./iterations/neb0_image05_iter135_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 02:46:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.229 0.486- 5 1.64 6 1.65
2 0.536 0.487 0.442- 6 1.63 8 1.66
3 0.318 0.359 0.663- 7 1.62 5 1.65
4 0.309 0.592 0.531- 18 0.98 7 1.67
5 0.330 0.224 0.570- 10 1.47 9 1.48 1 1.64 3 1.65
6 0.593 0.334 0.450- 12 1.49 11 1.50 2 1.63 1 1.65
7 0.279 0.516 0.677- 13 1.48 14 1.49 3 1.62 4 1.67
8 0.516 0.651 0.430- 17 1.48 16 1.48 15 1.56 2 1.66
9 0.330 0.107 0.661- 5 1.48
10 0.217 0.220 0.476- 5 1.47
11 0.651 0.284 0.322- 6 1.50
12 0.697 0.328 0.557- 6 1.49
13 0.133 0.533 0.700- 7 1.48
14 0.364 0.582 0.781- 7 1.49
15 0.423 0.773 0.458- 8 1.56
16 0.522 0.669 0.283- 8 1.48
17 0.626 0.698 0.517- 8 1.48
18 0.291 0.688 0.524- 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)
0.471443710 0.228534860 0.486183100
0.536346360 0.486894550 0.442256350
0.318271710 0.359041190 0.663301640
0.309260430 0.591561390 0.531016620
0.330437960 0.223794420 0.570131490
0.593262680 0.334073700 0.450428100
0.278983430 0.516069780 0.677352260
0.516350200 0.651171090 0.430227890
0.330329490 0.107169610 0.661150470
0.216995950 0.220434520 0.476107070
0.651155930 0.283536710 0.322154350
0.696829650 0.327690110 0.557395730
0.133360210 0.532920650 0.700430020
0.364387910 0.581691620 0.780887590
0.422822630 0.773010320 0.457809430
0.521933430 0.668897950 0.283187350
0.626495940 0.698107170 0.517363660
0.291418430 0.687918270 0.523674900
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)
0.47144371 0.22853486 0.48618310
0.53634636 0.48689455 0.44225635
0.31827171 0.35904119 0.66330164
0.30926043 0.59156139 0.53101662
0.33043796 0.22379442 0.57013149
0.59326268 0.33407370 0.45042810
0.27898343 0.51606978 0.67735226
0.51635020 0.65117109 0.43022789
0.33032949 0.10716961 0.66115047
0.21699595 0.22043452 0.47610707
0.65115593 0.28353671 0.32215435
0.69682965 0.32769011 0.55739573
0.13336021 0.53292065 0.70043002
0.36438791 0.58169162 0.78088759
0.42282263 0.77301032 0.45780943
0.52193343 0.66889795 0.28318735
0.62649594 0.69810717 0.51736366
0.29141843 0.68791827 0.52367490
position of ions in cartesian coordinates (Angst):
4.71443710 2.28534860 4.86183100
5.36346360 4.86894550 4.42256350
3.18271710 3.59041190 6.63301640
3.09260430 5.91561390 5.31016620
3.30437960 2.23794420 5.70131490
5.93262680 3.34073700 4.50428100
2.78983430 5.16069780 6.77352260
5.16350200 6.51171090 4.30227890
3.30329490 1.07169610 6.61150470
2.16995950 2.20434520 4.76107070
6.51155930 2.83536710 3.22154350
6.96829650 3.27690110 5.57395730
1.33360210 5.32920650 7.00430020
3.64387910 5.81691620 7.80887590
4.22822630 7.73010320 4.57809430
5.21933430 6.68897950 2.83187350
6.26495940 6.98107170 5.17363660
2.91418430 6.87918270 5.23674900
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1351
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 : 640
total energy-change (2. order) : 0.3694156E+03 (-0.1434206E+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 = 1108.07464081
-Hartree energ DENC = -2900.70691418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40201659
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01348614
eigenvalues EBANDS = -271.06548421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.41559087 eV
energy without entropy = 369.42907701 energy(sigma->0) = 369.42008625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3653865E+03 (-0.3524943E+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 = 1108.07464081
-Hartree energ DENC = -2900.70691418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40201659
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00277318
eigenvalues EBANDS = -636.46825925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.02907515 eV
