./iterations/neb0_image04_iter187_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 05:12:51
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 0.466 0.253 0.488- 6 1.63 5 1.64
2 0.543 0.499 0.415- 6 1.63 8 1.65
3 0.294 0.350 0.677- 5 1.64 7 1.64
4 0.287 0.590 0.566- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.63
7 0.255 0.507 0.705- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.562 0.662 0.399- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.340 0.105 0.651- 5 1.49
10 0.215 0.219 0.471- 5 1.49
11 0.648 0.291 0.317- 6 1.49
12 0.692 0.345 0.554- 6 1.49
13 0.111 0.517 0.743- 7 1.48
14 0.341 0.556 0.816- 7 1.49
15 0.432 0.733 0.420- 8 1.49
16 0.609 0.691 0.260- 8 1.50
17 0.660 0.712 0.500- 8 1.50
18 0.236 0.666 0.537- 4 0.97
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)
0.466089180 0.252781150 0.488423960
0.542825980 0.499129100 0.415243740
0.294428700 0.350332060 0.676509810
0.286690080 0.589557440 0.565906810
0.326360670 0.229712450 0.570506560
0.592401260 0.346065200 0.443019340
0.254579500 0.507390420 0.704877970
0.561727080 0.662068230 0.398775930
0.339659040 0.105498540 0.651044320
0.215243620 0.219157730 0.471477380
0.647968250 0.290806240 0.316556960
0.692393180 0.344875730 0.553793040
0.111451940 0.517184720 0.742555610
0.340681820 0.555667420 0.815856770
0.432064330 0.732809690 0.419926940
0.609145830 0.691423900 0.260006290
0.660493080 0.711706390 0.499837930
0.235882480 0.666351440 0.536738750
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)
0.46608918 0.25278115 0.48842396
0.54282598 0.49912910 0.41524374
0.29442870 0.35033206 0.67650981
0.28669008 0.58955744 0.56590681
0.32636067 0.22971245 0.57050656
0.59240126 0.34606520 0.44301934
0.25457950 0.50739042 0.70487797
0.56172708 0.66206823 0.39877593
0.33965904 0.10549854 0.65104432
0.21524362 0.21915773 0.47147738
0.64796825 0.29080624 0.31655696
0.69239318 0.34487573 0.55379304
0.11145194 0.51718472 0.74255561
0.34068182 0.55566742 0.81585677
0.43206433 0.73280969 0.41992694
0.60914583 0.69142390 0.26000629
0.66049308 0.71170639 0.49983793
0.23588248 0.66635144 0.53673875
position of ions in cartesian coordinates (Angst):
4.66089180 2.52781150 4.88423960
5.42825980 4.99129100 4.15243740
2.94428700 3.50332060 6.76509810
2.86690080 5.89557440 5.65906810
3.26360670 2.29712450 5.70506560
5.92401260 3.46065200 4.43019340
2.54579500 5.07390420 7.04877970
5.61727080 6.62068230 3.98775930
3.39659040 1.05498540 6.51044320
2.15243620 2.19157730 4.71477380
6.47968250 2.90806240 3.16556960
6.92393180 3.44875730 5.53793040
1.11451940 5.17184720 7.42555610
3.40681820 5.55667420 8.15856770
4.32064330 7.32809690 4.19926940
6.09145830 6.91423900 2.60006290
6.60493080 7.11706390 4.99837930
2.35882480 6.66351440 5.36738750
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1342
Maximum index for augmentation-charges 4065 (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) : 0.3634669E+03 (-0.1435770E+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 = 940.10612138
-Hartree energ DENC = -2733.20930483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92003676
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00286647
eigenvalues EBANDS = -276.07761214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.46692563 eV
energy without entropy = 363.46405916 energy(sigma->0) = 363.46597014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3622449E+03 (-0.3493521E+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 = 940.10612138
-Hartree energ DENC = -2733.20930483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92003676
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00278451
eigenvalues EBANDS = -638.32238157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.22207425 eV
