iterations/neb0_image04_iter6_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:43:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.233 0.481- 6 1.62 5 1.64
2 0.561 0.465 0.379- 8 1.68 6 1.68
3 0.332 0.365 0.664- 5 1.62 7 1.71
4 0.316 0.645 0.584- 18 1.05 7 1.85
5 0.331 0.235 0.568- 9 1.48 10 1.48 3 1.62 1 1.64
6 0.603 0.313 0.438- 11 1.48 12 1.49 1 1.62 2 1.68
7 0.273 0.518 0.712- 14 1.45 13 1.47 3 1.71 4 1.85
8 0.514 0.625 0.402- 17 1.47 16 1.50 2 1.68
9 0.328 0.118 0.658- 5 1.48
10 0.215 0.241 0.476- 5 1.48
11 0.669 0.239 0.328- 6 1.48
12 0.693 0.332 0.555- 6 1.49
13 0.127 0.504 0.715- 7 1.47
14 0.344 0.547 0.836- 7 1.45
15 0.363 0.767 0.367-
16 0.569 0.696 0.282- 8 1.50
17 0.580 0.680 0.521- 8 1.47
18 0.322 0.748 0.565- 4 1.05
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)
0.469448280 0.232537600 0.481429240
0.561066060 0.465188120 0.378598210
0.332456250 0.365300660 0.663878380
0.316105690 0.645368870 0.584483020
0.330829490 0.235009080 0.568132430
0.602986050 0.313364530 0.438334210
0.273245690 0.518174490 0.712095670
0.514309340 0.624734420 0.401832970
0.327684310 0.117927250 0.657927540
0.215382780 0.240533020 0.476197590
0.668567860 0.239369020 0.327972280
0.692958760 0.332096140 0.555045110
0.126823550 0.504276720 0.714506360
0.343920370 0.547451050 0.835787380
0.362956370 0.767361060 0.366940090
0.568781390 0.695708440 0.281763130
0.580477900 0.680071790 0.521427800
0.322086000 0.748045680 0.564706590
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)
0.46944828 0.23253760 0.48142924
0.56106606 0.46518812 0.37859821
0.33245625 0.36530066 0.66387838
0.31610569 0.64536887 0.58448302
0.33082949 0.23500908 0.56813243
0.60298605 0.31336453 0.43833421
0.27324569 0.51817449 0.71209567
0.51430934 0.62473442 0.40183297
0.32768431 0.11792725 0.65792754
0.21538278 0.24053302 0.47619759
0.66856786 0.23936902 0.32797228
0.69295876 0.33209614 0.55504511
0.12682355 0.50427672 0.71450636
0.34392037 0.54745105 0.83578738
0.36295637 0.76736106 0.36694009
0.56878139 0.69570844 0.28176313
0.58047790 0.68007179 0.52142780
0.32208600 0.74804568 0.56470659
position of ions in cartesian coordinates (Angst):
4.69448280 2.32537600 4.81429240
5.61066060 4.65188120 3.78598210
3.32456250 3.65300660 6.63878380
3.16105690 6.45368870 5.84483020
3.30829490 2.35009080 5.68132430
6.02986050 3.13364530 4.38334210
2.73245690 5.18174490 7.12095670
5.14309340 6.24734420 4.01832970
3.27684310 1.17927250 6.57927540
2.15382780 2.40533020 4.76197590
6.68567860 2.39369020 3.27972280
6.92958760 3.32096140 5.55045110
1.26823550 5.04276720 7.14506360
3.43920370 5.47451050 8.35787380
3.62956370 7.67361060 3.66940090
5.68781390 6.95708440 2.81763130
5.80477900 6.80071790 5.21427800
3.22086000 7.48045680 5.64706590
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3605974E+03 (-0.1421058E+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 = 871.62490363
-Hartree energ DENC = -2681.71254728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08529373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.03009162
eigenvalues EBANDS = -261.09492713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.59744933 eV
energy without entropy = 360.62754095 energy(sigma->0) = 360.60747987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3546502E+03 (-0.3420550E+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 = 871.62490363
-Hartree energ DENC = -2681.71254728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08529373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00365911
eigenvalues EBANDS = -615.77892210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.94720509 eV
energy without entropy = 5.94354597 energy(sigma->0) = 5.94598538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9802971E+02 (-0.9752649E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2681.71254728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08529373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01254688
