iterations/neb0_image02_iter82_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:18:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.477- 5 1.64 6 1.64
2 0.541 0.476 0.375- 6 1.64 8 1.65
3 0.330 0.375 0.663- 5 1.64 7 1.64
4 0.280 0.635 0.599- 18 0.96 7 1.66
5 0.330 0.244 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.595 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.531 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.324 0.122 0.650- 5 1.49
10 0.214 0.250 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.339 0.558 0.838- 7 1.49
15 0.390 0.680 0.356- 8 1.48
16 0.617 0.697 0.272- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.709 0.616- 4 0.96
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)
0.468237610 0.236987550 0.477342080
0.540704920 0.475598260 0.374828630
0.330326170 0.375136680 0.663495580
0.280181840 0.635181940 0.599067130
0.329631950 0.243562320 0.565448950
0.594631700 0.331655900 0.431380060
0.265811160 0.517155670 0.714795500
0.530605830 0.639807000 0.379096690
0.323944960 0.121683070 0.650454020
0.213647090 0.250191300 0.472403670
0.665782060 0.260365310 0.321813520
0.682833900 0.354090790 0.549636630
0.120905060 0.495885860 0.737046330
0.338860460 0.558355310 0.837695870
0.389768980 0.679745350 0.356497310
0.617489020 0.697483300 0.272342710
0.577328660 0.690948280 0.512163210
0.339394730 0.708684070 0.615550090
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)
0.46823761 0.23698755 0.47734208
0.54070492 0.47559826 0.37482863
0.33032617 0.37513668 0.66349558
0.28018184 0.63518194 0.59906713
0.32963195 0.24356232 0.56544895
0.59463170 0.33165590 0.43138006
0.26581116 0.51715567 0.71479550
0.53060583 0.63980700 0.37909669
0.32394496 0.12168307 0.65045402
0.21364709 0.25019130 0.47240367
0.66578206 0.26036531 0.32181352
0.68283390 0.35409079 0.54963663
0.12090506 0.49588586 0.73704633
0.33886046 0.55835531 0.83769587
0.38976898 0.67974535 0.35649731
0.61748902 0.69748330 0.27234271
0.57732866 0.69094828 0.51216321
0.33939473 0.70868407 0.61555009
position of ions in cartesian coordinates (Angst):
4.68237610 2.36987550 4.77342080
5.40704920 4.75598260 3.74828630
3.30326170 3.75136680 6.63495580
2.80181840 6.35181940 5.99067130
3.29631950 2.43562320 5.65448950
5.94631700 3.31655900 4.31380060
2.65811160 5.17155670 7.14795500
5.30605830 6.39807000 3.79096690
3.23944960 1.21683070 6.50454020
2.13647090 2.50191300 4.72403670
6.65782060 2.60365310 3.21813520
6.82833900 3.54090790 5.49636630
1.20905060 4.95885860 7.37046330
3.38860460 5.58355310 8.37695870
3.89768980 6.79745350 3.56497310
6.17489020 6.97483300 2.72342710
5.77328660 6.90948280 5.12163210
3.39394730 7.08684070 6.15550090
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3653191E+03 (-0.1433054E+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 = 908.64226342
-Hartree energ DENC = -2702.41526354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93331822
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00250338
eigenvalues EBANDS = -273.56348726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.31914545 eV
energy without entropy = 365.32164883 energy(sigma->0) = 365.31997991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3611871E+03 (-0.3464537E+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 = 908.64226342
-Hartree energ DENC = -2702.41526354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93331822
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00491615
eigenvalues EBANDS = -634.75796248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.13208977 eV
energy without entropy = 4.12717362 energy(sigma->0) = 4.13045105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9984724E+02 (-0.9951737E+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 = 908.64226342