energy without entropy = 1.21928973 energy(sigma->0) = 1.22114608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9748640E+02 (-0.9719369E+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 = 940.10612138
-Hartree energ DENC = -2733.20930483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92003676
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02268277
eigenvalues EBANDS = -735.82867636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26432229 eV
energy without entropy = -96.28700506 energy(sigma->0) = -96.27188321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4017285E+01 (-0.4007845E+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 = 940.10612138
-Hartree energ DENC = -2733.20930483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92003676
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02848060
eigenvalues EBANDS = -739.85175968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28160779 eV
energy without entropy = -100.31008838 energy(sigma->0) = -100.29110132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7489388E-01 (-0.7486518E-01)
number of electron 49.9999915 magnetization
augmentation part 2.6875222 magnetization
Broyden mixing:
rms(total) = 0.22368E+01 rms(broyden)= 0.22358E+01
rms(prec ) = 0.27505E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2733.20930483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92003676
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02815971
eigenvalues EBANDS = -739.92633268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35650167 eV
energy without entropy = -100.38466138 energy(sigma->0) = -100.36588824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8715704E+01 (-0.3113598E+01)
number of electron 49.9999929 magnetization
augmentation part 2.1237478 magnetization
Broyden mixing:
rms(total) = 0.11652E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2837.60529049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66985104
PAW double counting = 3119.11716958 -3057.55776108
entropy T*S EENTRO = 0.02635469
eigenvalues EBANDS = -632.03239412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64079780 eV
energy without entropy = -91.66715250 energy(sigma->0) = -91.64958270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8641817E+00 (-0.1790015E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0391253 magnetization
Broyden mixing:
rms(total) = 0.48265E+00 rms(broyden)= 0.48258E+00
rms(prec ) = 0.59290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.1322 1.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2864.83415284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78862127
PAW double counting = 4750.79777065 -4689.36448526
entropy T*S EENTRO = 0.02614650
eigenvalues EBANDS = -605.93178902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77661613 eV
energy without entropy = -90.80276263 energy(sigma->0) = -90.78533163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4099174E+00 (-0.5646387E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0596617 magnetization
Broyden mixing:
rms(total) = 0.16412E+00 rms(broyden)= 0.16410E+00
rms(prec ) = 0.23099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.1818 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2881.13908200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08088231
PAW double counting = 5492.60176643 -5431.18386450
entropy T*S EENTRO = 0.02546799
eigenvalues EBANDS = -590.49314157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36669876 eV
energy without entropy = -90.39216675 energy(sigma->0) = -90.37518809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9517995E-01 (-0.1274181E-01)
number of electron 49.9999929 magnetization
augmentation part 2.0635430 magnetization
Broyden mixing:
rms(total) = 0.46038E-01 rms(broyden)= 0.45998E-01
