iterations/neb0_image01_iter122_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:10:12
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 0.467 0.244 0.474- 6 1.64 5 1.64
2 0.553 0.476 0.364- 6 1.64 8 1.64
3 0.330 0.379 0.661- 5 1.64 7 1.64
4 0.268 0.644 0.623- 18 0.97 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.260 0.467- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.683 0.358 0.550- 6 1.49
13 0.118 0.491 0.748- 7 1.48
14 0.337 0.543 0.851- 7 1.49
15 0.391 0.673 0.339- 8 1.49
16 0.623 0.705 0.274- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.351 0.694 0.616- 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)
0.467296270 0.244470660 0.473869970
0.553454960 0.475810780 0.363893710
0.330325850 0.379496150 0.661443700
0.268003160 0.644021100 0.622824990
0.328143290 0.249831400 0.560963790
0.598622460 0.332571900 0.429763560
0.262154070 0.514723140 0.725638120
0.532197470 0.638664870 0.370999760
0.320727970 0.126021480 0.642927620
0.213061600 0.259564080 0.466961140
0.670279050 0.254276890 0.326101870
0.683418780 0.358158250 0.549664100
0.117539710 0.491226610 0.748051610
0.336628700 0.543354790 0.851332750
0.390745730 0.672918610 0.338767450
0.623345460 0.704683900 0.273542020
0.563607440 0.688891010 0.508791490
0.350534140 0.693832340 0.615520360
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)
0.46729627 0.24447066 0.47386997
0.55345496 0.47581078 0.36389371
0.33032585 0.37949615 0.66144370
0.26800316 0.64402110 0.62282499
0.32814329 0.24983140 0.56096379
0.59862246 0.33257190 0.42976356
0.26215407 0.51472314 0.72563812
0.53219747 0.63866487 0.37099976
0.32072797 0.12602148 0.64292762
0.21306160 0.25956408 0.46696114
0.67027905 0.25427689 0.32610187
0.68341878 0.35815825 0.54966410
0.11753971 0.49122661 0.74805161
0.33662870 0.54335479 0.85133275
0.39074573 0.67291861 0.33876745
0.62334546 0.70468390 0.27354202
0.56360744 0.68889101 0.50879149
0.35053414 0.69383234 0.61552036
position of ions in cartesian coordinates (Angst):
4.67296270 2.44470660 4.73869970
5.53454960 4.75810780 3.63893710
3.30325850 3.79496150 6.61443700
2.68003160 6.44021100 6.22824990
3.28143290 2.49831400 5.60963790
5.98622460 3.32571900 4.29763560
2.62154070 5.14723140 7.25638120
5.32197470 6.38664870 3.70999760
3.20727970 1.26021480 6.42927620
2.13061600 2.59564080 4.66961140
6.70279050 2.54276890 3.26101870
6.83418780 3.58158250 5.49664100
1.17539710 4.91226610 7.48051610
3.36628700 5.43354790 8.51332750
3.90745730 6.72918610 3.38767450
6.23345460 7.04683900 2.73542020
5.63607440 6.88891010 5.08791490
3.50534140 6.93832340 6.15520360
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3665305E+03 (-0.1430000E+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 = 865.43408411
-Hartree energ DENC = -2659.55124832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88462464
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00478622
eigenvalues EBANDS = -271.95694876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.53054343 eV
energy without entropy = 366.53532965 energy(sigma->0) = 366.53213883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631556E+03 (-0.3498974E+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 = 865.43408411
-Hartree energ DENC = -2659.55124832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88462464
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00299359
eigenvalues EBANDS = -635.12036892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37490309 eV
energy without entropy = 3.37190949 energy(sigma->0) = 3.37390522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9904138E+02 (-0.9869685E+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 = 865.43408411