-Hartree energ DENC = -2702.41526354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93331822
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01784133
eigenvalues EBANDS = -734.61812771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71515028 eV
energy without entropy = -95.73299161 energy(sigma->0) = -95.72109739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4479963E+01 (-0.4469323E+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 = 908.64226342
-Hartree energ DENC = -2702.41526354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93331822
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02384257
eigenvalues EBANDS = -739.10409172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19511305 eV
energy without entropy = -100.21895562 energy(sigma->0) = -100.20306057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8671573E-01 (-0.8667140E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6750341 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22230E+01
rms(prec ) = 0.27350E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2702.41526354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93331822
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02341369
eigenvalues EBANDS = -739.19037857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28182878 eV
energy without entropy = -100.30524247 energy(sigma->0) = -100.28963334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8626041E+01 (-0.3102956E+01)
number of electron 49.9999986 magnetization
augmentation part 2.1134251 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2805.57310270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68505016
PAW double counting = 3105.20996066 -3043.62722616
entropy T*S EENTRO = 0.01987258
eigenvalues EBANDS = -632.64775668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65578751 eV
energy without entropy = -91.67566009 energy(sigma->0) = -91.66241170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8232774E+00 (-0.1837032E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0250712 magnetization
Broyden mixing:
rms(total) = 0.48358E+00 rms(broyden)= 0.48351E+00
rms(prec ) = 0.59134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
1.1422 1.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2832.05664904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78246987
PAW double counting = 4735.67414953 -4674.20897328
entropy T*S EENTRO = 0.01862904
eigenvalues EBANDS = -607.31955080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83251006 eV
energy without entropy = -90.85113910 energy(sigma->0) = -90.83871974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3880457E+00 (-0.5589034E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0483285 magnetization
Broyden mixing:
rms(total) = 0.16908E+00 rms(broyden)= 0.16907E+00
rms(prec ) = 0.23166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2024 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2847.14250914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01540698
PAW double counting = 5441.72074317 -5380.25830868
entropy T*S EENTRO = 0.01767324
eigenvalues EBANDS = -593.07488458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44446438 eV
energy without entropy = -90.46213762 energy(sigma->0) = -90.45035546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9093471E-01 (-0.1394052E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0518024 magnetization
Broyden mixing:
rms(total) = 0.43257E-01 rms(broyden)= 0.43235E-01
rms(prec ) = 0.87294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.3764 1.1076 1.1076 1.4836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2863.48995810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05834618