rms(prec ) = 0.94983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
2.2941 1.1529 1.1529 1.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2897.20944933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07503257
PAW double counting = 5787.67843881 -5726.31188683
entropy T*S EENTRO = 0.02670378
eigenvalues EBANDS = -575.27163039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27151881 eV
energy without entropy = -90.29822260 energy(sigma->0) = -90.28042007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8796722E-02 (-0.3111752E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0562666 magnetization
Broyden mixing:
rms(total) = 0.31762E-01 rms(broyden)= 0.31752E-01
rms(prec ) = 0.65653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
2.2245 1.8312 1.0772 1.0772 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2903.48541733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34214639
PAW double counting = 5817.52072113 -5756.16538819
entropy T*S EENTRO = 0.02568152
eigenvalues EBANDS = -569.24173817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26272209 eV
energy without entropy = -90.28840361 energy(sigma->0) = -90.27128260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2030789E-02 (-0.8404236E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0553987 magnetization
Broyden mixing:
rms(total) = 0.17358E-01 rms(broyden)= 0.17346E-01
rms(prec ) = 0.42018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.4370 2.4370 1.0590 1.0590 0.8999 0.8999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2907.47965777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43228901
PAW double counting = 5792.89797383 -5731.52048057
entropy T*S EENTRO = 0.02536538
eigenvalues EBANDS = -565.36151532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26475288 eV
energy without entropy = -90.29011826 energy(sigma->0) = -90.27320801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3126493E-02 (-0.2353083E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0559493 magnetization
Broyden mixing:
rms(total) = 0.10922E-01 rms(broyden)= 0.10903E-01
rms(prec ) = 0.25861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
2.6514 2.6514 1.1868 1.1868 0.9991 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2910.45637185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50052890
PAW double counting = 5775.46074123 -5714.06782578
entropy T*S EENTRO = 0.02608697
eigenvalues EBANDS = -562.47231141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26787937 eV
energy without entropy = -90.29396634 energy(sigma->0) = -90.27657503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4087064E-02 (-0.2031823E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0580153 magnetization
Broyden mixing:
rms(total) = 0.97093E-02 rms(broyden)= 0.97062E-02
rms(prec ) = 0.17804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6264
3.4847 2.3061 2.3061 1.1491 1.1491 0.9558 0.8303 0.8303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2911.74300321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49380229
PAW double counting = 5757.76361258 -5696.35608731
entropy T*S EENTRO = 0.02569427
eigenvalues EBANDS = -561.19725764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27196644 eV
energy without entropy = -90.29766071 energy(sigma->0) = -90.28053119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4347447E-02 (-0.1935556E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0558461 magnetization
Broyden mixing:
rms(total) = 0.47324E-02 rms(broyden)= 0.47290E-02
rms(prec ) = 0.87476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
4.4773 2.5704 2.2166 1.1287 1.1287 0.9207 0.9207 0.8115 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2913.69304122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54844808