-Hartree energ DENC = -2659.55124832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88462464
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02070327
eigenvalues EBANDS = -734.17945711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66647543 eV
energy without entropy = -95.68717870 energy(sigma->0) = -95.67337652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4554426E+01 (-0.4544740E+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 = 865.43408411
-Hartree energ DENC = -2659.55124832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88462464
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02714968
eigenvalues EBANDS = -738.74032917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22090108 eV
energy without entropy = -100.24805076 energy(sigma->0) = -100.22995097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9064834E-01 (-0.9059693E-01)
number of electron 49.9999985 magnetization
augmentation part 2.6733089 magnetization
Broyden mixing:
rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2659.55124832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88462464
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02669353
eigenvalues EBANDS = -738.83052135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31154942 eV
energy without entropy = -100.33824294 energy(sigma->0) = -100.32044726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8626908E+01 (-0.3110745E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1098497 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2762.51305144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65286066
PAW double counting = 3107.13663470 -3045.55269381
entropy T*S EENTRO = 0.01868014
eigenvalues EBANDS = -632.49630705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68464148 eV
energy without entropy = -91.70332163 energy(sigma->0) = -91.69086820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8109712E+00 (-0.1824192E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0235022 magnetization
Broyden mixing:
rms(total) = 0.48398E+00 rms(broyden)= 0.48391E+00
rms(prec ) = 0.58972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1382 1.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2788.61976589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74091480
PAW double counting = 4733.13675964 -4671.66364100
entropy T*S EENTRO = 0.01725838
eigenvalues EBANDS = -607.55443152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87367029 eV
energy without entropy = -90.89092867 energy(sigma->0) = -90.87942308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3792445E+00 (-0.5564082E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0464409 magnetization
Broyden mixing:
rms(total) = 0.16742E+00 rms(broyden)= 0.16740E+00
rms(prec ) = 0.22732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2067 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2803.61312306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98442678
PAW double counting = 5452.31251656 -5390.84265323
entropy T*S EENTRO = 0.01665418
eigenvalues EBANDS = -593.42148233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49442580 eV
energy without entropy = -90.51107998 energy(sigma->0) = -90.49997719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8385505E-01 (-0.1356134E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0497486 magnetization
Broyden mixing:
rms(total) = 0.42667E-01 rms(broyden)= 0.42644E-01
rms(prec ) = 0.84351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
2.3735 1.1084 1.1084 1.4961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2819.56816486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01422337
PAW double counting = 5761.85551560 -5700.44169743
