iterations/neb0_image02_iter72_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:50:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.476- 5 1.64 6 1.65
2 0.542 0.475 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.662- 5 1.64 7 1.64
4 0.281 0.636 0.599- 18 0.96 7 1.66
5 0.330 0.244 0.564- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.595 0.331 0.432- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.530 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.323 0.122 0.650- 5 1.49
10 0.214 0.251 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.340 0.557 0.838- 7 1.49
15 0.388 0.679 0.357- 8 1.49
16 0.616 0.698 0.274- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.710 0.616- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468268160 0.236631080 0.476421800
0.542412650 0.474897340 0.374565320
0.330630060 0.375373000 0.662203610
0.280825780 0.635895200 0.599338050
0.329688480 0.243903530 0.564377240
0.595454520 0.330895330 0.431535570
0.266525010 0.516905340 0.714897480
0.529823430 0.639056300 0.379960900
0.323340270 0.122465700 0.649774320
0.213519450 0.251336120 0.471859320
0.666280680 0.260176480 0.321687220
0.682666160 0.354328220 0.550180780
0.121392270 0.496292040 0.736991010
0.339786380 0.557189590 0.838323450
0.387688150 0.678507120 0.356954880
0.615815380 0.697797900 0.273667900
0.577007720 0.691042500 0.512396670
0.338961590 0.709825200 0.615922440
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)
0.46826816 0.23663108 0.47642180
0.54241265 0.47489734 0.37456532
0.33063006 0.37537300 0.66220361
0.28082578 0.63589520 0.59933805
0.32968848 0.24390353 0.56437724
0.59545452 0.33089533 0.43153557
0.26652501 0.51690534 0.71489748
0.52982343 0.63905630 0.37996090
0.32334027 0.12246570 0.64977432
0.21351945 0.25133612 0.47185932
0.66628068 0.26017648 0.32168722
0.68266616 0.35432822 0.55018078
0.12139227 0.49629204 0.73699101
0.33978638 0.55718959 0.83832345
0.38768815 0.67850712 0.35695488
0.61581538 0.69779790 0.27366790
0.57700772 0.69104250 0.51239667
0.33896159 0.70982520 0.61592244
position of ions in cartesian coordinates (Angst):
4.68268160 2.36631080 4.76421800
5.42412650 4.74897340 3.74565320
3.30630060 3.75373000 6.62203610
2.80825780 6.35895200 5.99338050
3.29688480 2.43903530 5.64377240
5.95454520 3.30895330 4.31535570
2.66525010 5.16905340 7.14897480
5.29823430 6.39056300 3.79960900
3.23340270 1.22465700 6.49774320
2.13519450 2.51336120 4.71859320
6.66280680 2.60176480 3.21687220
6.82666160 3.54328220 5.50180780
1.21392270 4.96292040 7.36991010
3.39786380 5.57189590 8.38323450
3.87688150 6.78507120 3.56954880
6.15815380 6.97797900 2.73667900
5.77007720 6.91042500 5.12396670
3.38961590 7.09825200 6.15922440
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1334
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3653228E+03 (-0.1433041E+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 = 909.35814568
-Hartree energ DENC = -2703.13411222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93294675
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00263189
eigenvalues EBANDS = -273.55639239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.32277392 eV
energy without entropy = 365.32540581 energy(sigma->0) = 365.32365122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3612074E+03 (-0.3465143E+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 = 909.35814568
-Hartree energ DENC = -2703.13411222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93294675
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00432733
eigenvalues EBANDS = -634.77073287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.11539266 eV
energy without entropy = 4.11106533 energy(sigma->0) = 4.11395022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9982995E+02 (-0.9949801E+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 = 909.35814568