PAW double counting = 5771.74604374 -5710.34295081
entropy T*S EENTRO = 0.02579597
eigenvalues EBANDS = -559.30188222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27631388 eV
energy without entropy = -90.30210985 energy(sigma->0) = -90.28491254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1472352E-02 (-0.2475788E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0559387 magnetization
Broyden mixing:
rms(total) = 0.35328E-02 rms(broyden)= 0.35325E-02
rms(prec ) = 0.63281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.7958 2.5018 2.5018 1.1802 1.1802 1.1278 1.1278 0.9393 0.8154 0.8154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2913.71164705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53095036
PAW double counting = 5764.32685622 -5702.92137504
entropy T*S EENTRO = 0.02578268
eigenvalues EBANDS = -559.26962599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27778623 eV
energy without entropy = -90.30356891 energy(sigma->0) = -90.28638046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) :-0.2487983E-02 (-0.5929334E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0567779 magnetization
Broyden mixing:
rms(total) = 0.29092E-02 rms(broyden)= 0.29070E-02
rms(prec ) = 0.44307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7630
5.8264 2.7711 2.2837 1.8047 1.0895 1.0895 0.9323 0.8160 0.8160 0.9822
0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2913.84889185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52597085
PAW double counting = 5763.49366298 -5702.08786173
entropy T*S EENTRO = 0.02580799
eigenvalues EBANDS = -559.13023502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28027422 eV
energy without entropy = -90.30608221 energy(sigma->0) = -90.28887688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6128591E-03 (-0.8141198E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0566946 magnetization
Broyden mixing:
rms(total) = 0.24382E-02 rms(broyden)= 0.24380E-02
rms(prec ) = 0.34391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7865
6.1937 2.9789 2.2374 2.2374 1.1441 1.1441 0.9380 0.9380 0.8180 0.8180
0.9949 0.9949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2913.81002104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52029591
PAW double counting = 5762.06835161 -5700.66285337
entropy T*S EENTRO = 0.02576958
eigenvalues EBANDS = -559.16370233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28088708 eV
energy without entropy = -90.30665666 energy(sigma->0) = -90.28947694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.5287127E-03 (-0.1371452E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0565754 magnetization
Broyden mixing:
rms(total) = 0.83949E-03 rms(broyden)= 0.83734E-03
rms(prec ) = 0.13572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8677
6.8757 3.5157 2.5853 1.9285 1.5234 1.0426 1.0426 1.1358 1.1358 0.9287
0.9287 0.8184 0.8184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2913.82649703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51893375
PAW double counting = 5763.18955193 -5701.78393085
entropy T*S EENTRO = 0.02578662
eigenvalues EBANDS = -559.14653279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28141579 eV
energy without entropy = -90.30720241 energy(sigma->0) = -90.29001133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2873099E-03 (-0.3609707E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0563538 magnetization
Broyden mixing:
rms(total) = 0.75216E-03 rms(broyden)= 0.75179E-03
rms(prec ) = 0.10083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
7.1849 3.9341 2.4858 2.4533 1.7043 0.9988 0.9988 1.1258 1.1258 0.8185
0.8185 0.9677 0.9677 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2913.84681419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52120491