energy without entropy = 4.02630197 energy(sigma->0) = 4.02815075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9835227E+02 (-0.9795692E+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 = 1108.07464081
-Hartree energ DENC = -2900.70691418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40201659
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01209290
eigenvalues EBANDS = -734.82984846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.32319434 eV
energy without entropy = -94.33528724 energy(sigma->0) = -94.32722531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4769872E+01 (-0.4756169E+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 = 1108.07464081
-Hartree energ DENC = -2900.70691418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40201659
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160645
eigenvalues EBANDS = -739.59923428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09306662 eV
energy without entropy = -99.10467307 energy(sigma->0) = -99.09693543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9983500E-01 (-0.9979037E-01)
number of electron 50.0000102 magnetization
augmentation part 2.6714051 magnetization
Broyden mixing:
rms(total) = 0.22128E+01 rms(broyden)= 0.22118E+01
rms(prec ) = 0.27192E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -2900.70691418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40201659
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160497
eigenvalues EBANDS = -739.69906779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19290161 eV
energy without entropy = -99.20450658 energy(sigma->0) = -99.19676993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8500604E+01 (-0.2945113E+01)
number of electron 50.0000087 magnetization
augmentation part 2.1205740 magnetization
Broyden mixing:
rms(total) = 0.11449E+01 rms(broyden)= 0.11446E+01
rms(prec ) = 0.12834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3001.50496888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99907154
PAW double counting = 3086.60139228 -3024.97375456
entropy T*S EENTRO = 0.02328860
eigenvalues EBANDS = -635.54711834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69229735 eV
energy without entropy = -90.71558595 energy(sigma->0) = -90.70006022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8709726E+00 (-0.1800525E+00)
number of electron 50.0000086 magnetization
augmentation part 2.0318492 magnetization
Broyden mixing:
rms(total) = 0.47229E+00 rms(broyden)= 0.47222E+00
rms(prec ) = 0.58127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
1.1330 1.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3028.18487044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11069042
PAW double counting = 4687.63279326 -4626.12768804
entropy T*S EENTRO = 0.02535524
eigenvalues EBANDS = -609.98739722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82132478 eV
energy without entropy = -89.84668001 energy(sigma->0) = -89.82977652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3886424E+00 (-0.5843096E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0529095 magnetization
Broyden mixing:
rms(total) = 0.16344E+00 rms(broyden)= 0.16342E+00
rms(prec ) = 0.22760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
2.1687 1.1036 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3043.32741847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33226831
PAW double counting = 5372.54563044 -5311.04052715
entropy T*S EENTRO = 0.02525598
eigenvalues EBANDS = -595.67768349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43268237 eV
energy without entropy = -89.45793836 energy(sigma->0) = -89.44110103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8810681E-01 (-0.1433486E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0550299 magnetization
Broyden mixing:
rms(total) = 0.44693E-01 rms(broyden)= 0.44661E-01
