.00001
23 -6.3037 2.00053
24 -6.1205 2.02248
25 -5.9009 1.97543
26 -0.0074 0.00000
27 0.1845 0.00000
28 0.5768 0.00000
29 0.6759 0.00000
30 0.8382 0.00000
31 1.0767 0.00000
32 1.1884 0.00000
33 1.3327 0.00000
34 1.5268 0.00000
35 1.6138 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2316 2.00000
2 -23.9992 2.00000
3 -23.6448 2.00000
4 -23.3199 2.00000
5 -14.0431 2.00000
6 -13.4218 2.00000
7 -12.5655 2.00000
8 -11.5413 2.00000
9 -10.4918 2.00000
10 -9.8549 2.00000
11 -9.4372 2.00000
12 -9.3427 2.00000
13 -8.9393 2.00000
14 -8.5964 2.00000
15 -8.5018 2.00000
16 -8.2061 2.00000
17 -7.8343 2.00000
18 -7.5905 2.00000
19 -7.1159 2.00000
20 -6.9044 2.00000
21 -6.8234 2.00000
22 -6.4351 2.00001
23 -6.3032 2.00054
24 -6.1262 2.02068
25 -5.8970 1.96485
26 0.0196 0.00000
27 0.1674 0.00000
28 0.4888 0.00000
29 0.6923 0.00000
30 0.8314 0.00000
31 1.0434 0.00000
32 1.1998 0.00000
33 1.4203 0.00000
34 1.5313 0.00000
35 1.6953 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2318 2.00000
2 -23.9992 2.00000
3 -23.6447 2.00000
4 -23.3199 2.00000
5 -14.0438 2.00000
6 -13.4221 2.00000
7 -12.5634 2.00000
8 -11.5410 2.00000
9 -10.4946 2.00000
10 -9.8555 2.00000
11 -9.4390 2.00000
12 -9.3386 2.00000
13 -8.9399 2.00000
14 -8.5969 2.00000
15 -8.4971 2.00000
16 -8.2048 2.00000
17 -7.8331 2.00000
18 -7.5917 2.00000
19 -7.1178 2.00000
20 -6.9072 2.00000
21 -6.8277 2.00000
22 -6.4311 2.00001
23 -6.3054 2.00051
24 -6.1209 2.02236
25 -5.9074 1.99167
26 0.0578 0.00000
27 0.2292 0.00000
28 0.5873 0.00000
29 0.6640 0.00000
30 0.8368 0.00000
31 0.9725 0.00000
32 1.2261 0.00000
33 1.3413 0.00000
34 1.4815 0.00000
35 1.6761 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2314 2.00000
2 -23.9987 2.00000
3 -23.6444 2.00000
4 -23.3195 2.00000
5 -14.0429 2.00000
6 -13.4216 2.00000
7 -12.5652 2.00000
8 -11.5407 2.00000
9 -10.4908 2.00000
10 -9.8545 2.00000
11 -9.4380 2.00000
12 -9.3429 2.00000
13 -8.9384 2.00000
14 -8.5959 2.00000
15 -8.5005 2.00000
16 -8.2054 2.00000
17 -7.8345 2.00000
18 -7.5897 2.00000
19 -7.1169 2.00000
20 -6.9050 2.00000
21 -6.8229 2.00000
22 -6.4354 2.00001
23 -6.3034 2.00054
24 -6.1199 2.02267
25 -5.9005 1.97442
26 0.0429 0.00000
27 0.2263 0.00000
28 0.5778 0.00000
29 0.6158 0.00000
30 0.9385 0.00000
31 1.1298 0.00000
32 1.1861 0.00000
33 1.3345 0.00000
34 1.5003 0.00000
35 1.6421 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
13.670 -16.749 -0.047 -0.020 0.006 0.060 0.026 -0.008
-16.749 20.551 0.060 0.026 -0.008 -0.076 -0.033 0.010
-0.047 0.060 -10.243 0.013 -0.037 12.652 -0.017 0.049
-0.020 0.026 0.013 -10.243 0.061 -0.017 12.651 -0.082
0.006 -0.008 -0.037 0.061 -10.331 0.049 -0.082 12.770
0.060 -0.076 12.652 -0.017 0.049 -15.546 0.023 -0.066
0.026 -0.033 -0.017 12.651 -0.082 0.023 -15.546 0.110