PAW double counting = 5765.17441497 -5703.76918897
entropy T*S EENTRO = 0.02578041
eigenvalues EBANDS = -559.12837280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28170310 eV
energy without entropy = -90.30748351 energy(sigma->0) = -90.29029657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1154927E-03 (-0.9100721E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0563596 magnetization
Broyden mixing:
rms(total) = 0.50469E-03 rms(broyden)= 0.50464E-03
rms(prec ) = 0.67578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
7.5185 4.3888 2.5569 2.5569 1.6610 1.6610 1.0502 1.0502 1.1376 1.1376
0.8190 0.8190 0.9979 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2913.81536181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51931743
PAW double counting = 5764.14662424 -5702.74099026
entropy T*S EENTRO = 0.02577510
eigenvalues EBANDS = -559.15845586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28181859 eV
energy without entropy = -90.30759369 energy(sigma->0) = -90.29041029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 479
total energy-change (2. order) :-0.5993650E-04 (-0.1269267E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0564066 magnetization
Broyden mixing:
rms(total) = 0.15914E-03 rms(broyden)= 0.15862E-03
rms(prec ) = 0.23191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
7.5945 4.7887 2.6611 2.6611 2.1064 1.5127 1.0429 1.0429 1.1282 1.1282
0.8187 0.8187 1.0952 1.0952 0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2913.80722346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51903317
PAW double counting = 5763.52065120 -5702.11486909
entropy T*S EENTRO = 0.02577639
eigenvalues EBANDS = -559.16651932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28187853 eV
energy without entropy = -90.30765492 energy(sigma->0) = -90.29047066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1360036E-04 (-0.3061881E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0564068 magnetization
Broyden mixing:
rms(total) = 0.24570E-03 rms(broyden)= 0.24563E-03
rms(prec ) = 0.30761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
7.7076 4.8477 2.8760 2.5196 2.0880 1.3970 1.3970 1.0620 1.0620 1.1238
1.1238 0.8185 0.8185 1.1722 0.9605 0.9605 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2913.81425872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51950329
PAW double counting = 5763.54872790 -5702.14304189
entropy T*S EENTRO = 0.02577598
eigenvalues EBANDS = -559.15987127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28189213 eV
energy without entropy = -90.30766811 energy(sigma->0) = -90.29048412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2621749E-05 (-0.6133396E-07)
number of electron 49.9999929 magnetization
augmentation part 2.0564068 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.10612138
-Hartree energ DENC = -2913.81597037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51959670
PAW double counting = 5763.65572379 -5702.25005942
entropy T*S EENTRO = 0.02577692
eigenvalues EBANDS = -559.15823494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28189475 eV
energy without entropy = -90.30767167 energy(sigma->0) = -90.29048706
--------------------------------------------------------------------------------------------------------
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 -79.6737 2 -79.5566 3 -79.5459 4 -79.5732 5 -93.0479
6 -93.0568 7 -92.9024 8 -92.6439 9 -39.5915 10 -39.5742
11 -39.6188 12 -39.5963 13 -39.5171 14 -39.3984 15 -39.5503
16 -39.5508 17 -39.5795 18 -44.0326
E-fermi : -5.6848 XC(G=0): -2.6557 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1888 2.00000
2 -23.9449 2.00000
3 -23.5520 2.00000
4 -23.2637 2.00000
5 -14.0943 2.00000
6 -13.4035 2.00000
7 -12.5783 2.00000
8 -11.5223 2.00000