-Hartree energ DENC = -2703.13411222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93294675
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837606
eigenvalues EBANDS = -734.61473509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71456082 eV
energy without entropy = -95.73293689 energy(sigma->0) = -95.72068618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4476327E+01 (-0.4465882E+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 = 909.35814568
-Hartree energ DENC = -2703.13411222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93294675
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02590803
eigenvalues EBANDS = -739.09859452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19088829 eV
energy without entropy = -100.21679632 energy(sigma->0) = -100.19952430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8647450E-01 (-0.8643148E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6761729 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2703.13411222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93294675
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02543491
eigenvalues EBANDS = -739.18459591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27736279 eV
energy without entropy = -100.30279771 energy(sigma->0) = -100.28584110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8630942E+01 (-0.3104661E+01)
number of electron 49.9999972 magnetization
augmentation part 2.1145376 magnetization
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11697E+01
rms(prec ) = 0.13042E+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 = 909.35814568
-Hartree energ DENC = -2806.31247348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68577121
PAW double counting = 3103.97822105 -3042.39593986
entropy T*S EENTRO = 0.02023370
eigenvalues EBANDS = -632.61552980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64642030 eV
energy without entropy = -91.66665400 energy(sigma->0) = -91.65316486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8216678E+00 (-0.1843197E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0258023 magnetization
Broyden mixing:
rms(total) = 0.48348E+00 rms(broyden)= 0.48341E+00
rms(prec ) = 0.59124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
1.1431 1.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2832.78513882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78254010
PAW double counting = 4732.52629574 -4671.06170730
entropy T*S EENTRO = 0.01897879
eigenvalues EBANDS = -607.29901787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82475248 eV
energy without entropy = -90.84373127 energy(sigma->0) = -90.83107874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3875443E+00 (-0.5568578E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0491025 magnetization
Broyden mixing:
rms(total) = 0.16958E+00 rms(broyden)= 0.16957E+00
rms(prec ) = 0.23225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2032 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2847.83799272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01218902
PAW double counting = 5435.52735884 -5374.06523611
entropy T*S EENTRO = 0.01784980
eigenvalues EBANDS = -593.08467391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43720820 eV
energy without entropy = -90.45505800 energy(sigma->0) = -90.44315813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9150020E-01 (-0.1403651E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0524402 magnetization
Broyden mixing:
rms(total) = 0.43225E-01 rms(broyden)= 0.43202E-01
rms(prec ) = 0.87282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