entropy T*S EENTRO = 0.01633632
eigenvalues EBANDS = -578.35601905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41057075 eV
energy without entropy = -90.42690707 energy(sigma->0) = -90.41601619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5095659E-02 (-0.4572807E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0387682 magnetization
Broyden mixing:
rms(total) = 0.31611E-01 rms(broyden)= 0.31598E-01
rms(prec ) = 0.53518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
2.2891 2.2891 0.9144 1.1205 1.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2828.26921728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38056061
PAW double counting = 5797.45427519 -5736.05489475
entropy T*S EENTRO = 0.01608163
eigenvalues EBANDS = -570.00151580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40547509 eV
energy without entropy = -90.42155672 energy(sigma->0) = -90.41083563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3903886E-02 (-0.6702669E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0411006 magnetization
Broyden mixing:
rms(total) = 0.13667E-01 rms(broyden)= 0.13665E-01
rms(prec ) = 0.31882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
2.6825 1.9413 1.0260 1.1896 1.2374 1.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2829.24341598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33064780
PAW double counting = 5745.19924386 -5683.76698026
entropy T*S EENTRO = 0.01592713
eigenvalues EBANDS = -569.01403683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40937897 eV
energy without entropy = -90.42530611 energy(sigma->0) = -90.41468802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3578826E-02 (-0.6922910E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0455424 magnetization
Broyden mixing:
rms(total) = 0.12880E-01 rms(broyden)= 0.12870E-01
rms(prec ) = 0.22836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
2.6669 2.5571 0.9502 1.1257 1.1257 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2831.63967522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40093281
PAW double counting = 5743.19611901 -5681.75079594
entropy T*S EENTRO = 0.01575077
eigenvalues EBANDS = -566.70452453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41295780 eV
energy without entropy = -90.42870857 energy(sigma->0) = -90.41820806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2623931E-02 (-0.1498786E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0442253 magnetization
Broyden mixing:
rms(total) = 0.74483E-02 rms(broyden)= 0.74471E-02
rms(prec ) = 0.14451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
3.3526 2.5228 2.0695 0.9325 1.0910 1.0910 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2832.51309052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38914319
PAW double counting = 5725.14021000 -5663.69292589
entropy T*S EENTRO = 0.01576605
eigenvalues EBANDS = -565.82391987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41558173 eV
energy without entropy = -90.43134779 energy(sigma->0) = -90.42083708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2981441E-02 (-0.1377010E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0428250 magnetization
Broyden mixing:
rms(total) = 0.59392E-02 rms(broyden)= 0.59359E-02
rms(prec ) = 0.92873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
4.4113 2.4771 2.3632 1.1431 1.1431 1.0655 0.8980 0.9852 0.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2833.94528029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42413476
PAW double counting = 5735.06052666 -5673.61406402
entropy T*S EENTRO = 0.01570619
eigenvalues EBANDS = -564.42882178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41856317 eV