eigenvalues EBANDS = -713.81752409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.08250913 eV
energy without entropy = -92.09505601 energy(sigma->0) = -92.08669142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4587771E+01 (-0.4571100E+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 = 871.62490363
-Hartree energ DENC = -2681.71254728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08529373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -718.40434507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67028009 eV
energy without entropy = -96.68187699 energy(sigma->0) = -96.67414573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1000676E+00 (-0.1000221E+00)
number of electron 49.9999959 magnetization
augmentation part 2.6558587 magnetization
Broyden mixing:
rms(total) = 0.21433E+01 rms(broyden)= 0.21421E+01
rms(prec ) = 0.26657E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2681.71254728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08529373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -718.50441212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77034772 eV
energy without entropy = -96.78194404 energy(sigma->0) = -96.77421316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8407720E+01 (-0.3139965E+01)
number of electron 49.9999967 magnetization
augmentation part 2.0510817 magnetization
Broyden mixing:
rms(total) = 0.11123E+01 rms(broyden)= 0.11119E+01
rms(prec ) = 0.12460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2781.08734049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.61614738
PAW double counting = 2960.49421157 -2898.79363374
entropy T*S EENTRO = 0.01159973
eigenvalues EBANDS = -615.86366677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36262749 eV
energy without entropy = -88.37422722 energy(sigma->0) = -88.36649407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7671150E+00 (-0.1600880E+00)
number of electron 49.9999967 magnetization
augmentation part 1.9897792 magnetization
Broyden mixing:
rms(total) = 0.48136E+00 rms(broyden)= 0.48131E+00
rms(prec ) = 0.58993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
1.0634 1.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2799.24506095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.20403203
PAW double counting = 4279.33182377 -4217.64733438
entropy T*S EENTRO = 0.01160089
eigenvalues EBANDS = -598.51062866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.59551247 eV
energy without entropy = -87.60711335 energy(sigma->0) = -87.59937943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3709864E+00 (-0.7011044E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0104556 magnetization
Broyden mixing:
rms(total) = 0.16762E+00 rms(broyden)= 0.16760E+00
rms(prec ) = 0.22842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
2.1432 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2814.58009648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.46119247
PAW double counting = 4946.32601990 -4884.64768950
entropy T*S EENTRO = 0.01160078
eigenvalues EBANDS = -584.05560810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.22452611 eV
energy without entropy = -87.23612689 energy(sigma->0) = -87.22839304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7886859E-01 (-0.1449067E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0046277 magnetization
Broyden mixing:
rms(total) = 0.50288E-01 rms(broyden)= 0.50259E-01
rms(prec ) = 0.90759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
2.2887 1.0226 1.0226 1.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2829.97133919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41421342