PAW double counting = 5750.07356118 -5688.66781748
entropy T*S EENTRO = 0.01743115
eigenvalues EBANDS = -577.62250721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35352968 eV
energy without entropy = -90.37096082 energy(sigma->0) = -90.35934006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6463828E-02 (-0.4873349E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0407154 magnetization
Broyden mixing:
rms(total) = 0.32543E-01 rms(broyden)= 0.32529E-01
rms(prec ) = 0.55356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
2.2970 2.2970 0.9117 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2872.58384422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43605582
PAW double counting = 5784.84725599 -5723.45606215
entropy T*S EENTRO = 0.01698168
eigenvalues EBANDS = -568.88486758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34706585 eV
energy without entropy = -90.36404753 energy(sigma->0) = -90.35272641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3742428E-02 (-0.7530755E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0432116 magnetization
Broyden mixing:
rms(total) = 0.14270E-01 rms(broyden)= 0.14268E-01
rms(prec ) = 0.32984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
2.6984 1.9302 1.0230 1.2078 1.2360 1.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2873.67688185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38519720
PAW double counting = 5730.73663386 -5669.31148053
entropy T*S EENTRO = 0.01691023
eigenvalues EBANDS = -567.77860181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35080828 eV
energy without entropy = -90.36771851 energy(sigma->0) = -90.35644502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3453830E-02 (-0.7274883E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0474635 magnetization
Broyden mixing:
rms(total) = 0.13376E-01 rms(broyden)= 0.13366E-01
rms(prec ) = 0.23653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.6906 2.5911 0.9532 1.1391 1.1391 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2876.16281939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45663938
PAW double counting = 5729.51926944 -5668.08090247
entropy T*S EENTRO = 0.01694545
eigenvalues EBANDS = -565.38080914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35426211 eV
energy without entropy = -90.37120756 energy(sigma->0) = -90.35991059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2602762E-02 (-0.1531813E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0463428 magnetization
Broyden mixing:
rms(total) = 0.78904E-02 rms(broyden)= 0.78892E-02
rms(prec ) = 0.15223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
3.4308 2.5030 2.1566 0.9338 1.0937 1.0937 1.0788 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2876.95697770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43870168
PAW double counting = 5710.42014436 -5648.97842224
entropy T*S EENTRO = 0.01679684
eigenvalues EBANDS = -564.57452243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35686487 eV
energy without entropy = -90.37366171 energy(sigma->0) = -90.36246381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3151043E-02 (-0.1426070E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0448808 magnetization
Broyden mixing:
rms(total) = 0.58392E-02 rms(broyden)= 0.58362E-02
rms(prec ) = 0.93236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
4.3871 2.4318 2.4318 1.1423 1.1423 1.0552 0.8783 0.9916 0.9916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2878.51007389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47863373
PAW double counting = 5722.65187176 -5661.21080928
entropy T*S EENTRO = 0.01666386