rms(prec ) = 0.91042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
2.3267 1.1171 1.1171 1.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3059.04585771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30537262
PAW double counting = 5649.85233122 -5588.39736488
entropy T*S EENTRO = 0.02391564
eigenvalues EBANDS = -580.79276447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34457556 eV
energy without entropy = -89.36849120 energy(sigma->0) = -89.35254744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) : 0.9516937E-02 (-0.2689297E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0484310 magnetization
Broyden mixing:
rms(total) = 0.27924E-01 rms(broyden)= 0.27913E-01
rms(prec ) = 0.58901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
2.2608 2.2608 1.1074 1.1074 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3066.28404017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59934248
PAW double counting = 5684.88803636 -5623.44096140
entropy T*S EENTRO = 0.02441688
eigenvalues EBANDS = -573.83164478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33505863 eV
energy without entropy = -89.35947550 energy(sigma->0) = -89.34319758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1633471E-02 (-0.7092101E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0474670 magnetization
Broyden mixing:
rms(total) = 0.15796E-01 rms(broyden)= 0.15786E-01
rms(prec ) = 0.36930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.4414 2.4414 1.1163 1.1163 0.8496 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3069.95505332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66522811
PAW double counting = 5654.78901603 -5593.31768858
entropy T*S EENTRO = 0.02391154
eigenvalues EBANDS = -570.25189789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33669210 eV
energy without entropy = -89.36060364 energy(sigma->0) = -89.34466261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2083539E-02 (-0.1833674E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0497274 magnetization
Broyden mixing:
rms(total) = 0.10469E-01 rms(broyden)= 0.10464E-01
rms(prec ) = 0.26135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
2.8146 2.2764 1.6025 1.1575 1.1575 0.9616 0.6953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3071.54561070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68379984
PAW double counting = 5636.22388452 -5574.73827279
entropy T*S EENTRO = 0.02429713
eigenvalues EBANDS = -568.69666565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33877564 eV
energy without entropy = -89.36307276 energy(sigma->0) = -89.34687468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4338254E-02 (-0.3138018E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0502499 magnetization
Broyden mixing:
rms(total) = 0.96577E-02 rms(broyden)= 0.96497E-02
rms(prec ) = 0.16912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
3.1237 2.6013 1.5572 1.0811 1.0811 1.0359 1.0359 0.6714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3073.91546050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72792546
PAW double counting = 5630.69230740 -5569.19802104
entropy T*S EENTRO = 0.02391554
eigenvalues EBANDS = -566.38357276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34311389 eV
energy without entropy = -89.36702943 energy(sigma->0) = -89.35108574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2884361E-02 (-0.7188489E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0505274 magnetization
Broyden mixing:
rms(total) = 0.57434E-02 rms(broyden)= 0.57419E-02
rms(prec ) = 0.10462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
4.1650 2.5555 2.0819 1.1674 1.1674 1.0667 1.0667 0.9179 0.6612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3074.41629833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71214168