-0.008 0.010 0.049 -0.082 12.770 -0.066 0.110 -15.705
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.165 0.071 -0.022 0.067 0.029 -0.009
0.570 0.140 0.154 0.066 -0.020 0.031 0.013 -0.004
0.165 0.154 2.274 -0.025 0.073 0.285 -0.017 0.051
0.071 0.066 -0.025 2.287 -0.121 -0.017 0.287 -0.084
-0.022 -0.020 0.073 -0.121 2.448 0.051 -0.085 0.406
0.067 0.031 0.285 -0.017 0.051 0.040 -0.005 0.014
0.029 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.051 -0.084 0.406 0.014 -0.024 0.075
------------------------ 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 -31.27169 1071.06586 -130.25550 -52.44123 -47.62207 -589.64149
Hartree 731.92237 1462.05809 686.11906 -58.81857 -32.83583 -434.92596
E(xc) -204.33765 -203.39035 -204.45308 0.10910 0.02168 -0.25919
Local -1286.51812 -3077.78528 -1151.51021 120.08909 81.52376 1016.42735
n-local 17.29249 16.76499 15.93282 0.43598 -0.55764 -0.24654
augment 7.54164 5.99502 8.21027 -0.66586 -0.03002 0.23333
Kinetic 754.88628 714.70681 765.85233 -8.90060 -1.00933 7.96664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9516230 -3.0518098 -2.5712505 -0.1920871 -0.5094538 -0.4458663
in kB -4.7290235 -4.8895405 -4.1195992 -0.3077577 -0.8162353 -0.7143569
external PRESSURE = -4.5793877 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.189E+03 0.607E+02 0.404E+02 -.209E+03 -.690E+02 -.259E+01 0.194E+02 0.836E+01 0.300E-04 0.261E-04 0.369E-03
-.499E+02 -.422E+02 0.135E+03 0.412E+02 0.382E+02 -.147E+03 0.866E+01 0.403E+01 0.125E+02 0.552E-03 0.279E-03 0.417E-03
0.195E+02 0.539E+02 -.140E+03 -.702E+01 -.559E+02 0.150E+03 -.124E+02 0.196E+01 -.948E+01 -.386E-03 -.281E-03 0.182E-04
0.103E+03 -.144E+03 0.434E+02 -.124E+03 0.137E+03 -.728E+02 0.222E+02 0.737E+01 0.294E+02 -.251E-03 0.272E-03 0.234E-03
0.114E+03 0.135E+03 -.613E+01 -.117E+03 -.138E+03 0.583E+01 0.278E+01 0.217E+01 0.329E+00 -.503E-03 -.410E-03 0.186E-03
-.165E+03 0.624E+02 0.262E+02 0.169E+03 -.630E+02 -.257E+02 -.356E+01 0.633E+00 -.496E+00 0.714E-03 -.409E-03 0.201E-03
0.835E+02 -.377E+02 -.150E+03 -.853E+02 0.394E+02 0.152E+03 0.177E+01 -.192E+01 -.249E+01 -.242E-03 0.563E-03 0.587E-05
-.316E+02 -.145E+03 0.470E+02 0.310E+02 0.148E+03 -.473E+02 0.553E+00 -.355E+01 0.273E+00 -.234E-04 0.884E-03 0.856E-04
0.109E+02 0.424E+02 -.266E+02 -.110E+02 -.450E+02 0.284E+02 0.127E+00 0.259E+01 -.183E+01 -.515E-04 -.371E-04 -.178E-05
0.447E+02 0.140E+02 0.277E+02 -.472E+02 -.139E+02 -.298E+02 0.246E+01 -.145E+00 0.199E+01 -.146E-04 -.421E-04 0.756E-04
-.332E+02 0.256E+02 0.346E+02 0.347E+02 -.271E+02 -.369E+02 -.152E+01 0.152E+01 0.235E+01 0.498E-04 -.539E-04 0.134E-04
-.431E+02 0.167E+01 -.306E+02 0.449E+02 -.119E+01 0.331E+02 -.184E+01 -.464E+00 -.249E+01 0.474E-04 -.267E-04 0.768E-05
0.487E+02 0.985E+00 -.206E+02 -.519E+02 -.144E+01 0.211E+02 0.313E+01 0.445E+00 -.477E+00 0.323E-05 0.166E-04 0.165E-04