PAW double counting = 5169.68502527 -5108.07207870
entropy T*S EENTRO = 0.01160161
eigenvalues EBANDS = -569.47313477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.14565752 eV
energy without entropy = -87.15725913 energy(sigma->0) = -87.14952473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7767430E-02 (-0.2731639E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0010695 magnetization
Broyden mixing:
rms(total) = 0.28770E-01 rms(broyden)= 0.28762E-01
rms(prec ) = 0.58490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
2.2444 1.9043 1.0430 1.0430 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2835.62429446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.65495302
PAW double counting = 5184.01660817 -5122.40594696
entropy T*S EENTRO = 0.01160223
eigenvalues EBANDS = -564.05086692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.13789009 eV
energy without entropy = -87.14949232 energy(sigma->0) = -87.14175750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1069046E-02 (-0.8613441E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0022229 magnetization
Broyden mixing:
rms(total) = 0.15198E-01 rms(broyden)= 0.15192E-01
rms(prec ) = 0.38771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
2.4605 2.1801 0.9749 0.9749 1.0081 1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2838.15322299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.70708747
PAW double counting = 5158.86665379 -5097.24205841
entropy T*S EENTRO = 0.01160239
eigenvalues EBANDS = -561.58907623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.13895914 eV
energy without entropy = -87.15056153 energy(sigma->0) = -87.14282660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.2439545E-02 (-0.2493391E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0022887 magnetization
Broyden mixing:
rms(total) = 0.10310E-01 rms(broyden)= 0.10308E-01
rms(prec ) = 0.26110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
2.6374 2.6374 1.1509 1.1509 1.0392 1.0170 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2840.55060554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76965264
PAW double counting = 5146.97252614 -5085.33813760
entropy T*S EENTRO = 0.01160248
eigenvalues EBANDS = -559.26649162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.14139868 eV
energy without entropy = -87.15300116 energy(sigma->0) = -87.14526617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.4837632E-02 (-0.2615553E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0037823 magnetization
Broyden mixing:
rms(total) = 0.84602E-02 rms(broyden)= 0.84570E-02
rms(prec ) = 0.15329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
3.4225 2.5795 1.9385 0.9140 1.0476 1.0476 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2842.57305203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78945384
PAW double counting = 5131.17017079 -5069.52149376
entropy T*S EENTRO = 0.01160252
eigenvalues EBANDS = -557.28297250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.14623631 eV
energy without entropy = -87.15783883 energy(sigma->0) = -87.15010382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3058060E-02 (-0.1013444E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0019689 magnetization
Broyden mixing:
rms(total) = 0.37776E-02 rms(broyden)= 0.37755E-02
rms(prec ) = 0.76899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
4.3556 2.6414 2.1091 1.0635 1.0635 1.1609 0.9358 1.0066 1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2843.77137655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81632760
PAW double counting = 5138.69447677 -5077.04757805
entropy T*S EENTRO = 0.01160262
eigenvalues EBANDS = -556.11280159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.14929437 eV