PAW double counting = 5621.89604818 -5560.39934608
entropy T*S EENTRO = 0.02401375
eigenvalues EBANDS = -565.87234946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34599825 eV
energy without entropy = -89.37001200 energy(sigma->0) = -89.35400283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2842283E-02 (-0.1093471E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0488788 magnetization
Broyden mixing:
rms(total) = 0.45576E-02 rms(broyden)= 0.45545E-02
rms(prec ) = 0.71341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6866
5.0383 2.5702 2.2747 1.0281 1.0281 1.1356 1.1356 1.1254 0.8763 0.6539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3075.34898465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73689668
PAW double counting = 5632.08510859 -5570.59242413
entropy T*S EENTRO = 0.02400245
eigenvalues EBANDS = -564.96323149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34884053 eV
energy without entropy = -89.37284299 energy(sigma->0) = -89.35684135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.1328268E-02 (-0.1833110E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0489181 magnetization
Broyden mixing:
rms(total) = 0.25357E-02 rms(broyden)= 0.25348E-02
rms(prec ) = 0.42995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
5.6050 2.5334 2.5334 1.4848 1.0942 1.0942 1.0675 1.0675 1.0887 0.9627
0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3075.46341342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73456458
PAW double counting = 5632.81422804 -5571.32170851
entropy T*S EENTRO = 0.02403214
eigenvalues EBANDS = -564.84766364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35016880 eV
energy without entropy = -89.37420094 energy(sigma->0) = -89.35817952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1700959E-02 (-0.3274634E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0496263 magnetization
Broyden mixing:
rms(total) = 0.19693E-02 rms(broyden)= 0.19677E-02
rms(prec ) = 0.28295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8636
6.7658 3.1495 2.4971 2.1014 1.0055 1.0055 1.1213 1.1213 1.0021 1.0021
0.9353 0.6559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3075.45488225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72696637
PAW double counting = 5631.76547410 -5570.27192977
entropy T*S EENTRO = 0.02401968
eigenvalues EBANDS = -564.85130990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35186976 eV
energy without entropy = -89.37588944 energy(sigma->0) = -89.35987632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4697622E-03 (-0.3563817E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0496239 magnetization
Broyden mixing:
rms(total) = 0.14621E-02 rms(broyden)= 0.14619E-02
rms(prec ) = 0.19717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8796
7.0748 3.2728 2.6375 2.1598 1.0892 1.0892 1.1390 1.1390 1.1333 1.1333
0.9565 0.9565 0.6536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3075.43859979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72417085
PAW double counting = 5631.22373626 -5569.73038950
entropy T*S EENTRO = 0.02402654
eigenvalues EBANDS = -564.86507591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35233952 eV
energy without entropy = -89.37636607 energy(sigma->0) = -89.36034837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2923354E-03 (-0.7326655E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0493743 magnetization
Broyden mixing:
rms(total) = 0.67678E-03 rms(broyden)= 0.67528E-03
rms(prec ) = 0.94260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
7.1271 3.6832 2.5560 2.1881 1.4625 1.0975 1.0975 1.1079 1.1079 1.0077
1.0077 0.9107 0.6534 0.8072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3075.44296065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72453239
PAW double counting = 5632.20869517 -5570.71540107