eigenvalues EBANDS = -563.06371670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36001591 eV
energy without entropy = -90.37667977 energy(sigma->0) = -90.36557053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2312741E-02 (-0.3865588E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0439269 magnetization
Broyden mixing:
rms(total) = 0.44982E-02 rms(broyden)= 0.44970E-02
rms(prec ) = 0.66373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7923
5.2775 2.6988 2.2772 1.5043 1.0691 1.0691 1.0908 1.0908 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2879.02728119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49149800
PAW double counting = 5727.11310921 -5665.67512475
entropy T*S EENTRO = 0.01667364
eigenvalues EBANDS = -562.55861818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36232865 eV
energy without entropy = -90.37900229 energy(sigma->0) = -90.36788653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1446873E-02 (-0.7119910E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0458284 magnetization
Broyden mixing:
rms(total) = 0.33689E-02 rms(broyden)= 0.33649E-02
rms(prec ) = 0.47245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
5.9520 2.9929 2.6271 1.8664 1.0359 1.0359 1.1513 1.1513 1.2001 0.9016
0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2878.90932286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47386679
PAW double counting = 5720.22872872 -5658.78637040
entropy T*S EENTRO = 0.01670027
eigenvalues EBANDS = -562.66479266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36377553 eV
energy without entropy = -90.38047580 energy(sigma->0) = -90.36934228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.8801180E-03 (-0.1705704E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0457932 magnetization
Broyden mixing:
rms(total) = 0.20253E-02 rms(broyden)= 0.20248E-02
rms(prec ) = 0.25704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8630
6.4266 3.0751 2.5192 2.0732 1.0305 1.0305 1.1391 1.1391 1.1494 0.9370
0.9370 0.8999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2878.99997442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47504730
PAW double counting = 5723.05654082 -5661.61484410
entropy T*S EENTRO = 0.01665376
eigenvalues EBANDS = -562.57549362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36465564 eV
energy without entropy = -90.38130941 energy(sigma->0) = -90.37020690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1553100E-03 (-0.4784649E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0455526 magnetization
Broyden mixing:
rms(total) = 0.98547E-03 rms(broyden)= 0.98487E-03
rms(prec ) = 0.13391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8913
6.6774 3.2119 2.4451 2.4451 1.5030 1.0333 1.0333 1.1470 1.1470 1.0714
1.0714 0.9008 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2878.97876270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47386810
PAW double counting = 5723.28265363 -5661.84100067
entropy T*S EENTRO = 0.01665350
eigenvalues EBANDS = -562.59563743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36481095 eV
energy without entropy = -90.38146445 energy(sigma->0) = -90.37036212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.1926246E-03 (-0.3267898E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0452610 magnetization
Broyden mixing:
rms(total) = 0.37882E-03 rms(broyden)= 0.37796E-03
rms(prec ) = 0.57681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
7.3640 4.0898 2.6551 2.2776 1.7058 1.0248 1.0248 1.1116 1.1116 1.0741
1.0741 0.9574 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2878.97813466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47411167
PAW double counting = 5724.44574764 -5663.00435478
entropy T*S EENTRO = 0.01664382