energy without entropy = -87.16089699 energy(sigma->0) = -87.15316191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2333072E-02 (-0.6801804E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0017890 magnetization
Broyden mixing:
rms(total) = 0.45624E-02 rms(broyden)= 0.45602E-02
rms(prec ) = 0.65966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
4.9378 2.6172 2.2740 1.3142 1.0219 1.0219 0.9936 0.9936 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2844.12955631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81532923
PAW double counting = 5138.72547840 -5077.07873431
entropy T*S EENTRO = 0.01160266
eigenvalues EBANDS = -555.75580194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15162745 eV
energy without entropy = -87.16323011 energy(sigma->0) = -87.15549500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.1134579E-02 (-0.2973053E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0020645 magnetization
Broyden mixing:
rms(total) = 0.24006E-02 rms(broyden)= 0.23991E-02
rms(prec ) = 0.37268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
5.4352 2.6258 2.3334 1.5061 1.0873 1.0873 0.9057 1.0151 1.0151 0.9888
0.9888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2844.20736039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81284058
PAW double counting = 5138.79649742 -5077.14957301
entropy T*S EENTRO = 0.01160265
eigenvalues EBANDS = -555.67682410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15276203 eV
energy without entropy = -87.16436468 energy(sigma->0) = -87.15662958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.6775248E-03 (-0.1552838E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0021381 magnetization
Broyden mixing:
rms(total) = 0.18184E-02 rms(broyden)= 0.18172E-02
rms(prec ) = 0.27123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
6.5789 2.8582 2.5934 2.1566 1.1778 0.8975 1.0565 1.0565 0.9875 0.9875
0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2844.19619500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80874654
PAW double counting = 5137.45153629 -5075.80393209
entropy T*S EENTRO = 0.01160263
eigenvalues EBANDS = -555.68525274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15343955 eV
energy without entropy = -87.16504218 energy(sigma->0) = -87.15730710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.5049655E-03 (-0.7244069E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0024898 magnetization
Broyden mixing:
rms(total) = 0.14518E-02 rms(broyden)= 0.14513E-02
rms(prec ) = 0.19497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
6.9283 3.2650 2.4670 2.1430 1.4547 0.9221 0.9221 1.0181 1.0181 1.0211
1.0211 0.9683 0.9683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2844.15157576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80413169
PAW double counting = 5136.38808612 -5074.73984023
entropy T*S EENTRO = 0.01160262
eigenvalues EBANDS = -555.72640379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15394452 eV
energy without entropy = -87.16554714 energy(sigma->0) = -87.15781206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1738206E-03 (-0.5146611E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0022692 magnetization
Broyden mixing:
rms(total) = 0.70605E-03 rms(broyden)= 0.70481E-03
rms(prec ) = 0.98299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8180
6.9462 3.3891 2.3510 2.3510 1.4849 0.9927 0.9927 0.9338 0.9930 0.9930
1.0542 1.0542 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2844.17501462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80548020
PAW double counting = 5137.43600556 -5075.78825431
entropy T*S EENTRO = 0.01160264
eigenvalues EBANDS = -555.70399263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15411834 eV