energy without entropy = -90.43426936 energy(sigma->0) = -90.42379857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1974234E-02 (-0.3652891E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0417979 magnetization
Broyden mixing:
rms(total) = 0.46174E-02 rms(broyden)= 0.46162E-02
rms(prec ) = 0.67556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
5.1158 2.6575 2.3597 1.0768 1.0768 1.4111 1.0706 1.0706 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2834.45601850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43771733
PAW double counting = 5739.44871817 -5678.00507835
entropy T*S EENTRO = 0.01565190
eigenvalues EBANDS = -563.93076326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42053741 eV
energy without entropy = -90.43618931 energy(sigma->0) = -90.42575471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1390693E-02 (-0.8427073E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0438145 magnetization
Broyden mixing:
rms(total) = 0.37584E-02 rms(broyden)= 0.37539E-02
rms(prec ) = 0.51711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
5.9523 3.0590 2.6140 1.8037 1.0202 1.0202 1.1453 1.1453 1.1121 0.9546
0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2834.38141431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42298100
PAW double counting = 5733.69483426 -5672.24656493
entropy T*S EENTRO = 0.01562734
eigenvalues EBANDS = -563.99662677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42192810 eV
energy without entropy = -90.43755544 energy(sigma->0) = -90.42713721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.7763752E-03 (-0.1671316E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0437334 magnetization
Broyden mixing:
rms(total) = 0.23335E-02 rms(broyden)= 0.23331E-02
rms(prec ) = 0.29429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
6.4370 3.0650 2.4844 2.0928 1.0111 1.0111 1.1380 1.1380 0.9862 0.9862
0.9972 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2834.45345303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42288175
PAW double counting = 5735.88748360 -5674.43967576
entropy T*S EENTRO = 0.01564622
eigenvalues EBANDS = -563.92482257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42270447 eV
energy without entropy = -90.43835070 energy(sigma->0) = -90.42791988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1740970E-03 (-0.5478255E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0436290 magnetization
Broyden mixing:
rms(total) = 0.13169E-02 rms(broyden)= 0.13164E-02
rms(prec ) = 0.17350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9219
6.7393 3.3292 2.4918 2.4918 1.6521 1.0357 1.0357 1.1649 1.1649 1.0605
1.0605 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2834.40796342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42000032
PAW double counting = 5735.51064336 -5674.06247319
entropy T*S EENTRO = 0.01564154
eigenvalues EBANDS = -563.96796248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42287857 eV
energy without entropy = -90.43852011 energy(sigma->0) = -90.42809242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2259379E-03 (-0.5848282E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0431094 magnetization
Broyden mixing:
rms(total) = 0.60655E-03 rms(broyden)= 0.60545E-03
rms(prec ) = 0.80307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9270
7.2594 4.0392 2.6484 2.2964 1.6807 1.0106 1.0106 1.1082 1.1082 1.0814
1.0814 0.9633 0.8541 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2834.43298162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42189727
PAW double counting = 5737.88210530 -5676.43457294
entropy T*S EENTRO = 0.01563397
eigenvalues EBANDS = -563.94442179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42310451 eV