2.3723 1.1067 1.1067 1.4761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2864.23434465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05834993
PAW double counting = 5744.65004053 -5683.24493304
entropy T*S EENTRO = 0.01761448
eigenvalues EBANDS = -577.58573211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34570800 eV
energy without entropy = -90.36332248 energy(sigma->0) = -90.35157949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6537713E-02 (-0.4750441E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0415343 magnetization
Broyden mixing:
rms(total) = 0.32189E-01 rms(broyden)= 0.32176E-01
rms(prec ) = 0.55166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
2.2980 2.2980 0.9132 1.1191 1.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2873.25055224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43206090
PAW double counting = 5778.26885712 -5716.87760570
entropy T*S EENTRO = 0.01731380
eigenvalues EBANDS = -568.92254104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33917028 eV
energy without entropy = -90.35648408 energy(sigma->0) = -90.34494155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3768205E-02 (-0.7335397E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0439483 magnetization
Broyden mixing:
rms(total) = 0.14270E-01 rms(broyden)= 0.14268E-01
rms(prec ) = 0.32979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
2.7026 1.9384 1.0277 1.2003 1.2342 1.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2874.43792184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38572512
PAW double counting = 5724.62613101 -5663.20107084
entropy T*S EENTRO = 0.01722621
eigenvalues EBANDS = -567.72632503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34293849 eV
energy without entropy = -90.36016470 energy(sigma->0) = -90.34868056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3447870E-02 (-0.7063613E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0480843 magnetization
Broyden mixing:
rms(total) = 0.13172E-01 rms(broyden)= 0.13163E-01
rms(prec ) = 0.23463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
2.7152 2.5771 0.9542 1.1400 1.1400 1.0964 1.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2876.92764799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45724277
PAW double counting = 5723.44232240 -5662.00418284
entropy T*S EENTRO = 0.01723349
eigenvalues EBANDS = -565.32465106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34638636 eV
energy without entropy = -90.36361984 energy(sigma->0) = -90.35213085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2655470E-02 (-0.1485932E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0470356 magnetization
Broyden mixing:
rms(total) = 0.78276E-02 rms(broyden)= 0.78265E-02
rms(prec ) = 0.15112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
3.4737 2.5249 2.1421 0.9327 1.0916 1.0916 1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2877.72159274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43871844
PAW double counting = 5704.19664042 -5642.75493247
entropy T*S EENTRO = 0.01714377
eigenvalues EBANDS = -564.51831612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34904183 eV
energy without entropy = -90.36618560 energy(sigma->0) = -90.35475642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3148554E-02 (-0.1376060E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0456465 magnetization
Broyden mixing:
rms(total) = 0.57073E-02 rms(broyden)= 0.57045E-02
rms(prec ) = 0.91783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
4.3951 2.4345 2.4345 1.1418 1.1418 1.0518 0.8809 0.9986 0.9986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2879.25759048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47786289
PAW double counting = 5716.40750142 -5654.96650242
entropy T*S EENTRO = 0.01703334