energy without entropy = -87.16572098 energy(sigma->0) = -87.15798588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1012185E-03 (-0.1054524E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0022540 magnetization
Broyden mixing:
rms(total) = 0.38965E-03 rms(broyden)= 0.38943E-03
rms(prec ) = 0.55938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9144
7.4046 4.0598 2.7043 2.1938 2.1938 1.0022 1.0022 1.1020 1.1020 0.9090
1.0561 0.9822 0.9822 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2844.17196418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80539985
PAW double counting = 5137.74790862 -5076.10019193
entropy T*S EENTRO = 0.01160264
eigenvalues EBANDS = -555.70702938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15421956 eV
energy without entropy = -87.16582220 energy(sigma->0) = -87.15808710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.5920434E-04 (-0.1041629E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0021860 magnetization
Broyden mixing:
rms(total) = 0.28218E-03 rms(broyden)= 0.28192E-03
rms(prec ) = 0.37027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
7.6638 4.4273 2.7718 2.2836 2.0796 1.5593 1.0192 1.0192 1.0850 1.0850
0.9201 0.9201 1.0306 1.0306 0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2844.17736261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80604378
PAW double counting = 5137.99442041 -5076.34688061
entropy T*S EENTRO = 0.01160264
eigenvalues EBANDS = -555.70215720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15427876 eV
energy without entropy = -87.16588140 energy(sigma->0) = -87.15814631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1484828E-04 (-0.3021978E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0022039 magnetization
Broyden mixing:
rms(total) = 0.12813E-03 rms(broyden)= 0.12798E-03
rms(prec ) = 0.17535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9102
7.7803 4.6784 2.7459 2.5170 1.8118 1.8118 1.0398 1.0398 1.1372 1.1372
1.0223 1.0223 1.0083 1.0083 0.9159 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2844.16823630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80552957
PAW double counting = 5137.64128165 -5075.99366335
entropy T*S EENTRO = 0.01160264
eigenvalues EBANDS = -555.71086264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15429361 eV
energy without entropy = -87.16589625 energy(sigma->0) = -87.15816115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.4500052E-05 (-0.1280787E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0022039 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.62490363
-Hartree energ DENC = -2844.16455458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80529718
PAW double counting = 5137.50868657 -5075.86103518
entropy T*S EENTRO = 0.01160264
eigenvalues EBANDS = -555.71434957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15429811 eV
energy without entropy = -87.16590075 energy(sigma->0) = -87.15816565
--------------------------------------------------------------------------------------------------------
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 -79.8225 2 -79.7400 3 -79.8770 4 -79.2820 5 -93.1611
6 -93.2440 7 -93.8521 8 -93.2226 9 -39.7910 10 -39.8106
11 -39.8048 12 -39.7818 13 -40.3265 14 -40.4255 15 -38.2337
16 -38.9879 17 -39.7263 18 -42.9073
E-fermi : -4.4097 XC(G=0): -2.6869 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2781 2.00000
2 -23.7141 2.00000
3 -23.3779 2.00000
4 -22.7262 2.00000
5 -14.2099 2.00000
6 -13.4044 2.00000
7 -12.4927 2.00000
8 -11.3189 2.00000
9 -10.4412 2.00000
10 -9.9895 2.00000
11 -9.5358 2.00000
12 -9.3644 2.00000
13 -8.9379 2.00000
14 -8.7452 2.00000
15 -8.5326 2.00000
16 -8.0029 2.00000
17 -7.7687 2.00000
18 -7.4272 2.00000
19 -7.1125 2.00000
20 -6.8567 2.00000
21 -6.7366 2.00000
22 -6.3290 2.00000
23 -6.1547 2.00000
24 -5.8146 2.00000
25 -4.5749 1.99282