energy without entropy = -90.43873847 energy(sigma->0) = -90.42831583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2282769E-04 (-0.5168538E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0430900 magnetization
Broyden mixing:
rms(total) = 0.64623E-03 rms(broyden)= 0.64610E-03
rms(prec ) = 0.79942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9078
7.4108 4.0475 2.6385 2.0427 2.0427 1.0752 1.0752 1.1418 1.1418 1.1669
1.1669 0.9765 0.9240 0.9240 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2834.43063158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42177429
PAW double counting = 5737.83232703 -5676.38484725
entropy T*S EENTRO = 0.01563759
eigenvalues EBANDS = -563.94662272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42312734 eV
energy without entropy = -90.43876493 energy(sigma->0) = -90.42833987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3436882E-04 (-0.6788957E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0431371 magnetization
Broyden mixing:
rms(total) = 0.54260E-03 rms(broyden)= 0.54246E-03
rms(prec ) = 0.68690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9644
7.6787 4.5834 2.7384 2.7384 2.1242 1.4269 1.0304 1.0304 1.1335 1.1335
1.1304 1.1304 0.9106 0.9106 0.8978 0.8322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2834.43035268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42206423
PAW double counting = 5737.08964660 -5675.64230744
entropy T*S EENTRO = 0.01564189
eigenvalues EBANDS = -563.94708960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42316171 eV
energy without entropy = -90.43880359 energy(sigma->0) = -90.42837567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2000440E-04 (-0.3759695E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0431609 magnetization
Broyden mixing:
rms(total) = 0.32270E-03 rms(broyden)= 0.32266E-03
rms(prec ) = 0.40763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9180
7.7559 4.6080 2.7512 2.7512 2.1292 1.7485 1.0305 1.0305 1.0765 1.0765
1.0984 1.0984 0.9736 0.9736 0.8802 0.8802 0.7439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2834.41715973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42141523
PAW double counting = 5736.45801891 -5675.01059920
entropy T*S EENTRO = 0.01563874
eigenvalues EBANDS = -563.95973097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42318171 eV
energy without entropy = -90.43882045 energy(sigma->0) = -90.42839462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2242286E-05 (-0.5062484E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0431609 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.43408411
-Hartree energ DENC = -2834.40954164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42091186
PAW double counting = 5736.31453293 -5674.86696014
entropy T*S EENTRO = 0.01563509
eigenvalues EBANDS = -563.96699735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42318395 eV
energy without entropy = -90.43881904 energy(sigma->0) = -90.42839565
--------------------------------------------------------------------------------------------------------
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 -79.6679 2 -79.7293 3 -79.6809 4 -79.6337 5 -93.1153
6 -93.1087 7 -92.9807 8 -92.8514 9 -39.6557 10 -39.6407
11 -39.6525 12 -39.6352 13 -39.6283 14 -39.6187 15 -39.7439
16 -39.7783 17 -39.8909 18 -43.9829
E-fermi : -5.7931 XC(G=0): -2.6526 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2263 2.00000
2 -24.0296 2.00000
3 -23.6886 2.00000
4 -23.3505 2.00000
5 -14.0944 2.00000
6 -13.4536 2.00000
7 -12.6236 2.00000
8 -11.6002 2.00000
9 -10.5780 2.00000
10 -9.7731 2.00000
11 -9.4539 2.00000
12 -9.3120 2.00000
13 -9.0111 2.00000
14 -8.6206 2.00000
15 -8.4629 2.00000