entropy T*S EENTRO = 0.02402055
eigenvalues EBANDS = -564.86131025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35263186 eV
energy without entropy = -89.37665240 energy(sigma->0) = -89.36063871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6574025E-04 (-0.7473736E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0493736 magnetization
Broyden mixing:
rms(total) = 0.64776E-03 rms(broyden)= 0.64767E-03
rms(prec ) = 0.85737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
7.3102 3.8176 2.4644 2.4644 1.7248 1.0417 1.0417 1.0635 1.0635 1.0766
1.0766 0.6543 0.9872 0.9872 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3075.43037605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72397451
PAW double counting = 5632.01580813 -5570.52239757
entropy T*S EENTRO = 0.02401603
eigenvalues EBANDS = -564.87351465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35269760 eV
energy without entropy = -89.37671363 energy(sigma->0) = -89.36070294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.6021197E-04 (-0.8571385E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0493494 magnetization
Broyden mixing:
rms(total) = 0.44156E-03 rms(broyden)= 0.44138E-03
rms(prec ) = 0.57477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.6031 4.6024 2.6941 2.6941 2.0774 1.0859 1.0859 1.3359 1.0197 1.0197
1.1200 1.1200 0.9277 0.9200 0.9200 0.6540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3075.42327985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72395832
PAW double counting = 5631.79449490 -5570.30109008
entropy T*S EENTRO = 0.02401812
eigenvalues EBANDS = -564.88065122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35275781 eV
energy without entropy = -89.37677593 energy(sigma->0) = -89.36076385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3010976E-04 (-0.6725919E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0493656 magnetization
Broyden mixing:
rms(total) = 0.23926E-03 rms(broyden)= 0.23896E-03
rms(prec ) = 0.31030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
7.7980 4.7424 2.7222 2.7222 2.1944 1.4947 1.0281 1.0281 1.0565 1.0565
1.0946 1.0946 0.9818 0.9818 0.6540 0.9032 0.8374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3075.42156752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72402218
PAW double counting = 5631.65162261 -5570.15823652
entropy T*S EENTRO = 0.02402449
eigenvalues EBANDS = -564.88244516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35278792 eV
energy without entropy = -89.37681241 energy(sigma->0) = -89.36079608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5095692E-05 (-0.2379971E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0493656 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.07464081
-Hartree energ DENC = -3075.42313631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72404413
PAW double counting = 5631.68234285 -5570.18895483
entropy T*S EENTRO = 0.02402336
eigenvalues EBANDS = -564.88090422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35279302 eV
energy without entropy = -89.37681638 energy(sigma->0) = -89.36080080
--------------------------------------------------------------------------------------------------------
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 -79.4934 2 -79.2829 3 -79.9300 4 -80.3470 5 -93.1490
6 -92.8742 7 -93.4117 8 -92.8148 9 -39.7742 10 -39.7554
11 -39.3255 12 -39.2655 13 -39.9324 14 -39.9429 15 -39.2121
16 -39.3552 17 -39.3140 18 -44.2911
E-fermi : -5.4294 XC(G=0): -2.5997 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8047 2.00000
2 -24.1005 2.00000
3 -23.6158 2.00000
4 -23.1231 2.00000
5 -14.2292 2.00000
6 -13.4216 2.00000
7 -12.8964 2.00000
8 -11.6310 2.00000
9 -10.5881 2.00000
10 -10.1175 2.00000
11 -9.6009 2.00000
12 -9.2455 2.00000
13 -9.1427 2.00000
14 -8.6826 2.00000