9 -10.4125 2.00000
10 -9.8481 2.00000
11 -9.3256 2.00000
12 -9.2814 2.00000
13 -8.7937 2.00000
14 -8.7106 2.00000
15 -8.3559 2.00000
16 -8.0584 2.00000
17 -7.8043 2.00000
18 -7.2473 2.00000
19 -7.1851 2.00000
20 -7.0664 2.00000
21 -6.7041 2.00000
22 -6.3400 2.00004
23 -6.1662 2.00348
24 -5.8890 2.05431
25 -5.8305 1.93898
26 -0.0623 0.00000
27 0.2023 0.00000
28 0.5139 0.00000
29 0.6673 0.00000
30 0.9562 0.00000
31 1.1820 0.00000
32 1.4015 0.00000
33 1.5257 0.00000
34 1.5927 0.00000
35 1.7954 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1893 2.00000
2 -23.9454 2.00000
3 -23.5523 2.00000
4 -23.2642 2.00000
5 -14.0945 2.00000
6 -13.4038 2.00000
7 -12.5786 2.00000
8 -11.5232 2.00000
9 -10.4112 2.00000
10 -9.8490 2.00000
11 -9.3289 2.00000
12 -9.2812 2.00000
13 -8.7933 2.00000
14 -8.7099 2.00000
15 -8.3562 2.00000
16 -8.0596 2.00000
17 -7.8050 2.00000
18 -7.2472 2.00000
19 -7.1857 2.00000
20 -7.0684 2.00000
21 -6.7049 2.00000
22 -6.3422 2.00003
23 -6.1673 2.00339
24 -5.8846 2.05008
25 -5.8367 1.95803
26 0.1282 0.00000
27 0.2615 0.00000
28 0.4932 0.00000
29 0.5813 0.00000
30 0.8974 0.00000
31 1.0275 0.00000
32 1.3322 0.00000
33 1.4171 0.00000
34 1.6078 0.00000
35 1.7195 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1892 2.00000
2 -23.9453 2.00000
3 -23.5524 2.00000
4 -23.2644 2.00000
5 -14.0940 2.00000
6 -13.4038 2.00000
7 -12.5802 2.00000
8 -11.5231 2.00000
9 -10.4076 2.00000
10 -9.8508 2.00000
11 -9.3289 2.00000
12 -9.2849 2.00000
13 -8.7936 2.00000
14 -8.7048 2.00000
15 -8.3576 2.00000
16 -8.0606 2.00000
17 -7.8086 2.00000
18 -7.2455 2.00000
19 -7.1855 2.00000
20 -7.0682 2.00000
21 -6.7041 2.00000
22 -6.3358 2.00004
23 -6.1714 2.00311
24 -5.8902 2.05538
25 -5.8274 1.92872
26 0.0037 0.00000
27 0.2711 0.00000
28 0.4963 0.00000
29 0.6945 0.00000
30 0.9063 0.00000
31 1.0557 0.00000
32 1.1614 0.00000
33 1.5623 0.00000
34 1.7012 0.00000
35 1.7799 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1894 2.00000
2 -23.9453 2.00000
3 -23.5524 2.00000
4 -23.2643 2.00000
5 -14.0945 2.00000
6 -13.4037 2.00000
7 -12.5787 2.00000
8 -11.5230 2.00000
9 -10.4124 2.00000
10 -9.8486 2.00000
11 -9.3259 2.00000
12 -9.2822 2.00000
13 -8.7938 2.00000
14 -8.7110 2.00000
15 -8.3560 2.00000
16 -8.0601 2.00000
17 -7.8046 2.00000
18 -7.2476 2.00000
19 -7.1860 2.00000
20 -7.0675 2.00000
21 -6.7048 2.00000
22 -6.3403 2.00004
23 -6.1672 2.00340
24 -5.8890 2.05439
25 -5.8321 1.94410
26 -0.0041 0.00000
27 0.2253 0.00000
28 0.5717 0.00000
29 0.7082 0.00000
30 0.7390 0.00000
31 1.2545 0.00000
32 1.3367 0.00000
33 1.4584 0.00000
34 1.5964 0.00000
35 1.6896 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1891 2.00000
2 -23.9453 2.00000
3 -23.5524 2.00000
4 -23.2644 2.00000
5 -14.0940 2.00000
6 -13.4038 2.00000
7 -12.5801 2.00000
8 -11.5232 2.00000
9 -10.4059 2.00000
10 -9.8513 2.00000
11 -9.3316 2.00000
12 -9.2843 2.00000
13 -8.7927 2.00000
14 -8.7033 2.00000
15 -8.3575 2.00000
16 -8.0612 2.00000
17 -7.8088 2.00000
18 -7.2448 2.00000
19 -7.1854 2.00000
20 -7.0694 2.00000
21 -6.7042 2.00000
22 -6.3374 2.00004
23 -6.1717 2.00309
24 -5.8852 2.05062
25 -5.8325 1.94531
26 0.1882 0.00000
27 0.3233 0.00000
28 0.5218 0.00000
29 0.6001 0.00000
30 0.8301 0.00000
31 1.0434 0.00000
32 1.2035 0.00000
33 1.3927 0.00000
34 1.4496 0.00000
35 1.6936 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1892 2.00000
2 -23.9454 2.00000
3 -23.5523 2.00000
4 -23.2644 2.00000
5 -14.0940 2.00000
6 -13.4037 2.00000
7 -12.5801 2.00000
8 -11.5230 2.00000
9 -10.4072 2.00000
10 -9.8510 2.00000
11 -9.3288 2.00000
12 -9.2853 2.00000
13 -8.7932 2.00000
14 -8.7046 2.00000
15 -8.3572 2.00000
16 -8.0616 2.00000
17 -7.8084 2.00000
18 -7.2450 2.00000
19 -7.1853 2.00000
20 -7.0684 2.00000
21 -6.7039 2.00000
22 -6.3355 2.00004
23 -6.1720 2.00307
24 -5.8896 2.05493