16 -8.2168 2.00000
17 -7.9111 2.00000
18 -7.7269 2.00000
19 -7.1183 2.00000
20 -6.9381 2.00000
21 -6.7124 2.00000
22 -6.5595 2.00000
23 -6.3444 2.00068
24 -6.2100 2.01205
25 -5.9567 1.98900
26 0.0043 0.00000
27 0.0284 0.00000
28 0.5527 0.00000
29 0.6410 0.00000
30 0.7217 0.00000
31 1.1319 0.00000
32 1.3790 0.00000
33 1.5122 0.00000
34 1.6346 0.00000
35 1.6831 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2268 2.00000
2 -24.0301 2.00000
3 -23.6891 2.00000
4 -23.3510 2.00000
5 -14.0946 2.00000
6 -13.4539 2.00000
7 -12.6241 2.00000
8 -11.6006 2.00000
9 -10.5776 2.00000
10 -9.7729 2.00000
11 -9.4562 2.00000
12 -9.3127 2.00000
13 -9.0110 2.00000
14 -8.6211 2.00000
15 -8.4627 2.00000
16 -8.2167 2.00000
17 -7.9123 2.00000
18 -7.7275 2.00000
19 -7.1208 2.00000
20 -6.9397 2.00000
21 -6.7131 2.00000
22 -6.5604 2.00000
23 -6.3467 2.00064
24 -6.2055 2.01301
25 -5.9609 1.99870
26 0.0248 0.00000
27 0.1464 0.00000
28 0.5680 0.00000
29 0.6690 0.00000
30 0.7685 0.00000
31 0.9385 0.00000
32 1.2780 0.00000
33 1.4424 0.00000
34 1.6494 0.00000
35 1.6972 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2268 2.00000
2 -24.0301 2.00000
3 -23.6890 2.00000
4 -23.3510 2.00000
5 -14.0942 2.00000
6 -13.4537 2.00000
7 -12.6254 2.00000
8 -11.6010 2.00000
9 -10.5756 2.00000
10 -9.7735 2.00000
11 -9.4542 2.00000
12 -9.3142 2.00000
13 -9.0108 2.00000
14 -8.6197 2.00000
15 -8.4669 2.00000
16 -8.2187 2.00000
17 -7.9146 2.00000
18 -7.7269 2.00000
19 -7.1173 2.00000
20 -6.9398 2.00000
21 -6.7134 2.00000
22 -6.5612 2.00000
23 -6.3416 2.00073
24 -6.2107 2.01190
25 -5.9512 1.97517
26 0.0246 0.00000
27 0.0373 0.00000
28 0.5061 0.00000
29 0.6627 0.00000
30 0.9442 0.00000
31 0.9810 0.00000
32 1.1186 0.00000
33 1.4746 0.00000
34 1.5672 0.00000
35 1.7193 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2269 2.00000
2 -24.0301 2.00000
3 -23.6891 2.00000
4 -23.3509 2.00000
5 -14.0947 2.00000
6 -13.4537 2.00000
7 -12.6240 2.00000
8 -11.6010 2.00000
9 -10.5778 2.00000
10 -9.7738 2.00000
11 -9.4554 2.00000
12 -9.3128 2.00000
13 -9.0104 2.00000
14 -8.6200 2.00000
15 -8.4633 2.00000
16 -8.2180 2.00000
17 -7.9121 2.00000
18 -7.7277 2.00000
19 -7.1201 2.00000
20 -6.9367 2.00000
21 -6.7129 2.00000
22 -6.5600 2.00000
23 -6.3467 2.00064
24 -6.2111 2.01182
25 -5.9577 1.99157
26 0.0237 0.00000
27 0.1576 0.00000
28 0.4757 0.00000
29 0.6912 0.00000
30 0.7705 0.00000
31 1.0107 0.00000
32 1.2246 0.00000
33 1.4206 0.00000
34 1.5904 0.00000
35 1.7084 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2268 2.00000
2 -24.0301 2.00000
3 -23.6891 2.00000
4 -23.3509 2.00000
5 -14.0942 2.00000
6 -13.4536 2.00000
7 -12.6255 2.00000
8 -11.6007 2.00000
9 -10.5750 2.00000
10 -9.7729 2.00000
11 -9.4561 2.00000
12 -9.3143 2.00000
13 -9.0102 2.00000
14 -8.6196 2.00000
15 -8.4664 2.00000
16 -8.2179 2.00000
17 -7.9150 2.00000
18 -7.7268 2.00000
19 -7.1193 2.00000
20 -6.9405 2.00000
21 -6.7131 2.00000
22 -6.5615 2.00000
23 -6.3432 2.00070
24 -6.2053 2.01306
25 -5.9547 1.98421
26 0.0357 0.00000
27 0.1240 0.00000
28 0.5879 0.00000
29 0.7153 0.00000
30 0.8425 0.00000
31 1.0256 0.00000
32 1.2009 0.00000
33 1.2943 0.00000
34 1.5278 0.00000
35 1.5595 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2268 2.00000
2 -24.0300 2.00000
3 -23.6890 2.00000
4 -23.3511 2.00000
5 -14.0943 2.00000
6 -13.4534 2.00000
7 -12.6256 2.00000
8 -11.6010 2.00000
9 -10.5752 2.00000
10 -9.7738 2.00000
11 -9.4551 2.00000
12 -9.3145 2.00000
13 -9.0096 2.00000
14 -8.6186 2.00000
15 -8.4670 2.00000
16 -8.2193 2.00000
17 -7.9150 2.00000
18 -7.7271 2.00000
19 -7.1182 2.00000
20 -6.9377 2.00000
21 -6.7132 2.00000
22 -6.5611 2.00000
23 -6.3431 2.00070
24 -6.2110 2.01185
25 -5.9510 1.97469
26 0.0733 0.00000
27 0.1045 0.00000
28 0.5083 0.00000