eigenvalues EBANDS = -563.02379200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35219038 eV
energy without entropy = -90.36922372 energy(sigma->0) = -90.35786816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2358810E-02 (-0.3977765E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0446811 magnetization
Broyden mixing:
rms(total) = 0.42957E-02 rms(broyden)= 0.42945E-02
rms(prec ) = 0.63901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8031
5.3431 2.7082 2.2605 1.5546 1.0723 1.0723 1.0928 1.0928 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2879.77242816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49084928
PAW double counting = 5721.09570949 -5659.65794208
entropy T*S EENTRO = 0.01703889
eigenvalues EBANDS = -562.52107348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35454919 eV
energy without entropy = -90.37158809 energy(sigma->0) = -90.36022882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1434924E-02 (-0.6635916E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0465063 magnetization
Broyden mixing:
rms(total) = 0.33474E-02 rms(broyden)= 0.33437E-02
rms(prec ) = 0.46759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8940
5.9139 2.9969 2.6385 1.8592 1.0420 1.0420 1.1516 1.1516 1.2374 0.9004
0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2879.65514705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47329800
PAW double counting = 5714.33522299 -5652.89314552
entropy T*S EENTRO = 0.01705246
eigenvalues EBANDS = -562.62656188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35598412 eV
energy without entropy = -90.37303658 energy(sigma->0) = -90.36166827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.8578298E-03 (-0.1858387E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0464343 magnetization
Broyden mixing:
rms(total) = 0.17767E-02 rms(broyden)= 0.17760E-02
rms(prec ) = 0.22791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
6.4525 3.0978 2.5261 2.0578 1.0312 1.0312 1.1384 1.1384 1.1902 0.9289
0.9289 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2879.74686285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47476261
PAW double counting = 5717.23467297 -5655.79318998
entropy T*S EENTRO = 0.01702095
eigenvalues EBANDS = -562.53654253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35684195 eV
energy without entropy = -90.37386290 energy(sigma->0) = -90.36251560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1454624E-03 (-0.3859134E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0462492 magnetization
Broyden mixing:
rms(total) = 0.94883E-03 rms(broyden)= 0.94844E-03
rms(prec ) = 0.12978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9052
6.7221 3.3220 2.4781 2.4781 1.5618 1.0139 1.0139 1.1229 1.1229 1.0645
1.0645 0.9017 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2879.72367906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47353502
PAW double counting = 5717.32043102 -5655.87896405
entropy T*S EENTRO = 0.01702319
eigenvalues EBANDS = -562.55863041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35698741 eV
energy without entropy = -90.37401060 energy(sigma->0) = -90.36266181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.1932059E-03 (-0.3224701E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0459715 magnetization
Broyden mixing:
rms(total) = 0.42197E-03 rms(broyden)= 0.42131E-03
rms(prec ) = 0.61485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9383
7.3726 4.0774 2.6523 2.2941 1.6952 1.0164 1.0164 1.1112 1.1112 1.0680
1.0680 0.9538 0.8496 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2879.72284972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47371639
PAW double counting = 5718.36728714 -5656.92607763
entropy T*S EENTRO = 0.01701518