25 -5.8285 1.93219
26 0.0252 0.00000
27 0.3077 0.00000
28 0.5496 0.00000
29 0.7023 0.00000
30 0.8888 0.00000
31 0.9919 0.00000
32 1.3089 0.00000
33 1.4608 0.00000
34 1.5316 0.00000
35 1.6305 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1894 2.00000
2 -23.9454 2.00000
3 -23.5521 2.00000
4 -23.2643 2.00000
5 -14.0945 2.00000
6 -13.4038 2.00000
7 -12.5787 2.00000
8 -11.5232 2.00000
9 -10.4108 2.00000
10 -9.8493 2.00000
11 -9.3288 2.00000
12 -9.2815 2.00000
13 -8.7929 2.00000
14 -8.7096 2.00000
15 -8.3559 2.00000
16 -8.0606 2.00000
17 -7.8049 2.00000
18 -7.2464 2.00000
19 -7.1858 2.00000
20 -7.0688 2.00000
21 -6.7047 2.00000
22 -6.3417 2.00003
23 -6.1676 2.00337
24 -5.8838 2.04925
25 -5.8378 1.96096
26 0.1226 0.00000
27 0.2988 0.00000
28 0.5619 0.00000
29 0.7003 0.00000
30 0.9082 0.00000
31 0.9859 0.00000
32 1.2407 0.00000
33 1.3676 0.00000
34 1.5155 0.00000
35 1.6336 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1888 2.00000
2 -23.9450 2.00000
3 -23.5519 2.00000
4 -23.2639 2.00000
5 -14.0938 2.00000
6 -13.4035 2.00000
7 -12.5799 2.00000
8 -11.5228 2.00000
9 -10.4055 2.00000
10 -9.8513 2.00000
11 -9.3312 2.00000
12 -9.2843 2.00000
13 -8.7919 2.00000
14 -8.7030 2.00000
15 -8.3568 2.00000
16 -8.0618 2.00000
17 -7.8083 2.00000
18 -7.2436 2.00000
19 -7.1845 2.00000
20 -7.0690 2.00000
21 -6.7033 2.00000
22 -6.3364 2.00004
23 -6.1719 2.00308
24 -5.8841 2.04947
25 -5.8331 1.94699
26 0.1744 0.00000
27 0.3531 0.00000
28 0.5795 0.00000
29 0.6282 0.00000
30 0.8989 0.00000
31 1.1023 0.00000
32 1.1898 0.00000
33 1.3408 0.00000
34 1.4843 0.00000
35 1.6198 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
13.679 -16.760 -0.034 -0.018 0.006 0.043 0.022 -0.008
-16.760 20.566 0.043 0.022 -0.008 -0.055 -0.028 0.010
-0.034 0.043 -10.249 0.020 -0.051 12.660 -0.027 0.068
-0.018 0.022 0.020 -10.244 0.060 -0.027 12.654 -0.080
0.006 -0.008 -0.051 0.060 -10.338 0.068 -0.080 12.778
0.043 -0.055 12.660 -0.027 0.068 -15.557 0.037 -0.092
0.022 -0.028 -0.027 12.654 -0.080 0.037 -15.548 0.108
-0.008 0.010 0.068 -0.080 12.778 -0.092 0.108 -15.715
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.120 0.061 -0.021 0.048 0.025 -0.008
0.582 0.141 0.110 0.057 -0.020 0.021 0.011 -0.004
0.120 0.110 2.288 -0.044 0.106 0.290 -0.028 0.070
0.061 0.057 -0.044 2.287 -0.120 -0.028 0.284 -0.082
-0.021 -0.020 0.106 -0.120 2.469 0.070 -0.082 0.410
0.048 0.021 0.290 -0.028 0.070 0.041 -0.008 0.020
0.025 0.011 -0.028 0.284 -0.082 -0.008 0.041 -0.023
-0.008 -0.004 0.070 -0.082 0.410 0.020 -0.023 0.077
------------------------ 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 154.81457 1061.02285 -275.73342 -35.87537 -153.02393 -623.59568
Hartree 905.60797 1461.73987 546.47144 -16.65536 -90.73131 -454.23899
E(xc) -204.41567 -203.47318 -204.56377 -0.09999 -0.21162 -0.34396
Local -1647.78506 -3067.41360 -863.82688 43.39918 233.65469 1067.55036
n-local 15.57744 15.37369 16.78581 -0.58064 -0.15389 0.37079
augment 7.90165 6.25372 8.03058 0.68398 0.53787 0.26296
Kinetic 758.51126 715.94877 762.35191 9.40087 9.64393 9.45753
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2547749 -3.0148214 -2.9512776 0.2726663 -0.2842557 -0.5369894
in kB -3.6125492 -4.8302785 -4.7284701 0.4368598 -0.4554280 -0.8603523
external PRESSURE = -4.3904326 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
-----------------------------------------------------------------------------------------------
-.481E+02 0.170E+03 0.628E+02 0.506E+02 -.184E+03 -.699E+02 -.250E+01 0.139E+02 0.714E+01 0.312E-03 -.114E-02 -.415E-03
-.525E+02 -.559E+02 0.920E+02 0.385E+02 0.545E+02 -.944E+02 0.140E+02 0.154E+01 0.232E+01 0.386E-03 -.322E-05 0.466E-04
0.697E+02 0.819E+02 -.163E+03 -.681E+02 -.888E+02 0.179E+03 -.161E+01 0.699E+01 -.155E+02 -.244E-03 -.169E-03 0.711E-04