15 -8.5294 2.00000
16 -8.3019 2.00000
17 -8.0328 2.00000
18 -7.5869 2.00000
19 -7.2198 2.00000
20 -7.1219 2.00000
21 -6.7797 2.00000
22 -6.3069 2.00000
23 -6.1502 2.00000
24 -5.6194 2.03831
25 -5.5792 1.95160
26 -0.1627 -0.00000
27 -0.0477 0.00000
28 0.2802 0.00000
29 0.6300 0.00000
30 0.9509 0.00000
31 1.2042 0.00000
32 1.2689 0.00000
33 1.4849 0.00000
34 1.5379 0.00000
35 1.6809 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8054 2.00000
2 -24.1009 2.00000
3 -23.6163 2.00000
4 -23.1235 2.00000
5 -14.2294 2.00000
6 -13.4219 2.00000
7 -12.8967 2.00000
8 -11.6318 2.00000
9 -10.5871 2.00000
10 -10.1186 2.00000
11 -9.6010 2.00000
12 -9.2473 2.00000
13 -9.1435 2.00000
14 -8.6817 2.00000
15 -8.5300 2.00000
16 -8.3026 2.00000
17 -8.0333 2.00000
18 -7.5873 2.00000
19 -7.2209 2.00000
20 -7.1234 2.00000
21 -6.7800 2.00000
22 -6.3088 2.00000
23 -6.1517 2.00000
24 -5.6206 2.03993
25 -5.5796 1.95290
26 -0.1736 -0.00000
27 0.0954 0.00000
28 0.3729 0.00000
29 0.6521 0.00000
30 0.7698 0.00000
31 1.0222 0.00000
32 1.2036 0.00000
33 1.3419 0.00000
34 1.5536 0.00000
35 1.7482 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8053 2.00000
2 -24.1010 2.00000
3 -23.6163 2.00000
4 -23.1234 2.00000
5 -14.2283 2.00000
6 -13.4217 2.00000
7 -12.9001 2.00000
8 -11.6312 2.00000
9 -10.5810 2.00000
10 -10.1165 2.00000
11 -9.6058 2.00000
12 -9.2575 2.00000
13 -9.1419 2.00000
14 -8.6819 2.00000
15 -8.5294 2.00000
16 -8.3003 2.00000
17 -8.0350 2.00000
18 -7.5865 2.00000
19 -7.2166 2.00000
20 -7.1134 2.00000
21 -6.7774 2.00000
22 -6.3071 2.00000
23 -6.1579 2.00000
24 -5.6246 2.04489
25 -5.5820 1.96002
26 -0.1078 -0.00000
27 -0.0045 0.00000
28 0.2813 0.00000
29 0.6588 0.00000
30 0.8936 0.00000
31 1.0046 0.00000
32 1.2139 0.00000
33 1.3818 0.00000
34 1.6340 0.00000
35 1.7594 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8053 2.00000
2 -24.1009 2.00000
3 -23.6163 2.00000
4 -23.1235 2.00000
5 -14.2294 2.00000
6 -13.4219 2.00000
7 -12.8966 2.00000
8 -11.6317 2.00000
9 -10.5880 2.00000
10 -10.1181 2.00000
11 -9.6015 2.00000
12 -9.2459 2.00000
13 -9.1437 2.00000
14 -8.6830 2.00000
15 -8.5298 2.00000
16 -8.3019 2.00000
17 -8.0338 2.00000
18 -7.5880 2.00000
19 -7.2212 2.00000
20 -7.1210 2.00000
21 -6.7804 2.00000
22 -6.3080 2.00000
23 -6.1503 2.00000
24 -5.6204 2.03960
25 -5.5806 1.95582
26 -0.1638 -0.00000
27 0.0101 0.00000
28 0.3422 0.00000
29 0.6159 0.00000
30 0.7497 0.00000
31 1.2546 0.00000
32 1.3331 0.00000
33 1.4441 0.00000
34 1.4788 0.00000
35 1.6835 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8053 2.00000
2 -24.1010 2.00000
3 -23.6163 2.00000
4 -23.1234 2.00000
5 -14.2283 2.00000
6 -13.4218 2.00000
7 -12.9002 2.00000
8 -11.6314 2.00000
9 -10.5797 2.00000
10 -10.1170 2.00000
11 -9.6054 2.00000
12 -9.2590 2.00000
13 -9.1422 2.00000
14 -8.6804 2.00000
15 -8.5296 2.00000
16 -8.3003 2.00000
17 -8.0348 2.00000
18 -7.5862 2.00000
19 -7.2165 2.00000
20 -7.1143 2.00000
21 -6.7772 2.00000
22 -6.3079 2.00000
23 -6.1589 2.00000
24 -5.6238 2.04399
25 -5.5831 1.96298
26 -0.1162 -0.00000
27 0.1391 0.00000
28 0.3623 0.00000
29 0.5939 0.00000
30 0.8699 0.00000
31 1.0206 0.00000
32 1.1514 0.00000
33 1.2866 0.00000
34 1.4262 0.00000
35 1.6814 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8053 2.00000
2 -24.1010 2.00000
3 -23.6162 2.00000
4 -23.1235 2.00000
5 -14.2283 2.00000
6 -13.4217 2.00000
7 -12.9001 2.00000
8 -11.6313 2.00000
9 -10.5806 2.00000
10 -10.1166 2.00000
11 -9.6060 2.00000
12 -9.2576 2.00000
13 -9.1423 2.00000
14 -8.6816 2.00000
15 -8.5296 2.00000
16 -8.2998 2.00000
17 -8.0353 2.00000
18 -7.5866 2.00000
19 -7.2169 2.00000
20 -7.1120 2.00000
21 -6.7775 2.00000
22 -6.3075 2.00000
23 -6.1575 2.00000
24 -5.6246 2.04491
25 -5.5829 1.96258
26 -0.1294 -0.00000
27 0.0209 0.00000
28 0.3541 0.00000
29 0.6914 0.00000
30 0.8738 0.00000
31 1.0084 0.00000