eigenvalues EBANDS = -562.55956885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35718061 eV
energy without entropy = -90.37419579 energy(sigma->0) = -90.36285234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3935276E-04 (-0.3245758E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0459269 magnetization
Broyden mixing:
rms(total) = 0.45650E-03 rms(broyden)= 0.45644E-03
rms(prec ) = 0.59820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9703
7.5475 4.1604 2.6205 2.2157 2.2157 1.0383 1.0383 1.2098 1.2098 1.2335
1.2335 1.0204 0.9157 0.9480 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2879.71869633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47367171
PAW double counting = 5718.49762955 -5657.05649125
entropy T*S EENTRO = 0.01701665
eigenvalues EBANDS = -562.56364717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35721997 eV
energy without entropy = -90.37423662 energy(sigma->0) = -90.36289218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5093565E-04 (-0.7456343E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0459335 magnetization
Broyden mixing:
rms(total) = 0.18195E-03 rms(broyden)= 0.18181E-03
rms(prec ) = 0.24451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9904
7.7712 4.6506 2.7332 2.7332 2.1889 1.6630 1.0274 1.0274 1.1298 1.1298
1.0978 1.0978 0.9128 0.9128 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2879.70815548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47343443
PAW double counting = 5717.79798641 -5656.35686500
entropy T*S EENTRO = 0.01702294
eigenvalues EBANDS = -562.57399108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35727090 eV
energy without entropy = -90.37429384 energy(sigma->0) = -90.36294521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1001615E-04 (-0.3829978E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0460219 magnetization
Broyden mixing:
rms(total) = 0.24948E-03 rms(broyden)= 0.24935E-03
rms(prec ) = 0.31222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9415
7.7959 4.8064 2.7933 2.7933 2.1110 1.7426 1.0664 1.0664 1.0594 1.0594
1.0814 1.0814 0.9463 0.9463 0.9051 0.9051 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2879.69656113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47277461
PAW double counting = 5717.49133194 -5656.05007180
entropy T*S EENTRO = 0.01702126
eigenvalues EBANDS = -562.58507267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35728092 eV
energy without entropy = -90.37430218 energy(sigma->0) = -90.36295467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1269580E-05 (-0.6090374E-07)
number of electron 49.9999972 magnetization
augmentation part 2.0460219 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.35814568
-Hartree energ DENC = -2879.69789663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47282003
PAW double counting = 5717.56324317 -5656.12200902
entropy T*S EENTRO = 0.01701910
eigenvalues EBANDS = -562.58375572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35728219 eV
energy without entropy = -90.37430129 energy(sigma->0) = -90.36295522
--------------------------------------------------------------------------------------------------------
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 -79.6472 2 -79.6224 3 -79.7118 4 -79.6457 5 -93.1172
6 -93.0693 7 -93.0509 8 -92.6893 9 -39.6793 10 -39.6488
11 -39.6329 12 -39.5995 13 -39.6198 14 -39.7142 15 -39.5563
16 -39.5901 17 -39.7172 18 -44.1899
E-fermi : -5.7479 XC(G=0): -2.6451 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2573 2.00000
2 -24.0145 2.00000
3 -23.6631 2.00000
4 -23.3350 2.00000
5 -14.0627 2.00000
6 -13.4415 2.00000
7 -12.5668 2.00000
8 -11.5574 2.00000
9 -10.4894 2.00000
10 -9.8692 2.00000
11 -9.4501 2.00000
12 -9.3385 2.00000
13 -8.9415 2.00000
14 -8.5944 2.00000