29 0.6978 0.00000
30 0.8237 0.00000
31 1.0267 0.00000
32 1.1420 0.00000
33 1.3407 0.00000
34 1.4855 0.00000
35 1.7422 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2267 2.00000
2 -24.0301 2.00000
3 -23.6890 2.00000
4 -23.3511 2.00000
5 -14.0947 2.00000
6 -13.4536 2.00000
7 -12.6243 2.00000
8 -11.6008 2.00000
9 -10.5771 2.00000
10 -9.7731 2.00000
11 -9.4570 2.00000
12 -9.3130 2.00000
13 -9.0098 2.00000
14 -8.6198 2.00000
15 -8.4628 2.00000
16 -8.2172 2.00000
17 -7.9127 2.00000
18 -7.7276 2.00000
19 -7.1219 2.00000
20 -6.9376 2.00000
21 -6.7125 2.00000
22 -6.5604 2.00000
23 -6.3483 2.00062
24 -6.2057 2.01297
25 -5.9609 1.99886
26 0.0359 0.00000
27 0.2461 0.00000
28 0.6094 0.00000
29 0.6743 0.00000
30 0.8266 0.00000
31 0.9781 0.00000
32 1.1976 0.00000
33 1.2840 0.00000
34 1.4301 0.00000
35 1.5743 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2264 2.00000
2 -24.0297 2.00000
3 -23.6886 2.00000
4 -23.3506 2.00000
5 -14.0941 2.00000
6 -13.4532 2.00000
7 -12.6254 2.00000
8 -11.6005 2.00000
9 -10.5742 2.00000
10 -9.7729 2.00000
11 -9.4566 2.00000
12 -9.3144 2.00000
13 -9.0086 2.00000
14 -8.6179 2.00000
15 -8.4661 2.00000
16 -8.2181 2.00000
17 -7.9152 2.00000
18 -7.7265 2.00000
19 -7.1196 2.00000
20 -6.9378 2.00000
21 -6.7122 2.00000
22 -6.5612 2.00000
23 -6.3442 2.00069
24 -6.2050 2.01312
25 -5.9541 1.98259
26 0.0792 0.00000
27 0.1826 0.00000
28 0.5834 0.00000
29 0.6510 0.00000
30 0.9419 0.00000
31 1.1047 0.00000
32 1.1606 0.00000
33 1.3039 0.00000
34 1.4837 0.00000
35 1.5542 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
13.676 -16.756 -0.044 -0.021 0.004 0.056 0.026 -0.005
-16.756 20.561 0.056 0.026 -0.005 -0.071 -0.033 0.006
-0.044 0.056 -10.245 0.012 -0.037 12.654 -0.016 0.049
-0.021 0.026 0.012 -10.247 0.061 -0.016 12.657 -0.082
0.004 -0.005 -0.037 0.061 -10.342 0.049 -0.082 12.784
0.056 -0.071 12.654 -0.016 0.049 -15.550 0.021 -0.066
0.026 -0.033 -0.016 12.657 -0.082 0.021 -15.554 0.110
-0.005 0.006 0.049 -0.082 12.784 -0.066 0.110 -15.724
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.155 0.071 -0.013 0.063 0.029 -0.005
0.573 0.140 0.144 0.067 -0.012 0.029 0.013 -0.002
0.155 0.144 2.269 -0.023 0.073 0.281 -0.016 0.050
0.071 0.067 -0.023 2.289 -0.122 -0.016 0.286 -0.084
-0.013 -0.012 0.073 -0.122 2.463 0.050 -0.084 0.413
0.063 0.029 0.281 -0.016 0.050 0.039 -0.005 0.014
0.029 0.013 -0.016 0.286 -0.084 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.084 0.413 0.014 -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 6.14649 963.11613 -103.83059 -59.23519 -37.89698 -587.34167
Hartree 735.75615 1389.55884 709.11965 -59.19775 -18.46913 -424.79840
E(xc) -204.17877 -203.53763 -204.49124 0.06491 -0.02692 -0.31316
Local -1317.27817 -2906.43704 -1201.89682 126.21374 53.78521 999.48892
n-local 17.05759 16.42178 15.98094 0.42550 -0.62333 -0.23328
augment 6.95166 6.52984 8.28527 -0.59499 0.22436 0.48453
Kinetic 745.31514 723.88696 766.38760 -7.43934 2.96753 12.45966
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6968700 -2.9280626 -2.9121244 0.2368807 -0.0392688 -0.2534060
in kB -4.3208639 -4.6912756 -4.6657396 0.3795248 -0.0629156 -0.4060013
external PRESSURE = -4.5592930 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
-----------------------------------------------------------------------------------------------
-.310E+02 0.182E+03 0.604E+02 0.326E+02 -.200E+03 -.689E+02 -.161E+01 0.182E+02 0.850E+01 -.164E-03 -.808E-04 0.371E-03
-.584E+02 -.417E+02 0.136E+03 0.538E+02 0.372E+02 -.151E+03 0.456E+01 0.449E+01 0.148E+02 0.547E-03 0.384E-03 0.276E-03
0.134E+02 0.485E+02 -.125E+03 0.147E+00 -.493E+02 0.133E+03 -.135E+02 0.798E+00 -.771E+01 -.548E-03 -.347E-03 0.338E-04