eigenvalues EBANDS = -562.59643189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36500358 eV
energy without entropy = -90.38164740 energy(sigma->0) = -90.37055152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4329177E-04 (-0.3726678E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0452125 magnetization
Broyden mixing:
rms(total) = 0.46796E-03 rms(broyden)= 0.46788E-03
rms(prec ) = 0.60620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9539
7.5101 4.1001 2.6122 2.1526 2.1526 1.2481 1.2481 1.0607 1.0607 1.1961
1.1961 0.9907 0.9376 0.9376 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2878.97705964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47419152
PAW double counting = 5724.69023147 -5663.24892542
entropy T*S EENTRO = 0.01664366
eigenvalues EBANDS = -562.59754307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36504687 eV
energy without entropy = -90.38169053 energy(sigma->0) = -90.37059476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4744308E-04 (-0.6417915E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0451984 magnetization
Broyden mixing:
rms(total) = 0.34305E-03 rms(broyden)= 0.34294E-03
rms(prec ) = 0.44000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0040
7.7994 4.6888 2.7801 2.7801 2.1425 1.6485 1.0426 1.0426 1.1466 1.1466
1.1099 1.1099 0.9189 0.9189 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2878.97200989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47427124
PAW double counting = 5724.02575908 -5662.58452345
entropy T*S EENTRO = 0.01664909
eigenvalues EBANDS = -562.60265500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36509431 eV
energy without entropy = -90.38174340 energy(sigma->0) = -90.37064401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1322308E-04 (-0.3845934E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0452765 magnetization
Broyden mixing:
rms(total) = 0.22688E-03 rms(broyden)= 0.22677E-03
rms(prec ) = 0.28352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
7.8082 4.7253 2.8198 2.8198 2.1234 1.8093 1.0698 1.0698 1.0814 1.0814
1.0993 1.0993 0.9435 0.9435 0.9022 0.9022 0.7314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2878.95590183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47340216
PAW double counting = 5723.56094854 -5662.11952951
entropy T*S EENTRO = 0.01665008
eigenvalues EBANDS = -562.61809160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36510754 eV
energy without entropy = -90.38175762 energy(sigma->0) = -90.37065756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1336186E-05 (-0.1692389E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0452765 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.64226342
-Hartree energ DENC = -2878.95459318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47327640
PAW double counting = 5723.54124879 -5662.09980427
entropy T*S EENTRO = 0.01664859
eigenvalues EBANDS = -562.61929982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36510887 eV
energy without entropy = -90.38175746 energy(sigma->0) = -90.37065840
--------------------------------------------------------------------------------------------------------
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 -79.6383 2 -79.6357 3 -79.6930 4 -79.6637 5 -93.1178
6 -93.0700 7 -93.0317 8 -92.6956 9 -39.6749 10 -39.6390
11 -39.6161 12 -39.5788 13 -39.6171 14 -39.7125 15 -39.6177
16 -39.6067 17 -39.7168 18 -44.1651
E-fermi : -5.7438 XC(G=0): -2.6460 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2604 2.00000
2 -24.0175 2.00000
3 -23.6603 2.00000
4 -23.3293 2.00000
5 -14.0544 2.00000
6 -13.4358 2.00000
7 -12.5736 2.00000
8 -11.5557 2.00000
9 -10.4926 2.00000
10 -9.8641 2.00000
11 -9.4410 2.00000
12 -9.3431 2.00000