15 -8.5083 2.00000
16 -8.1862 2.00000
17 -7.8246 2.00000
18 -7.5885 2.00000
19 -7.1066 2.00000
20 -6.9137 2.00000
21 -6.8156 2.00000
22 -6.4290 2.00002
23 -6.2710 2.00136
24 -6.1463 2.01640
25 -5.9094 1.98387
26 0.0091 0.00000
27 0.0842 0.00000
28 0.5981 0.00000
29 0.6328 0.00000
30 0.7188 0.00000
31 1.1884 0.00000
32 1.3666 0.00000
33 1.5278 0.00000
34 1.5829 0.00000
35 1.7816 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2578 2.00000
2 -24.0149 2.00000
3 -23.6635 2.00000
4 -23.3356 2.00000
5 -14.0629 2.00000
6 -13.4418 2.00000
7 -12.5673 2.00000
8 -11.5579 2.00000
9 -10.4888 2.00000
10 -9.8696 2.00000
11 -9.4516 2.00000
12 -9.3397 2.00000
13 -8.9414 2.00000
14 -8.5949 2.00000
15 -8.5079 2.00000
16 -8.1864 2.00000
17 -7.8256 2.00000
18 -7.5889 2.00000
19 -7.1090 2.00000
20 -6.9151 2.00000
21 -6.8168 2.00000
22 -6.4304 2.00002
23 -6.2726 2.00131
24 -6.1418 2.01762
25 -5.9136 1.99405
26 0.0706 0.00000
27 0.1845 0.00000
28 0.5242 0.00000
29 0.6959 0.00000
30 0.7514 0.00000
31 0.9530 0.00000
32 1.3034 0.00000
33 1.4721 0.00000
34 1.6366 0.00000
35 1.7532 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2579 2.00000
2 -24.0150 2.00000
3 -23.6635 2.00000
4 -23.3356 2.00000
5 -14.0622 2.00000
6 -13.4416 2.00000
7 -12.5694 2.00000
8 -11.5581 2.00000
9 -10.4860 2.00000
10 -9.8688 2.00000
11 -9.4499 2.00000
12 -9.3436 2.00000
13 -8.9409 2.00000
14 -8.5945 2.00000
15 -8.5124 2.00000
16 -8.1877 2.00000
17 -7.8271 2.00000
18 -7.5877 2.00000
19 -7.1072 2.00000
20 -6.9122 2.00000
21 -6.8127 2.00000
22 -6.4349 2.00001
23 -6.2706 2.00137
24 -6.1464 2.01637
25 -5.9034 1.96819
26 0.0047 0.00000
27 0.1236 0.00000
28 0.5085 0.00000
29 0.6448 0.00000
30 0.9784 0.00000
31 1.0055 0.00000
32 1.1180 0.00000
33 1.5591 0.00000
34 1.5889 0.00000
35 1.6717 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2579 2.00000
2 -24.0150 2.00000
3 -23.6635 2.00000
4 -23.3355 2.00000
5 -14.0630 2.00000
6 -13.4416 2.00000
7 -12.5674 2.00000
8 -11.5581 2.00000
9 -10.4893 2.00000
10 -9.8699 2.00000
11 -9.4516 2.00000
12 -9.3384 2.00000
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14 -8.5944 2.00000
15 -8.5086 2.00000
16 -8.1865 2.00000
17 -7.8259 2.00000
18 -7.5894 2.00000
19 -7.1091 2.00000
20 -6.9115 2.00000
21 -6.8168 2.00000
22 -6.4308 2.00002
23 -6.2718 2.00133
24 -6.1469 2.01625
25 -5.9107 1.98708
26 0.0782 0.00000
27 0.1692 0.00000
28 0.5056 0.00000
29 0.6794 0.00000
30 0.7226 0.00000
31 1.0731 0.00000
32 1.2491 0.00000
33 1.4820 0.00000
34 1.6205 0.00000
35 1.6952 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2578 2.00000
2 -24.0150 2.00000
3 -23.6635 2.00000
4 -23.3355 2.00000
5 -14.0622 2.00000
6 -13.4416 2.00000
7 -12.5694 2.00000
8 -11.5579 2.00000
9 -10.4851 2.00000
10 -9.8688 2.00000
11 -9.4509 2.00000
12 -9.3443 2.00000
13 -8.9402 2.00000
14 -8.5944 2.00000
15 -8.5116 2.00000
16 -8.1872 2.00000
17 -7.8275 2.00000
18 -7.5874 2.00000
19 -7.1084 2.00000
20 -6.9133 2.00000
21 -6.8130 2.00000
22 -6.4353 2.00001
23 -6.2716 2.00134
24 -6.1409 2.01788
25 -5.9071 1.97819
26 0.0427 0.00000
27 0.2022 0.00000
28 0.5796 0.00000
29 0.6583 0.00000
30 0.8343 0.00000
31 1.0688 0.00000
32 1.1893 0.00000
33 1.3386 0.00000
34 1.5217 0.00000
35 1.6039 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2577 2.00000
2 -24.0149 2.00000
3 -23.6635 2.00000
4 -23.3357 2.00000
5 -14.0623 2.00000
6 -13.4414 2.00000
7 -12.5695 2.00000
8 -11.5583 2.00000
9 -10.4855 2.00000
10 -9.8693 2.00000
11 -9.4509 2.00000
12 -9.3431 2.00000
13 -8.9404 2.00000
14 -8.5939 2.00000
15 -8.5123 2.00000
16 -8.1875 2.00000
17 -7.8277 2.00000
18 -7.5879 2.00000
19 -7.1085 2.00000
20 -6.9096 2.00000
21 -6.8130 2.00000
22 -6.4359 2.00001
23 -6.2710 2.00136
24 -6.1461 2.01645
25 -5.9036 1.96870
26 0.0717 0.00000
27 0.1801 0.00000
28 0.4824 0.00000