26 -1.5657 -0.00000
27 -0.0885 -0.00000
28 0.1276 -0.00000
29 0.2839 -0.00000
30 0.5290 -0.00000
31 0.7561 -0.00000
32 1.2190 0.00000
33 1.3247 0.00000
34 1.4585 0.00000
35 1.4881 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2785 2.00000
2 -23.7146 2.00000
3 -23.3784 2.00000
4 -22.7268 2.00000
5 -14.2101 2.00000
6 -13.4048 2.00000
7 -12.4930 2.00000
8 -11.3193 2.00000
9 -10.4396 2.00000
10 -9.9916 2.00000
11 -9.5368 2.00000
12 -9.3655 2.00000
13 -8.9365 2.00000
14 -8.7456 2.00000
15 -8.5330 2.00000
16 -8.0039 2.00000
17 -7.7701 2.00000
18 -7.4281 2.00000
19 -7.1145 2.00000
20 -6.8582 2.00000
21 -6.7368 2.00000
22 -6.3288 2.00000
23 -6.1537 2.00000
24 -5.8184 2.00000
25 -4.5759 1.99514
26 -1.5621 -0.00000
27 -0.0751 -0.00000
28 0.2083 -0.00000
29 0.4162 -0.00000
30 0.5504 -0.00000
31 0.6898 -0.00000
32 0.9414 0.00000
33 1.2750 0.00000
34 1.4051 0.00000
35 1.4839 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2786 2.00000
2 -23.7145 2.00000
3 -23.3784 2.00000
4 -22.7267 2.00000
5 -14.2091 2.00000
6 -13.4048 2.00000
7 -12.4960 2.00000
8 -11.3207 2.00000
9 -10.4325 2.00000
10 -9.9883 2.00000
11 -9.5362 2.00000
12 -9.3745 2.00000
13 -8.9367 2.00000
14 -8.7484 2.00000
15 -8.5350 2.00000
16 -8.0058 2.00000
17 -7.7701 2.00000
18 -7.4255 2.00000
19 -7.1090 2.00000
20 -6.8544 2.00000
21 -6.7321 2.00000
22 -6.3318 2.00000
23 -6.1528 2.00000
24 -5.8153 2.00000
25 -4.5803 2.00476
26 -1.5451 -0.00000
27 -0.2293 -0.00000
28 0.1177 -0.00000
29 0.3864 -0.00000
30 0.5496 -0.00000
31 0.8365 -0.00000
32 1.1055 0.00000
33 1.2146 0.00000
34 1.3305 0.00000
35 1.5942 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2786 2.00000
2 -23.7145 2.00000
3 -23.3783 2.00000
4 -22.7267 2.00000
5 -14.2102 2.00000
6 -13.4046 2.00000
7 -12.4930 2.00000
8 -11.3195 2.00000
9 -10.4410 2.00000
10 -9.9900 2.00000
11 -9.5370 2.00000
12 -9.3646 2.00000
13 -8.9374 2.00000
14 -8.7465 2.00000
15 -8.5319 2.00000
16 -8.0055 2.00000
17 -7.7690 2.00000
18 -7.4286 2.00000
19 -7.1119 2.00000
20 -6.8578 2.00000
21 -6.7368 2.00000
22 -6.3288 2.00000
23 -6.1557 2.00000
24 -5.8172 2.00000
25 -4.5756 1.99449
26 -1.5663 -0.00000
27 -0.1029 -0.00000
28 0.2034 -0.00000
29 0.4075 -0.00000
30 0.5527 -0.00000
31 0.7482 -0.00000
32 0.9832 0.00000
33 1.2957 0.00000
34 1.3561 0.00000
35 1.4357 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2786 2.00000
2 -23.7144 2.00000
3 -23.3784 2.00000
4 -22.7267 2.00000
5 -14.2091 2.00000
6 -13.4048 2.00000
7 -12.4961 2.00000
8 -11.3204 2.00000
9 -10.4306 2.00000
10 -9.9897 2.00000
11 -9.5368 2.00000
12 -9.3752 2.00000
13 -8.9348 2.00000
14 -8.7486 2.00000
15 -8.5349 2.00000
16 -8.0060 2.00000
17 -7.7707 2.00000
18 -7.4254 2.00000
19 -7.1103 2.00000
20 -6.8550 2.00000
21 -6.7314 2.00000
22 -6.3308 2.00000
23 -6.1513 2.00000
24 -5.8182 2.00000
25 -4.5808 2.00584
26 -1.5430 -0.00000
27 -0.2220 -0.00000
28 0.1968 -0.00000
29 0.5054 -0.00000
30 0.6440 -0.00000
31 0.7848 -0.00000
32 0.9890 0.00000
33 1.1753 0.00000
34 1.3399 0.00000
35 1.4280 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2785 2.00000
2 -23.7145 2.00000
3 -23.3784 2.00000
4 -22.7268 2.00000
5 -14.2091 2.00000
6 -13.4046 2.00000
7 -12.4962 2.00000
8 -11.3207 2.00000
9 -10.4320 2.00000
10 -9.9884 2.00000
11 -9.5369 2.00000
12 -9.3743 2.00000
13 -8.9356 2.00000
14 -8.7492 2.00000
15 -8.5339 2.00000
16 -8.0075 2.00000
17 -7.7697 2.00000
18 -7.4261 2.00000
19 -7.1075 2.00000
20 -6.8547 2.00000
21 -6.7318 2.00000
22 -6.3311 2.00000
23 -6.1529 2.00000
24 -5.8171 2.00000
25 -4.5805 2.00519
26 -1.5461 -0.00000
27 -0.2431 -0.00000
28 0.1833 -0.00000
29 0.5043 -0.00000
30 0.6476 -0.00000
31 0.8467 -0.00000
32 0.8708 -0.00000
33 1.1440 0.00000
34 1.3877 0.00000
35 1.4150 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2785 2.00000
2 -23.7146 2.00000
3 -23.3784 2.00000