0.549E+02 -.127E+03 0.502E+02 -.266E+02 0.111E+03 -.657E+02 -.282E+02 0.163E+02 0.155E+02 -.113E-05 0.120E-03 0.258E-03
0.919E+02 0.152E+03 0.395E+01 -.943E+02 -.154E+03 -.406E+01 0.227E+01 0.268E+01 0.178E+00 0.530E-03 -.431E-03 -.478E-03
-.162E+03 0.665E+02 0.411E+02 0.166E+03 -.672E+02 -.413E+02 -.350E+01 0.822E+00 0.261E+00 -.114E-03 -.107E-02 0.176E-03
0.825E+02 -.693E+02 -.153E+03 -.840E+02 0.716E+02 0.155E+03 0.159E+01 -.249E+01 -.234E+01 -.127E-03 0.173E-03 0.145E-03
-.529E+02 -.145E+03 0.479E+02 0.534E+02 0.148E+03 -.485E+02 -.618E+00 -.381E+01 0.562E+00 0.758E-04 0.737E-03 -.523E-04
0.391E+01 0.445E+02 -.252E+02 -.360E+01 -.472E+02 0.269E+02 -.287E+00 0.265E+01 -.174E+01 0.948E-05 -.947E-04 -.336E-04
0.412E+02 0.196E+02 0.301E+02 -.435E+02 -.198E+02 -.322E+02 0.233E+01 0.214E+00 0.208E+01 -.187E-05 -.740E-04 -.362E-04
-.289E+02 0.221E+02 0.409E+02 0.301E+02 -.234E+02 -.436E+02 -.118E+01 0.116E+01 0.271E+01 0.283E-04 -.134E-03 0.586E-05
-.437E+02 0.786E+01 -.280E+02 0.458E+02 -.787E+01 0.303E+02 -.208E+01 0.328E-01 -.234E+01 0.449E-04 -.859E-04 -.777E-05
0.459E+02 -.885E+01 -.239E+02 -.491E+02 0.904E+01 0.248E+02 0.306E+01 -.193E+00 -.826E+00 -.432E-04 -.207E-05 0.274E-04
-.153E+02 -.207E+02 -.457E+02 0.172E+02 0.217E+02 0.481E+02 -.185E+01 -.103E+01 -.238E+01 -.395E-05 0.492E-04 0.322E-04
0.176E+02 -.360E+02 0.104E+02 -.202E+02 0.374E+02 -.999E+01 0.269E+01 -.144E+01 -.475E+00 0.317E-04 0.138E-03 0.431E-05
-.168E+02 -.194E+02 0.388E+02 0.178E+02 0.200E+02 -.416E+02 -.951E+00 -.606E+00 0.286E+01 0.998E-05 0.108E-03 -.260E-05
-.316E+02 -.257E+02 -.195E+02 0.336E+02 0.267E+02 0.215E+02 -.200E+01 -.102E+01 -.208E+01 -.417E-04 0.807E-04 -.319E-04
0.592E+02 -.856E+02 0.317E+02 -.636E+02 0.924E+02 -.344E+02 0.428E+01 -.671E+01 0.276E+01 -.164E-04 0.114E-03 0.112E-04
-----------------------------------------------------------------------------------------------
0.146E+02 -.290E+02 -.871E+01 -.853E-13 -.142E-13 0.924E-13 -.146E+02 0.290E+02 0.872E+01 0.835E-03 -.169E-02 -.280E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66089 2.52781 4.88424 -0.029343 -0.072833 -0.032874
5.42826 4.99129 4.15244 0.050547 0.113105 -0.050360
2.94429 3.50332 6.76510 0.007584 0.111075 0.064738
2.86690 5.89557 5.65907 0.008644 0.007185 -0.067140
3.26361 2.29712 5.70507 -0.132430 0.012488 0.068127
5.92401 3.46065 4.43019 0.031679 0.145003 0.005461
2.54579 5.07390 7.04878 0.050254 -0.187976 0.080734
5.61727 6.62068 3.98776 -0.052386 -0.008915 0.025152
3.39659 1.05499 6.51044 0.020780 -0.043299 -0.035587
2.15244 2.19158 4.71477 0.034617 -0.005753 -0.001127
6.47968 2.90806 3.16557 0.004408 -0.062141 0.027014
6.92393 3.44876 5.53793 0.037180 0.019120 -0.041902
1.11452 5.17185 7.42556 -0.152996 0.004288 -0.011012
3.40682 5.55667 8.15857 0.050075 -0.011999 0.016213
4.32064 7.32810 4.19927 0.125295 -0.030969 -0.094608
6.09146 6.91424 2.60006 0.067743 -0.008189 0.055962
6.60493 7.11706 4.99838 -0.005549 -0.015785 -0.083525
2.35882 6.66351 5.36739 -0.116103 0.035595 0.074735
-----------------------------------------------------------------------------------
total drift: 0.009788 -0.003836 0.010334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2818947509 eV
energy without entropy= -90.3076716671 energy(sigma->0) = -90.29048706
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.983 0.005 4.221
2 1.231 2.981 0.004 4.217
3 1.234 2.980 0.005 4.218
4 1.242 2.961 0.010 4.213
5 0.670 0.957 0.312 1.939
6 0.669 0.960 0.315 1.944
7 0.673 0.964 0.304 1.942
8 0.685 0.972 0.202 1.860
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 162.398
User time (sec): 161.422
System time (sec): 0.976
Elapsed time (sec): 162.563
Maximum memory used (kb): 894332.
Average memory used (kb): N/A
Minor page faults: 169394
Major page faults: 0
Voluntary context switches: 6151