29 0.6859 0.00000
30 0.8305 0.00000
31 1.0374 0.00000
32 1.2079 0.00000
33 1.4238 0.00000
34 1.5301 0.00000
35 1.6940 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2578 2.00000
2 -24.0149 2.00000
3 -23.6634 2.00000
4 -23.3356 2.00000
5 -14.0629 2.00000
6 -13.4417 2.00000
7 -12.5675 2.00000
8 -11.5581 2.00000
9 -10.4883 2.00000
10 -9.8699 2.00000
11 -9.4525 2.00000
12 -9.3390 2.00000
13 -8.9410 2.00000
14 -8.5943 2.00000
15 -8.5077 2.00000
16 -8.1863 2.00000
17 -7.8264 2.00000
18 -7.5891 2.00000
19 -7.1107 2.00000
20 -6.9125 2.00000
21 -6.8170 2.00000
22 -6.4314 2.00001
23 -6.2727 2.00131
24 -6.1414 2.01772
25 -5.9140 1.99505
26 0.0919 0.00000
27 0.2727 0.00000
28 0.5787 0.00000
29 0.6530 0.00000
30 0.8417 0.00000
31 0.9710 0.00000
32 1.2079 0.00000
33 1.3349 0.00000
34 1.4790 0.00000
35 1.6831 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2575 2.00000
2 -24.0144 2.00000
3 -23.6630 2.00000
4 -23.3352 2.00000
5 -14.0621 2.00000
6 -13.4413 2.00000
7 -12.5692 2.00000
8 -11.5577 2.00000
9 -10.4844 2.00000
10 -9.8690 2.00000
11 -9.4516 2.00000
12 -9.3434 2.00000
13 -8.9394 2.00000
14 -8.5933 2.00000
15 -8.5110 2.00000
16 -8.1868 2.00000
17 -7.8278 2.00000
18 -7.5870 2.00000
19 -7.1096 2.00000
20 -6.9103 2.00000
21 -6.8124 2.00000
22 -6.4360 2.00001
23 -6.2713 2.00135
24 -6.1402 2.01807
25 -5.9068 1.97725
26 0.0966 0.00000
27 0.2475 0.00000
28 0.5749 0.00000
29 0.5990 0.00000
30 0.9328 0.00000
31 1.1282 0.00000
32 1.1866 0.00000
33 1.3397 0.00000
34 1.4882 0.00000
35 1.6622 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
13.672 -16.751 -0.047 -0.021 0.006 0.060 0.026 -0.008
-16.751 20.554 0.060 0.027 -0.008 -0.076 -0.033 0.010
-0.047 0.060 -10.245 0.012 -0.037 12.654 -0.016 0.049
-0.021 0.027 0.012 -10.244 0.061 -0.016 12.654 -0.082
0.006 -0.008 -0.037 0.061 -10.334 0.049 -0.082 12.774
0.060 -0.076 12.654 -0.016 0.049 -15.549 0.021 -0.066
0.026 -0.033 -0.016 12.654 -0.082 0.021 -15.549 0.110
-0.008 0.010 0.049 -0.082 12.774 -0.066 0.110 -15.710
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.166 0.072 -0.021 0.067 0.029 -0.008
0.571 0.140 0.154 0.068 -0.019 0.031 0.013 -0.004
0.166 0.154 2.275 -0.024 0.073 0.285 -0.016 0.051
0.072 0.068 -0.024 2.287 -0.120 -0.016 0.287 -0.084
-0.021 -0.019 0.073 -0.120 2.450 0.051 -0.084 0.407
0.067 0.031 0.285 -0.016 0.051 0.040 -0.005 0.014
0.029 0.013 -0.016 0.287 -0.084 -0.005 0.042 -0.023
-0.008 -0.004 0.051 -0.084 0.407 0.014 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.66119 1071.95668 -132.93945 -51.04398 -40.58317 -589.52184
Hartree 731.59272 1463.53096 684.59005 -58.09619 -30.63184 -435.07691
E(xc) -204.38372 -203.42772 -204.49254 0.10540 0.01174 -0.26068
Local -1287.37314 -3079.54183 -1147.51239 118.53679 73.08787 1016.63183
n-local 17.02728 16.21432 15.63590 0.28545 -0.27069 -0.25516
augment 7.56259 6.01560 8.24548 -0.67006 -0.06643 0.22743
Kinetic 755.09096 714.97910 766.11937 -8.63114 -1.35690 7.93649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6114434 -2.7398209 -2.8205200 0.4862769 0.1905721 -0.3188354
in kB -4.1839954 -4.3896789 -4.5189732 0.7791019 0.3053302 -0.5108309
external PRESSURE = -4.3642158 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
-----------------------------------------------------------------------------------------------
-.370E+02 0.189E+03 0.612E+02 0.394E+02 -.209E+03 -.697E+02 -.245E+01 0.194E+02 0.854E+01 -.768E-05 -.482E-03 0.296E-03
-.515E+02 -.427E+02 0.135E+03 0.435E+02 0.387E+02 -.148E+03 0.806E+01 0.401E+01 0.128E+02 0.579E-03 0.445E-03 0.418E-03
0.200E+02 0.526E+02 -.139E+03 -.742E+01 -.546E+02 0.148E+03 -.125E+02 0.199E+01 -.917E+01 -.262E-03 -.274E-03 0.175E-03
0.104E+03 -.139E+03 0.412E+02 -.127E+03 0.130E+03 -.704E+02 0.226E+02 0.830E+01 0.293E+02 -.361E-03 0.501E-03 0.139E-05