4 -22.7267 2.00000
5 -14.2101 2.00000
6 -13.4047 2.00000
7 -12.4930 2.00000
8 -11.3193 2.00000
9 -10.4392 2.00000
10 -9.9916 2.00000
11 -9.5376 2.00000
12 -9.3653 2.00000
13 -8.9356 2.00000
14 -8.7463 2.00000
15 -8.5320 2.00000
16 -8.0056 2.00000
17 -7.7699 2.00000
18 -7.4287 2.00000
19 -7.1131 2.00000
20 -6.8586 2.00000
21 -6.7361 2.00000
22 -6.3278 2.00000
23 -6.1538 2.00000
24 -5.8202 2.00000
25 -4.5763 1.99592
26 -1.5624 -0.00000
27 -0.0827 -0.00000
28 0.2293 -0.00000
29 0.5496 -0.00000
30 0.5837 -0.00000
31 0.7563 -0.00000
32 0.9657 0.00000
33 1.2100 0.00000
34 1.3897 0.00000
35 1.4226 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2781 2.00000
2 -23.7142 2.00000
3 -23.3780 2.00000
4 -22.7263 2.00000
5 -14.2090 2.00000
6 -13.4045 2.00000
7 -12.4959 2.00000
8 -11.3200 2.00000
9 -10.4299 2.00000
10 -9.9896 2.00000
11 -9.5372 2.00000
12 -9.3747 2.00000
13 -8.9334 2.00000
14 -8.7488 2.00000
15 -8.5335 2.00000
16 -8.0074 2.00000
17 -7.7700 2.00000
18 -7.4255 2.00000
19 -7.1085 2.00000
20 -6.8549 2.00000
21 -6.7303 2.00000
22 -6.3294 2.00000
23 -6.1507 2.00000
24 -5.8194 2.00000
25 -4.5808 2.00585
26 -1.5435 -0.00000
27 -0.2255 -0.00000
28 0.2340 -0.00000
29 0.5199 -0.00000
30 0.6946 -0.00000
31 0.8867 -0.00000
32 1.0846 0.00000
33 1.1864 0.00000
34 1.3204 0.00000
35 1.3896 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
13.700 -16.788 -0.041 -0.020 -0.000 0.051 0.026 0.000
-16.788 20.602 0.052 0.026 0.000 -0.065 -0.033 -0.000
-0.041 0.052 -10.270 0.013 -0.038 12.689 -0.017 0.051
-0.020 0.026 0.013 -10.274 0.062 -0.017 12.695 -0.083
-0.000 0.000 -0.038 0.062 -10.377 0.051 -0.083 12.833
0.051 -0.065 12.689 -0.017 0.051 -15.597 0.022 -0.069
0.026 -0.033 -0.017 12.695 -0.083 0.022 -15.605 0.112
0.000 -0.000 0.051 -0.083 12.833 -0.069 0.112 -15.791
total augmentation occupancy for first ion, spin component: 1
3.040 0.589 0.148 0.070 0.002 0.060 0.028 0.001
0.589 0.144 0.131 0.065 -0.001 0.027 0.013 0.000
0.148 0.131 2.277 -0.023 0.077 0.280 -0.017 0.051
0.070 0.065 -0.023 2.306 -0.129 -0.016 0.290 -0.085
0.002 -0.001 0.077 -0.129 2.494 0.051 -0.085 0.426
0.060 0.027 0.280 -0.016 0.051 0.039 -0.005 0.015
0.028 0.013 -0.017 0.290 -0.085 -0.005 0.042 -0.024
0.001 0.000 0.051 -0.085 0.426 0.015 -0.024 0.081
------------------------ 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 -61.86499 1125.85469 -192.36691 -88.79422 -37.98635 -623.90878
Hartree 696.47069 1527.66206 620.04122 -58.06380 -33.50610 -443.85044
E(xc) -202.44028 -201.20806 -202.56673 -0.21641 -0.25365 -0.56180
Local -1221.05719 -3195.84812 -1021.66728 145.77188 69.97563 1052.89289
n-local 15.24967 15.21193 17.49937 0.41014 1.85197 2.23582
augment 7.81810 5.56707 7.82662 0.26275 0.09234 0.48372
Kinetic 753.85069 698.59791 759.45457 5.01831 4.19934 12.76637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4402682 -16.6294726 -4.2460911 4.3886403 4.3731911 0.0577800
in kB -7.1140970 -26.6433640 -6.8029909 7.0313801 7.0066276 0.0925737
external PRESSURE = -13.5201507 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
-----------------------------------------------------------------------------------------------
-.289E+02 0.178E+03 0.631E+02 0.288E+02 -.195E+03 -.714E+02 -.193E+00 0.162E+02 0.834E+01 0.199E-03 -.382E-03 -.727E-04
-.806E+02 -.443E+02 0.140E+03 0.845E+02 0.429E+02 -.156E+03 -.472E+01 0.161E+01 0.171E+02 0.555E-04 0.302E-03 -.286E-04
0.375E+02 0.338E+02 -.147E+03 -.269E+02 -.339E+02 0.160E+03 -.111E+02 0.274E+01 -.119E+02 0.913E-04 0.322E-04 0.230E-04
0.667E+02 -.114E+03 -.645E+01 -.636E+02 0.967E+02 -.747E+01 -.336E+01 0.164E+02 0.152E+02 0.362E-03 0.173E-03 -.110E-03
0.119E+03 0.137E+03 -.349E+01 -.122E+03 -.139E+03 0.409E+01 0.271E+01 0.104E+01 -.814E+00 -.125E-04 -.302E-03 -.344E-04