13 -8.9374 2.00000
14 -8.5967 2.00000
15 -8.5063 2.00000
16 -8.1993 2.00000
17 -7.8313 2.00000
18 -7.5930 2.00000
19 -7.1056 2.00000
20 -6.9051 2.00000
21 -6.8148 2.00000
22 -6.4349 2.00001
23 -6.2974 2.00064
24 -6.1438 2.01598
25 -5.9055 1.98450
26 0.0035 0.00000
27 0.0812 0.00000
28 0.5962 0.00000
29 0.6340 0.00000
30 0.7159 0.00000
31 1.1834 0.00000
32 1.3760 0.00000
33 1.5386 0.00000
34 1.5846 0.00000
35 1.7803 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2609 2.00000
2 -24.0179 2.00000
3 -23.6607 2.00000
4 -23.3298 2.00000
5 -14.0546 2.00000
6 -13.4361 2.00000
7 -12.5741 2.00000
8 -11.5562 2.00000
9 -10.4920 2.00000
10 -9.8645 2.00000
11 -9.4425 2.00000
12 -9.3441 2.00000
13 -8.9373 2.00000
14 -8.5972 2.00000
15 -8.5059 2.00000
16 -8.1994 2.00000
17 -7.8323 2.00000
18 -7.5934 2.00000
19 -7.1080 2.00000
20 -6.9065 2.00000
21 -6.8161 2.00000
22 -6.4363 2.00001
23 -6.2989 2.00062
24 -6.1393 2.01718
25 -5.9098 1.99475
26 0.0676 0.00000
27 0.1731 0.00000
28 0.5264 0.00000
29 0.6949 0.00000
30 0.7486 0.00000
31 0.9553 0.00000
32 1.3097 0.00000
33 1.4712 0.00000
34 1.6440 0.00000
35 1.7682 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2610 2.00000
2 -24.0180 2.00000
3 -23.6606 2.00000
4 -23.3298 2.00000
5 -14.0539 2.00000
6 -13.4359 2.00000
7 -12.5761 2.00000
8 -11.5565 2.00000
9 -10.4892 2.00000
10 -9.8638 2.00000
11 -9.4407 2.00000
12 -9.3481 2.00000
13 -8.9368 2.00000
14 -8.5968 2.00000
15 -8.5102 2.00000
16 -8.2009 2.00000
17 -7.8338 2.00000
18 -7.5923 2.00000
19 -7.1062 2.00000
20 -6.9037 2.00000
21 -6.8119 2.00000
22 -6.4408 2.00001
23 -6.2965 2.00066
24 -6.1439 2.01597
25 -5.8999 1.96981
26 -0.0005 0.00000
27 0.1187 0.00000
28 0.5097 0.00000
29 0.6453 0.00000
30 0.9828 0.00000
31 1.0050 0.00000
32 1.1123 0.00000
33 1.5583 0.00000
34 1.6001 0.00000
35 1.6696 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2610 2.00000
2 -24.0180 2.00000
3 -23.6606 2.00000
4 -23.3297 2.00000
5 -14.0547 2.00000
6 -13.4359 2.00000
7 -12.5742 2.00000
8 -11.5564 2.00000
9 -10.4924 2.00000
10 -9.8649 2.00000
11 -9.4424 2.00000
12 -9.3429 2.00000
13 -8.9374 2.00000
14 -8.5967 2.00000
15 -8.5066 2.00000
16 -8.1996 2.00000
17 -7.8326 2.00000
18 -7.5939 2.00000
19 -7.1080 2.00000
20 -6.9029 2.00000
21 -6.8160 2.00000
22 -6.4366 2.00001
23 -6.2982 2.00063
24 -6.1444 2.01583
25 -5.9068 1.98772
26 0.0752 0.00000
27 0.1605 0.00000
28 0.5059 0.00000
29 0.6825 0.00000
30 0.7219 0.00000
31 1.0697 0.00000
32 1.2512 0.00000
33 1.4831 0.00000
34 1.6340 0.00000
35 1.6928 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2608 2.00000
2 -24.0180 2.00000
3 -23.6607 2.00000
4 -23.3297 2.00000
5 -14.0539 2.00000
6 -13.4359 2.00000
7 -12.5762 2.00000
8 -11.5562 2.00000
9 -10.4883 2.00000
10 -9.8637 2.00000
11 -9.4418 2.00000
12 -9.3487 2.00000
13 -8.9362 2.00000
14 -8.5966 2.00000
15 -8.5095 2.00000
16 -8.2004 2.00000
17 -7.8342 2.00000
18 -7.5920 2.00000
19 -7.1074 2.00000
20 -6.9048 2.00000
21 -6.8122 2.00000
22 -6.4413 2.00001
23 -6.2975 2.00064
24 -6.1383 2.01744
25 -5.9037 1.97987
26 0.0380 0.00000
27 0.1925 0.00000
28 0.5795 0.00000
29 0.6624 0.00000
30 0.8343 0.00000
31 1.0730 0.00000
32 1.1888 0.00000
33 1.3319 0.00000
34 1.5188 0.00000
35 1.6180 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2608 2.00000
2 -24.0179 2.00000
3 -23.6606 2.00000
4 -23.3299 2.00000
5 -14.0540 2.00000
6 -13.4357 2.00000
7 -12.5762 2.00000
8 -11.5566 2.00000
9 -10.4887 2.00000
10 -9.8643 2.00000
11 -9.4417 2.00000
12 -9.3475 2.00000
13 -8.9363 2.00000
14 -8.5961 2.00000
15 -8.5102 2.00000
16 -8.2006 2.00000
17 -7.8343 2.00000
18 -7.5924 2.00000
19 -7.1075 2.00000
20 -6.9012 2.00000
21 -6.8120 2.00000
22 -6.4418 2.00001
23 -6.2969 2.00065
24 -6.1436 2.01603
25 -5.9001 1.97035