0.114E+03 0.135E+03 -.554E+01 -.117E+03 -.137E+03 0.529E+01 0.283E+01 0.210E+01 0.222E+00 -.424E-03 -.441E-03 0.182E-03
-.165E+03 0.629E+02 0.251E+02 0.169E+03 -.635E+02 -.247E+02 -.353E+01 0.606E+00 -.442E+00 0.768E-03 -.816E-03 0.340E-03
0.835E+02 -.392E+02 -.148E+03 -.853E+02 0.406E+02 0.151E+03 0.185E+01 -.122E+01 -.317E+01 -.203E-03 0.566E-03 -.856E-04
-.299E+02 -.144E+03 0.466E+02 0.296E+02 0.148E+03 -.470E+02 0.218E+00 -.368E+01 0.329E+00 -.490E-04 0.126E-02 0.821E-04
0.111E+02 0.424E+02 -.266E+02 -.112E+02 -.450E+02 0.285E+02 0.137E+00 0.259E+01 -.184E+01 -.469E-04 -.745E-04 0.104E-04
0.448E+02 0.139E+02 0.277E+02 -.473E+02 -.137E+02 -.298E+02 0.247E+01 -.158E+00 0.198E+01 -.461E-04 -.565E-04 0.483E-04
-.333E+02 0.256E+02 0.347E+02 0.348E+02 -.271E+02 -.371E+02 -.152E+01 0.152E+01 0.238E+01 0.781E-04 -.105E-03 -.136E-04
-.430E+02 0.156E+01 -.308E+02 0.449E+02 -.107E+01 0.333E+02 -.183E+01 -.491E+00 -.250E+01 0.935E-04 -.432E-04 0.558E-04
0.486E+02 0.852E+00 -.204E+02 -.518E+02 -.130E+01 0.209E+02 0.315E+01 0.429E+00 -.469E+00 -.284E-04 0.116E-04 0.178E-04
-.118E+02 -.153E+02 -.467E+02 0.133E+02 0.161E+02 0.493E+02 -.154E+01 -.833E+00 -.261E+01 -.815E-05 0.482E-04 0.490E-04
0.282E+02 -.255E+02 0.243E+02 -.311E+02 0.263E+02 -.247E+02 0.302E+01 -.793E+00 0.453E+00 0.299E-04 0.116E-03 0.280E-04
-.245E+02 -.255E+02 0.308E+02 0.264E+02 0.268E+02 -.331E+02 -.180E+01 -.124E+01 0.223E+01 -.114E-04 0.106E-03 0.686E-05
-.249E+02 -.288E+02 -.243E+02 0.259E+02 0.298E+02 0.270E+02 -.998E+00 -.105E+01 -.265E+01 -.264E-04 0.959E-04 -.109E-04
-.459E+02 -.886E+02 -.195E+02 0.516E+02 0.960E+02 0.210E+02 -.526E+01 -.691E+01 -.131E+01 -.244E-03 -.217E-03 -.540E-04
-----------------------------------------------------------------------------------------------
-.129E+02 -.246E+02 -.340E+02 -.142E-13 0.142E-13 0.391E-13 0.129E+02 0.246E+02 0.340E+02 -.170E-03 0.641E-03 0.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68268 2.36631 4.76422 -0.005410 0.012178 0.014510
5.42413 4.74897 3.74565 0.006530 0.023942 -0.018609
3.30630 3.75373 6.62204 0.073521 0.068763 0.059282
2.80826 6.35895 5.99338 -0.561573 -0.797287 0.140430
3.29688 2.43904 5.64377 -0.005751 -0.043218 -0.025775
5.95455 3.30895 4.31536 -0.031774 0.053522 -0.002221
2.66525 5.16905 7.14897 -0.004626 0.240075 -0.177956
5.29823 6.39056 3.79961 -0.077933 -0.000463 -0.067272
3.23340 1.22466 6.49774 0.018233 -0.037429 0.000609
2.13519 2.51336 4.71859 -0.026017 -0.008234 -0.044626
6.66281 2.60176 3.21687 -0.004489 -0.015409 0.037503
6.82666 3.54328 5.50181 0.031591 -0.009536 -0.015205
1.21392 4.96292 7.36991 -0.063742 -0.013699 0.045406
3.39786 5.57190 8.38323 -0.020903 -0.022158 -0.009714
3.87688 6.78507 3.56955 0.138643 -0.003048 -0.029670
6.15815 6.97798 2.73668 0.065866 0.017017 -0.051366
5.77008 6.91043 5.12397 -0.042550 -0.012370 -0.004238
3.38962 7.09825 6.15922 0.510383 0.547353 0.148912
-----------------------------------------------------------------------------------
total drift: -0.010493 -0.023577 -0.001083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3572821884 eV
energy without entropy= -90.3743012924 energy(sigma->0) = -90.36295522
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.970 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.981 0.004 4.219
4 1.244 2.953 0.011 4.208
5 0.672 0.959 0.309 1.939
6 0.671 0.957 0.308 1.936
7 0.673 0.958 0.297 1.929
8 0.687 0.976 0.204 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 9.17 15.75 1.14 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 161.951
User time (sec): 160.651
System time (sec): 1.300
Elapsed time (sec): 162.144
Maximum memory used (kb): 892908.
Average memory used (kb): N/A
Minor page faults: 156958
Major page faults: 0
Voluntary context switches: 3619