-.166E+03 0.619E+02 0.271E+02 0.169E+03 -.640E+02 -.262E+02 -.293E+01 0.321E+01 -.136E+01 0.191E-03 -.486E-03 0.854E-04
0.831E+02 -.596E+02 -.120E+03 -.866E+02 0.589E+02 0.127E+03 0.465E+01 0.145E+01 -.956E+01 0.105E-03 0.286E-03 -.306E-04
0.476E+01 -.124E+03 0.452E+02 0.616E+01 0.131E+03 -.468E+02 -.111E+02 -.519E+01 0.366E+00 -.142E-03 0.623E-03 0.419E-04
0.106E+02 0.416E+02 -.286E+02 -.107E+02 -.444E+02 0.307E+02 0.604E-01 0.255E+01 -.201E+01 0.301E-05 -.855E-04 -.928E-05
0.451E+02 0.134E+02 0.275E+02 -.478E+02 -.133E+02 -.297E+02 0.253E+01 -.128E+00 0.202E+01 -.110E-04 -.518E-04 0.801E-05
-.319E+02 0.267E+02 0.349E+02 0.333E+02 -.283E+02 -.373E+02 -.143E+01 0.163E+01 0.242E+01 0.202E-04 -.915E-04 -.554E-04
-.430E+02 0.339E+01 -.305E+02 0.449E+02 -.298E+01 0.330E+02 -.193E+01 -.406E+00 -.250E+01 0.261E-04 -.123E-04 0.297E-04
0.487E+02 -.276E+01 -.146E+02 -.522E+02 0.258E+01 0.147E+02 0.329E+01 0.338E+00 0.973E-03 -.277E-04 0.266E-05 0.237E-04
-.104E+02 -.141E+02 -.468E+02 0.122E+02 0.150E+02 0.501E+02 -.172E+01 -.672E+00 -.289E+01 0.428E-04 0.546E-04 0.354E-04
0.138E+02 -.237E+02 0.225E+02 -.132E+02 0.225E+02 -.223E+02 0.559E+00 -.649E+00 0.318E+00 0.640E-04 0.625E-04 0.808E-05
-.166E+02 -.276E+02 0.347E+02 0.179E+02 0.287E+02 -.372E+02 -.984E+00 -.157E+01 0.242E+01 0.100E-04 0.888E-04 -.293E-04
-.307E+02 -.285E+02 -.230E+02 0.322E+02 0.297E+02 0.259E+02 -.143E+01 -.127E+01 -.256E+01 -.343E-04 0.506E-04 -.162E-04
0.594E+01 -.891E+02 0.939E+01 -.585E+01 0.924E+02 -.100E+02 -.419E+00 -.600E+01 0.143E+01 0.502E-04 -.692E-04 0.165E-04
-----------------------------------------------------------------------------------------------
0.276E+02 -.312E+02 -.160E+02 -.764E-13 0.000E+00 -.320E-13 -.276E+02 0.312E+02 0.160E+02 0.992E-03 0.195E-03 -.115E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69448 2.32538 4.81429 -0.265311 -0.479311 -0.018695
5.61066 4.65188 3.78598 -0.839823 0.163061 0.518399
3.32456 3.65301 6.63878 -0.541261 2.617601 0.880215
3.16106 6.45369 5.84483 -0.268340 -0.844051 1.235959
3.30829 2.35009 5.68132 0.064718 -0.324608 -0.209898
6.02986 3.13365 4.38334 -0.031296 1.109926 -0.432083
2.73246 5.18174 7.12096 1.171434 0.727847 -2.880086
5.14309 6.24734 4.01833 -0.219562 2.096305 -1.190449
3.27684 1.17927 6.57928 -0.011614 -0.248583 0.006158
2.15383 2.40533 4.76198 -0.148473 -0.061184 -0.165558
6.68568 2.39369 3.27972 0.017453 0.029225 -0.032031
6.92959 3.32096 5.55045 0.037486 0.009212 0.056877
1.26824 5.04277 7.14506 -0.220795 0.159599 0.127722
3.43920 5.47451 8.35787 0.104558 0.196121 0.465283
3.62956 7.67361 3.66940 1.105706 -1.875463 0.589803
5.68781 6.95708 2.81763 0.353439 -0.476214 -0.047245
5.80478 6.80072 5.21428 0.020636 -0.134229 0.303056
3.22086 7.48046 5.64707 -0.328954 -2.665253 0.792574
-----------------------------------------------------------------------------------
total drift: -0.000746 0.017562 0.000436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.1542981083 eV
energy without entropy= -87.1659007483 energy(sigma->0) = -87.15816565
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.989 0.005 4.230
2 1.237 2.935 0.004 4.176
3 1.235 2.961 0.004 4.200
4 1.240 2.863 0.005 4.108
5 0.676 0.977 0.324 1.977
6 0.673 0.949 0.299 1.922
7 0.674 0.864 0.217 1.755
8 0.678 0.857 0.175 1.710
9 0.154 0.001 0.000 0.154
10 0.154 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.154
15 0.116 0.000 0.000 0.116
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.127 0.004 0.000 0.131
--------------------------------------------------
tot 9.11 15.41 1.03 25.55
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): 164.695
User time (sec): 163.839
System time (sec): 0.856
Elapsed time (sec): 164.799
Maximum memory used (kb): 891540.
Average memory used (kb): N/A
Minor page faults: 145912
Major page faults: 0
Voluntary context switches: 3898