26 0.0662 0.00000
27 0.1718 0.00000
28 0.4882 0.00000
29 0.6892 0.00000
30 0.8297 0.00000
31 1.0377 0.00000
32 1.2030 0.00000
33 1.4318 0.00000
34 1.5268 0.00000
35 1.6881 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2609 2.00000
2 -24.0179 2.00000
3 -23.6605 2.00000
4 -23.3298 2.00000
5 -14.0546 2.00000
6 -13.4360 2.00000
7 -12.5743 2.00000
8 -11.5564 2.00000
9 -10.4915 2.00000
10 -9.8648 2.00000
11 -9.4434 2.00000
12 -9.3435 2.00000
13 -8.9368 2.00000
14 -8.5966 2.00000
15 -8.5057 2.00000
16 -8.1993 2.00000
17 -7.8331 2.00000
18 -7.5937 2.00000
19 -7.1096 2.00000
20 -6.9039 2.00000
21 -6.8162 2.00000
22 -6.4372 2.00001
23 -6.2990 2.00062
24 -6.1390 2.01726
25 -5.9102 1.99568
26 0.0890 0.00000
27 0.2596 0.00000
28 0.5819 0.00000
29 0.6517 0.00000
30 0.8396 0.00000
31 0.9705 0.00000
32 1.2165 0.00000
33 1.3396 0.00000
34 1.4850 0.00000
35 1.6759 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2606 2.00000
2 -24.0174 2.00000
3 -23.6602 2.00000
4 -23.3295 2.00000
5 -14.0538 2.00000
6 -13.4355 2.00000
7 -12.5760 2.00000
8 -11.5560 2.00000
9 -10.4876 2.00000
10 -9.8639 2.00000
11 -9.4425 2.00000
12 -9.3478 2.00000
13 -8.9354 2.00000
14 -8.5955 2.00000
15 -8.5089 2.00000
16 -8.1999 2.00000
17 -7.8345 2.00000
18 -7.5916 2.00000
19 -7.1085 2.00000
20 -6.9019 2.00000
21 -6.8114 2.00000
22 -6.4420 2.00001
23 -6.2972 2.00065
24 -6.1377 2.01762
25 -5.9033 1.97883
26 0.0910 0.00000
27 0.2370 0.00000
28 0.5768 0.00000
29 0.6047 0.00000
30 0.9360 0.00000
31 1.1284 0.00000
32 1.1850 0.00000
33 1.3325 0.00000
34 1.4915 0.00000
35 1.6455 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.670 -16.750 -0.047 -0.020 0.006 0.060 0.025 -0.008
-16.750 20.552 0.060 0.026 -0.008 -0.076 -0.032 0.010
-0.047 0.060 -10.243 0.013 -0.037 12.652 -0.017 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.017 12.652 -0.082
0.006 -0.008 -0.037 0.062 -10.331 0.050 -0.082 12.770
0.060 -0.076 12.652 -0.017 0.050 -15.546 0.023 -0.067
0.025 -0.032 -0.017 12.652 -0.082 0.023 -15.546 0.111
-0.008 0.010 0.050 -0.082 12.770 -0.067 0.111 -15.705
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.166 0.070 -0.021 0.067 0.028 -0.008
0.571 0.140 0.154 0.066 -0.020 0.031 0.013 -0.004
0.166 0.154 2.275 -0.026 0.074 0.285 -0.017 0.051
0.070 0.066 -0.026 2.287 -0.121 -0.017 0.287 -0.085
-0.021 -0.020 0.074 -0.121 2.449 0.051 -0.085 0.406
0.067 0.031 0.285 -0.017 0.051 0.040 -0.005 0.015
0.028 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.008 -0.004 0.051 -0.085 0.406 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.28589 1070.75945 -130.83342 -49.75521 -47.20330 -589.72102
Hartree 729.99675 1462.51887 686.45768 -58.23346 -33.61733 -435.14786
E(xc) -204.39101 -203.43590 -204.49450 0.11077 0.01057 -0.26155
Local -1283.94594 -3077.66017 -1151.51010 117.54994 82.25624 1016.89411
n-local 17.15389 16.33570 15.59147 0.31594 -0.42384 -0.24245
augment 7.53938 6.02126 8.24689 -0.68442 -0.04003 0.22648
Kinetic 754.97871 715.15031 766.11273 -8.94274 -0.92270 8.03308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4210568 -2.7774142 -2.8961816 0.3608012 0.0596078 -0.2192149
in kB -3.8789623 -4.4499100 -4.6401965 0.5780676 0.0955022 -0.3512212
external PRESSURE = -4.3230229 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
-----------------------------------------------------------------------------------------------
-.377E+02 0.189E+03 0.603E+02 0.402E+02 -.208E+03 -.685E+02 -.256E+01 0.194E+02 0.827E+01 -.120E-03 -.319E-03 0.337E-03
-.492E+02 -.420E+02 0.135E+03 0.404E+02 0.378E+02 -.147E+03 0.885E+01 0.406E+01 0.123E+02 0.525E-03 0.320E-03 0.209E-03
0.197E+02 0.532E+02 -.140E+03 -.705E+01 -.552E+02 0.150E+03 -.126E+02 0.201E+01 -.950E+01 -.404E-03 -.305E-03 0.766E-04