-.118E+02 -.155E+02 -.468E+02 0.133E+02 0.164E+02 0.494E+02 -.153E+01 -.835E+00 -.261E+01 -.282E-04 0.405E-04 0.157E-04
0.282E+02 -.258E+02 0.241E+02 -.313E+02 0.266E+02 -.246E+02 0.306E+01 -.806E+00 0.457E+00 0.637E-04 0.778E-04 0.346E-04
-.246E+02 -.252E+02 0.308E+02 0.265E+02 0.265E+02 -.330E+02 -.180E+01 -.121E+01 0.223E+01 -.259E-04 0.676E-04 0.267E-04
-.248E+02 -.287E+02 -.244E+02 0.258E+02 0.297E+02 0.271E+02 -.991E+00 -.103E+01 -.266E+01 -.393E-04 0.545E-04 -.381E-04
-.443E+02 -.861E+02 -.185E+02 0.488E+02 0.918E+02 0.195E+02 -.477E+01 -.624E+01 -.112E+01 -.168E-03 -.152E-03 -.181E-04
-----------------------------------------------------------------------------------------------
-.138E+02 -.240E+02 -.341E+02 -.426E-13 -.284E-13 0.462E-13 0.138E+02 0.240E+02 0.342E+02 -.273E-03 0.870E-03 0.165E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68203 2.36779 4.77057 0.014839 0.036207 -0.009817
5.41141 4.75440 3.74803 0.037892 -0.037370 -0.030726
3.30348 3.75300 6.63091 0.085236 -0.030780 -0.002353
2.79731 6.34021 5.99321 0.370206 0.726458 -0.018453
3.29654 2.43670 5.65097 -0.005353 0.022601 0.022793
5.94861 3.31546 4.31368 0.007838 -0.030057 0.026543
2.66150 5.17389 7.14444 -0.091234 -0.199955 0.224881
5.30390 6.39622 3.79432 0.039977 -0.010470 -0.042590
3.23743 1.21952 6.50245 0.015912 -0.024608 0.000196
2.13615 2.50553 4.72245 -0.024618 -0.003111 -0.029276
6.65979 2.60316 3.21689 -0.040883 0.021802 0.048294
6.82771 3.54179 5.49862 0.009805 0.016820 -0.038787
1.21132 4.96072 7.36972 -0.066844 -0.011181 0.050396
3.39180 5.58044 8.37880 -0.012794 -0.013995 -0.004325
3.89142 6.79108 3.56774 -0.007082 0.060442 -0.060587
6.16912 6.97546 2.72812 0.044638 0.005547 -0.015006
5.77262 6.90967 5.12219 -0.027504 0.007505 -0.011279
3.39873 7.10014 6.15748 -0.350030 -0.535856 -0.109904
-----------------------------------------------------------------------------------
total drift: -0.000220 -0.018409 0.008461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3617588263 eV
energy without entropy= -90.3794823175 energy(sigma->0) = -90.36766666
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.970 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.980 0.004 4.218
4 1.245 2.944 0.010 4.199
5 0.671 0.958 0.308 1.937
6 0.670 0.956 0.307 1.934
7 0.674 0.967 0.306 1.948
8 0.687 0.979 0.205 1.871
9 0.153 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 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.155
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.921
User time (sec): 159.525
System time (sec): 1.396
Elapsed time (sec): 161.060
Maximum memory used (kb): 888916.
Average memory used (kb): N/A
Minor page faults: 161397
Major page faults: 0
Voluntary context switches: 3909