32 1.3310 0.00000
33 1.3781 0.00000
34 1.4749 0.00000
35 1.6194 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8053 2.00000
2 -24.1009 2.00000
3 -23.6163 2.00000
4 -23.1234 2.00000
5 -14.2294 2.00000
6 -13.4219 2.00000
7 -12.8967 2.00000
8 -11.6318 2.00000
9 -10.5867 2.00000
10 -10.1186 2.00000
11 -9.6011 2.00000
12 -9.2474 2.00000
13 -9.1440 2.00000
14 -8.6815 2.00000
15 -8.5299 2.00000
16 -8.3018 2.00000
17 -8.0337 2.00000
18 -7.5875 2.00000
19 -7.2211 2.00000
20 -7.1221 2.00000
21 -6.7803 2.00000
22 -6.3091 2.00000
23 -6.1511 2.00000
24 -5.6207 2.03995
25 -5.5802 1.95481
26 -0.1962 -0.00000
27 0.1262 0.00000
28 0.4780 0.00000
29 0.6234 0.00000
30 0.8538 0.00000
31 0.9927 0.00000
32 1.2416 0.00000
33 1.3661 0.00000
34 1.4235 0.00000
35 1.5923 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8048 2.00000
2 -24.1005 2.00000
3 -23.6159 2.00000
4 -23.1231 2.00000
5 -14.2281 2.00000
6 -13.4215 2.00000
7 -12.8999 2.00000
8 -11.6310 2.00000
9 -10.5791 2.00000
10 -10.1167 2.00000
11 -9.6053 2.00000
12 -9.2588 2.00000
13 -9.1423 2.00000
14 -8.6798 2.00000
15 -8.5292 2.00000
16 -8.2993 2.00000
17 -8.0347 2.00000
18 -7.5857 2.00000
19 -7.2162 2.00000
20 -7.1125 2.00000
21 -6.7767 2.00000
22 -6.3080 2.00000
23 -6.1578 2.00000
24 -5.6233 2.04330
25 -5.5835 1.96437
26 -0.1501 -0.00000
27 0.1552 0.00000
28 0.4006 0.00000
29 0.6435 0.00000
30 0.9522 0.00000
31 1.1026 0.00000
32 1.1831 0.00000
33 1.3509 0.00000
34 1.4576 0.00000
35 1.5407 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
13.647 -16.720 -0.046 -0.024 0.011 0.058 0.030 -0.014
-16.720 20.513 0.058 0.031 -0.015 -0.074 -0.039 0.018
-0.046 0.058 -10.221 0.014 -0.046 12.621 -0.018 0.061
-0.024 0.031 0.014 -10.207 0.056 -0.018 12.602 -0.074
0.011 -0.015 -0.046 0.056 -10.300 0.061 -0.074 12.726
0.058 -0.074 12.621 -0.018 0.061 -15.502 0.025 -0.082
0.030 -0.039 -0.018 12.602 -0.074 0.025 -15.476 0.100
-0.014 0.018 0.061 -0.074 12.726 -0.082 0.100 -15.643
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.162 0.082 -0.039 0.065 0.033 -0.016
0.569 0.140 0.150 0.078 -0.038 0.030 0.015 -0.007
0.162 0.150 2.284 -0.027 0.086 0.295 -0.019 0.062
0.082 0.078 -0.027 2.281 -0.107 -0.019 0.280 -0.076
-0.039 -0.038 0.086 -0.107 2.444 0.062 -0.076 0.403
0.065 0.030 0.295 -0.019 0.062 0.043 -0.006 0.018
0.033 0.015 -0.019 0.280 -0.076 -0.006 0.040 -0.021
-0.016 -0.007 0.062 -0.076 0.403 0.018 -0.021 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 152.31200 1344.88609 -389.12557 -88.36245 -107.28616 -624.13526
Hartree 908.73974 1690.60006 476.08914 -51.80612 -75.86939 -441.84031
E(xc) -204.37312 -203.32645 -204.71044 -0.01775 -0.14215 -0.55582
Local -1651.76946 -3572.56471 -683.65966 134.53108 178.79831 1050.92215
n-local 13.90215 16.54441 15.02405 -2.17456 0.96452 2.75009
augment 8.23045 5.54392 8.32536 0.68530 0.05947 0.30275
Kinetic 763.67093 706.85860 768.95665 8.29204 2.69279 11.71919
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7542428 -3.9250178 -1.5674047 1.1475411 -0.7826164 -0.8372115
in kB -2.8106080 -6.2885745 -2.5112603 1.8385644 -1.2538902 -1.3413614
external PRESSURE = -3.8701476 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
-----------------------------------------------------------------------------------------------
-.538E+02 0.198E+03 0.752E+02 0.585E+02 -.217E+03 -.851E+02 -.489E+01 0.187E+02 0.100E+02 0.341E-03 -.174E-02 -.831E-03
-.105E+03 -.463E+02 0.869E+02 0.991E+02 0.464E+02 -.869E+02 0.576E+01 -.467E+00 -.151E-01 0.124E-03 0.447E-03 -.277E-03
0.688E+02 0.706E+02 -.182E+03 -.628E+02 -.773E+02 0.197E+03 -.608E+01 0.677E+01 -.149E+02 -.279E-03 -.137E-03 0.162E-03
0.120E+03 -.102E+03 0.664E+02 -.111E+03 0.800E+02 -.891E+02 -.898E+01 0.225E+02 0.225E+02 -.165E-04 0.456E-03 0.124E-03
0.111E+03 0.152E+03 -.112E+02 -.113E+03 -.154E+03 0.104E+02 0.249E+01 0.246E+01 0.720E+00 0.883E-03 -.790E-03 -.944E-03