0.110E+03 -.157E+03 0.230E+02 -.144E+03 0.162E+03 -.399E+02 0.338E+02 -.479E+01 0.170E+02 -.726E-03 0.664E-03 0.266E-03
0.115E+03 0.132E+03 -.101E+01 -.118E+03 -.135E+03 0.749E+00 0.279E+01 0.219E+01 0.268E+00 -.698E-03 -.618E-03 0.190E-03
-.161E+03 0.637E+02 0.177E+02 0.165E+03 -.648E+02 -.171E+02 -.355E+01 0.111E+01 -.661E+00 0.954E-03 -.968E-03 0.511E-03
0.790E+02 -.259E+02 -.146E+03 -.807E+02 0.272E+02 0.149E+03 0.166E+01 -.131E+01 -.290E+01 -.423E-03 0.992E-03 -.884E-05
-.198E+02 -.144E+03 0.431E+02 0.193E+02 0.148E+03 -.432E+02 0.546E+00 -.334E+01 0.104E+00 -.184E-03 0.160E-02 0.566E-04
0.114E+02 0.429E+02 -.250E+02 -.115E+02 -.456E+02 0.267E+02 0.160E+00 0.265E+01 -.176E+01 -.737E-04 -.650E-04 0.214E-04
0.441E+02 0.127E+02 0.284E+02 -.466E+02 -.125E+02 -.304E+02 0.244E+01 -.201E+00 0.201E+01 -.312E-04 -.554E-04 0.879E-04
-.333E+02 0.278E+02 0.325E+02 0.349E+02 -.295E+02 -.348E+02 -.155E+01 0.170E+01 0.225E+01 0.665E-04 -.813E-04 -.119E-04
-.418E+02 0.104E+01 -.315E+02 0.436E+02 -.498E+00 0.341E+02 -.179E+01 -.527E+00 -.253E+01 0.744E-04 -.285E-04 0.553E-04
0.480E+02 0.307E+01 -.205E+02 -.512E+02 -.357E+01 0.210E+02 0.314E+01 0.489E+00 -.486E+00 -.656E-05 0.430E-04 0.147E-04
-.123E+02 -.118E+02 -.465E+02 0.138E+02 0.124E+02 0.492E+02 -.157E+01 -.597E+00 -.267E+01 -.342E-04 0.666E-04 0.370E-04
0.298E+02 -.234E+02 0.229E+02 -.328E+02 0.241E+02 -.236E+02 0.299E+01 -.716E+00 0.673E+00 0.415E-04 0.824E-04 0.101E-04
-.250E+02 -.268E+02 0.281E+02 0.269E+02 0.282E+02 -.302E+02 -.192E+01 -.139E+01 0.206E+01 -.380E-04 0.717E-04 0.379E-05
-.207E+02 -.289E+02 -.246E+02 0.214E+02 0.299E+02 0.273E+02 -.700E+00 -.101E+01 -.273E+01 -.271E-04 0.772E-04 -.529E-05
-.665E+02 -.669E+02 0.148E+01 0.738E+02 0.715E+02 -.230E+01 -.706E+01 -.450E+01 0.799E+00 -.492E-03 -.174E-03 0.775E-04
-----------------------------------------------------------------------------------------------
-.188E+02 -.132E+02 -.270E+02 0.284E-13 0.142E-13 -.240E-13 0.188E+02 0.132E+02 0.270E+02 -.176E-02 0.156E-02 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67296 2.44471 4.73870 -0.028296 -0.002173 0.015351
5.53455 4.75811 3.63894 0.003943 -0.022714 -0.021815
3.30326 3.79496 6.61444 0.016847 0.004450 0.011313
2.68003 6.44021 6.22825 -0.171900 -0.120565 0.049476
3.28143 2.49831 5.60964 -0.015610 -0.001917 0.004236
5.98622 3.32572 4.29764 -0.000444 0.019377 -0.014592
2.62154 5.14723 7.25638 -0.011310 0.020826 -0.005944
5.32197 6.38665 3.71000 -0.009460 0.024018 -0.020974
3.20728 1.26021 6.42928 0.012573 -0.012959 0.000240
2.13062 2.59564 4.66961 -0.009122 0.009246 -0.004869
6.70279 2.54277 3.26102 0.011380 -0.000367 -0.008539
6.83419 3.58158 5.49664 0.004292 0.016503 -0.000511
1.17540 4.91227 7.48052 -0.056653 -0.017054 0.016331
3.36629 5.43355 8.51333 0.007813 0.000622 0.004372
3.90746 6.72919 3.38767 0.023326 -0.031524 -0.013041
6.23345 7.04684 2.73542 0.033200 0.010801 -0.001624
5.63607 6.88891 5.08791 -0.010988 0.005410 0.013334
3.50534 6.93832 6.15520 0.200408 0.098020 -0.022744
-----------------------------------------------------------------------------------
total drift: 0.012761 0.017677 -0.002683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4231839519 eV
energy without entropy= -90.4388190377 energy(sigma->0) = -90.42839565
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.232 2.979 0.005 4.216
3 1.234 2.978 0.004 4.217
4 1.245 2.947 0.011 4.203
5 0.671 0.958 0.307 1.936
6 0.671 0.958 0.309 1.937
7 0.674 0.963 0.301 1.938
8 0.686 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.510
User time (sec): 160.643
System time (sec): 0.868
Elapsed time (sec): 161.696
Maximum memory used (kb): 886280.
Average memory used (kb): N/A
Minor page faults: 174865
Major page faults: 0
Voluntary context switches: 3225