0.104E+03 -.140E+03 0.426E+02 -.127E+03 0.132E+03 -.719E+02 0.228E+02 0.792E+01 0.294E+02 -.423E-03 0.494E-03 -.277E-04
0.114E+03 0.135E+03 -.619E+01 -.117E+03 -.138E+03 0.586E+01 0.279E+01 0.219E+01 0.315E+00 -.587E-03 -.565E-03 0.147E-03
-.165E+03 0.619E+02 0.266E+02 0.169E+03 -.626E+02 -.261E+02 -.355E+01 0.746E+00 -.547E+00 0.877E-03 -.741E-03 0.288E-03
0.841E+02 -.389E+02 -.147E+03 -.859E+02 0.405E+02 0.150E+03 0.180E+01 -.148E+01 -.308E+01 -.288E-03 0.775E-03 -.112E-03
-.322E+02 -.145E+03 0.473E+02 0.316E+02 0.148E+03 -.476E+02 0.695E+00 -.353E+01 0.238E+00 -.761E-04 0.128E-02 0.676E-04
0.108E+02 0.424E+02 -.265E+02 -.110E+02 -.450E+02 0.283E+02 0.122E+00 0.259E+01 -.182E+01 -.569E-04 -.644E-04 0.102E-05
0.447E+02 0.141E+02 0.277E+02 -.472E+02 -.139E+02 -.297E+02 0.246E+01 -.137E+00 0.199E+01 -.346E-04 -.570E-04 0.614E-04
-.332E+02 0.256E+02 0.346E+02 0.347E+02 -.271E+02 -.369E+02 -.152E+01 0.153E+01 0.235E+01 0.743E-04 -.862E-04 -.943E-05
-.432E+02 0.169E+01 -.305E+02 0.450E+02 -.120E+01 0.330E+02 -.185E+01 -.458E+00 -.249E+01 0.899E-04 -.392E-04 0.422E-04
0.487E+02 0.956E+00 -.204E+02 -.519E+02 -.141E+01 0.209E+02 0.315E+01 0.448E+00 -.475E+00 -.234E-04 0.205E-04 0.144E-04
-.118E+02 -.157E+02 -.468E+02 0.133E+02 0.165E+02 0.494E+02 -.155E+01 -.857E+00 -.262E+01 -.192E-04 0.556E-04 0.436E-04
0.282E+02 -.258E+02 0.241E+02 -.313E+02 0.267E+02 -.246E+02 0.307E+01 -.823E+00 0.456E+00 0.359E-04 0.990E-04 0.316E-04
-.247E+02 -.251E+02 0.307E+02 0.265E+02 0.263E+02 -.329E+02 -.180E+01 -.120E+01 0.222E+01 -.194E-04 0.898E-04 0.103E-04
-.249E+02 -.286E+02 -.244E+02 0.258E+02 0.297E+02 0.271E+02 -.981E+00 -.102E+01 -.266E+01 -.337E-04 0.854E-04 -.203E-04
-.465E+02 -.878E+02 -.192E+02 0.522E+02 0.950E+02 0.206E+02 -.528E+01 -.677E+01 -.128E+01 -.308E-03 -.279E-03 -.708E-04
-----------------------------------------------------------------------------------------------
-.141E+02 -.246E+02 -.331E+02 -.284E-13 -.284E-13 -.355E-13 0.141E+02 0.246E+02 0.331E+02 -.792E-03 0.766E-03 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68238 2.36988 4.77342 -0.035014 0.014271 0.012340
5.40705 4.75598 3.74829 0.053877 -0.079877 -0.026549
3.30326 3.75137 6.63496 0.057380 0.017490 0.015727
2.80182 6.35182 5.99067 -0.447005 -0.551247 0.066653
3.29632 2.43562 5.65449 0.004675 -0.008786 -0.017768
5.94632 3.31656 4.31380 0.028445 0.014049 0.009411
2.65811 5.17156 7.14796 -0.006194 0.078315 -0.110708
5.30606 6.39807 3.79097 0.102601 0.007120 -0.024874
3.23945 1.21683 6.50454 0.016265 -0.012188 -0.000979
2.13647 2.50191 4.72404 -0.017357 0.003105 -0.014391
6.65782 2.60365 3.21814 -0.042193 0.020432 0.036185
6.82834 3.54091 5.49637 0.013207 0.028064 -0.030486
1.20905 4.95886 7.37046 -0.086708 -0.004341 0.042796
3.38860 5.58355 8.37696 -0.000378 -0.011754 0.038786
3.89769 6.79745 3.56497 -0.053243 0.070952 -0.073987
6.17489 6.97483 2.72343 0.027470 -0.010825 0.012189
5.77329 6.90948 5.12163 -0.024432 0.004644 -0.036714
3.39395 7.08684 6.15550 0.408603 0.420576 0.102368
-----------------------------------------------------------------------------------
total drift: 0.001932 -0.008135 -0.001177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3651088719 eV
energy without entropy= -90.3817574639 energy(sigma->0) = -90.37065840
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.979 0.005 4.218
4 1.244 2.953 0.011 4.208
5 0.671 0.957 0.307 1.935
6 0.670 0.956 0.308 1.935
7 0.673 0.962 0.300 1.935
8 0.687 0.979 0.205 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.921
User time (sec): 160.149
System time (sec): 0.772
Elapsed time (sec): 161.003
Maximum memory used (kb): 887512.
Average memory used (kb): N/A
Minor page faults: 178907
Major page faults: 0
Voluntary context switches: 2939