-.172E+03 0.623E+02 0.520E+02 0.176E+03 -.635E+02 -.520E+02 -.384E+01 0.123E+01 -.556E-01 -.487E-03 -.151E-02 0.117E-04
0.918E+02 -.792E+02 -.154E+03 -.937E+02 0.811E+02 0.156E+03 0.180E+01 -.175E+01 -.215E+01 -.223E-03 0.814E-03 0.107E-03
-.483E+02 -.150E+03 0.558E+02 0.553E+02 0.156E+03 -.595E+02 -.692E+01 -.571E+01 0.362E+01 -.107E-03 0.136E-02 -.116E-03
0.920E+01 0.420E+02 -.295E+02 -.916E+01 -.446E+02 0.316E+02 -.787E-02 0.255E+01 -.200E+01 0.371E-04 -.136E-03 -.359E-04
0.445E+02 0.184E+02 0.285E+02 -.472E+02 -.185E+02 -.307E+02 0.250E+01 0.688E-01 0.209E+01 -.465E-05 -.691E-04 -.908E-04
-.306E+02 0.192E+02 0.422E+02 0.317E+02 -.200E+02 -.448E+02 -.122E+01 0.111E+01 0.266E+01 0.269E-04 -.165E-03 -.858E-04
-.463E+02 0.924E+01 -.267E+02 0.484E+02 -.937E+01 0.290E+02 -.219E+01 0.133E+00 -.224E+01 0.763E-04 -.915E-04 0.328E-04
0.493E+02 -.112E+02 -.211E+02 -.526E+02 0.115E+02 0.218E+02 0.315E+01 -.358E+00 -.452E+00 -.655E-04 0.354E-04 0.536E-04
-.142E+02 -.251E+02 -.470E+02 0.159E+02 0.263E+02 0.492E+02 -.182E+01 -.140E+01 -.218E+01 0.137E-04 0.110E-03 0.759E-04
0.571E+01 -.441E+02 0.729E+01 -.689E+01 0.458E+02 -.703E+01 0.124E+01 -.216E+01 -.325E+00 0.101E-03 0.914E-04 -.402E-04
-.753E+01 -.200E+02 0.473E+02 0.783E+01 0.205E+02 -.507E+02 -.701E-01 -.366E+00 0.310E+01 0.260E-04 0.194E-03 -.725E-05
-.384E+02 -.286E+02 -.182E+02 0.410E+02 0.297E+02 0.200E+02 -.229E+01 -.989E+00 -.187E+01 -.833E-04 0.165E-03 -.755E-04
0.359E+02 -.998E+02 0.921E+01 -.374E+02 0.107E+03 -.998E+01 0.133E+01 -.781E+01 0.855E+00 0.109E-03 0.188E-04 -.851E-05
-----------------------------------------------------------------------------------------------
0.200E+02 -.346E+02 -.194E+02 -.426E-13 -.995E-13 0.124E-13 -.200E+02 0.346E+02 0.194E+02 0.471E-03 -.941E-03 -.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71444 2.28535 4.86183 -0.206036 -0.025798 0.113151
5.36346 4.86895 4.42256 -0.201693 -0.325729 -0.022545
3.18272 3.59041 6.63302 -0.053855 0.127501 0.173732
3.09260 5.91561 5.31017 -0.144023 0.129850 -0.137187
3.30438 2.23794 5.70131 0.368246 0.116465 -0.073853
5.93263 3.34074 4.50428 0.145096 0.010120 -0.012288
2.78983 5.16070 6.77352 -0.090171 0.119895 0.091775
5.16350 6.51171 4.30228 0.134513 0.366651 -0.079511
3.30329 1.07170 6.61150 0.026116 -0.100488 0.052346
2.16996 2.20435 4.76107 -0.198999 -0.046707 -0.179222
6.51156 2.83537 3.22154 -0.108071 0.245302 0.013999
6.96830 3.27690 5.57396 -0.036477 0.006402 0.045539
1.33360 5.32921 7.00430 -0.073653 -0.045164 0.220189
3.64388 5.81692 7.80888 -0.109805 -0.163574 0.032253
4.22823 7.73010 4.57809 0.067999 -0.397675 -0.055459
5.21933 6.68898 2.83187 0.236657 0.105720 -0.222934
6.26496 6.98107 5.17364 0.341001 0.155571 -0.044295
2.91418 6.87918 5.23675 -0.096845 -0.278340 0.084309
-----------------------------------------------------------------------------------
total drift: -0.003843 0.030065 -0.006765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3527930158 eV
energy without entropy= -89.3768163762 energy(sigma->0) = -89.36080080
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.212
2 1.230 2.985 0.004 4.219
3 1.233 2.984 0.005 4.222
4 1.250 2.946 0.010 4.205
5 0.674 0.961 0.307 1.942
6 0.667 0.951 0.309 1.927
7 0.676 0.962 0.298 1.936
8 0.671 0.925 0.218 1.814
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.155
11 0.152 0.001 0.000 0.152
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.149 0.001 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 9.16 15.69 1.16 26.01
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.426
User time (sec): 160.570
System time (sec): 0.856
Elapsed time (sec): 161.670
Maximum memory used (kb): 892932.
Average memory used (kb): N/A
Minor page faults: 137400
Major page faults: 0
Voluntary context switches: 4230