iterations/neb0_image01_iter174_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 04:36:16
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 0.465 0.254 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.377 0.672- 7 1.64 5 1.65
4 0.268 0.641 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.326 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.251 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.320- 8 1.49
16 0.638 0.707 0.276- 8 1.49
17 0.558 0.686 0.505- 8 1.50
18 0.356 0.678 0.609- 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)
0.464966620 0.254058980 0.476843980
0.556698020 0.476551750 0.353082000
0.325254440 0.377269470 0.671845550
0.267847800 0.641294980 0.628769410
0.327112510 0.250989100 0.566224250
0.597965550 0.335936890 0.427079330
0.256282780 0.513406380 0.732598030
0.537647650 0.639726160 0.362869940
0.326393920 0.124383970 0.644225200
0.210492480 0.259717980 0.473864400
0.667104510 0.250613860 0.327108690
0.684223060 0.366823340 0.544909800
0.109966930 0.493714490 0.750969090
0.327255210 0.540690770 0.860871780
0.399526210 0.676580640 0.320096840
0.638196640 0.707278590 0.276154220
0.557615650 0.685573380 0.504512230
0.355535960 0.677907140 0.609033160
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)
0.46496662 0.25405898 0.47684398
0.55669802 0.47655175 0.35308200
0.32525444 0.37726947 0.67184555
0.26784780 0.64129498 0.62876941
0.32711251 0.25098910 0.56622425
0.59796555 0.33593689 0.42707933
0.25628278 0.51340638 0.73259803
0.53764765 0.63972616 0.36286994
0.32639392 0.12438397 0.64422520
0.21049248 0.25971798 0.47386440
0.66710451 0.25061386 0.32710869
0.68422306 0.36682334 0.54490980
0.10996693 0.49371449 0.75096909
0.32725521 0.54069077 0.86087178
0.39952621 0.67658064 0.32009684
0.63819664 0.70727859 0.27615422
0.55761565 0.68557338 0.50451223
0.35553596 0.67790714 0.60903316
position of ions in cartesian coordinates (Angst):
4.64966620 2.54058980 4.76843980
5.56698020 4.76551750 3.53082000
3.25254440 3.77269470 6.71845550
2.67847800 6.41294980 6.28769410
3.27112510 2.50989100 5.66224250
5.97965550 3.35936890 4.27079330
2.56282780 5.13406380 7.32598030
5.37647650 6.39726160 3.62869940
3.26393920 1.24383970 6.44225200
2.10492480 2.59717980 4.73864400
6.67104510 2.50613860 3.27108690
6.84223060 3.66823340 5.44909800
1.09966930 4.93714490 7.50969090
3.27255210 5.40690770 8.60871780
3.99526210 6.76580640 3.20096840
6.38196640 7.07278590 2.76154220
5.57615650 6.85573380 5.04512230
3.55535960 6.77907140 6.09033160
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4066 (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) : 0.3654934E+03 (-0.1429711E+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 = 838.90611490
-Hartree energ DENC = -2633.71943691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83532777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00085320
eigenvalues EBANDS = -272.25428549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.49339146 eV
energy without entropy = 365.49253826 energy(sigma->0) = 365.49310706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3623415E+03 (-0.3494092E+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 = 838.90611490
-Hartree energ DENC = -2633.71943691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83532777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00311579
eigenvalues EBANDS = -634.59802838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15191116 eV
energy without entropy = 3.14879537 energy(sigma->0) = 3.15087257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9873695E+02 (-0.9838847E+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 = 838.90611490
-Hartree energ DENC = -2633.71943691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83532777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02344065
eigenvalues EBANDS = -733.35530494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58504054 eV
energy without entropy = -95.60848119 energy(sigma->0) = -95.59285409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4625809E+01 (-0.4614800E+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 = 838.90611490
-Hartree energ DENC = -2633.71943691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83532777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03124003
eigenvalues EBANDS = -737.98891308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21084930 eV
energy without entropy = -100.24208933 energy(sigma->0) = -100.22126264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9301419E-01 (-0.9296586E-01)
number of electron 49.9999939 magnetization
augmentation part 2.6726968 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.27296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2633.71943691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83532777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03082029
eigenvalues EBANDS = -738.08150752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30386348 eV
energy without entropy = -100.33468377 energy(sigma->0) = -100.31413691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8626262E+01 (-0.3102403E+01)
number of electron 49.9999948 magnetization
augmentation part 2.1089933 magnetization
Broyden mixing:
rms(total) = 0.11644E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.12964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2736.60690492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60383101
PAW double counting = 3102.25385675 -3040.66522695
entropy T*S EENTRO = 0.02734856
eigenvalues EBANDS = -631.83177206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67760151 eV
energy without entropy = -91.70495008 energy(sigma->0) = -91.68671770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7982018E+00 (-0.1828731E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0223976 magnetization
Broyden mixing:
rms(total) = 0.48377E+00 rms(broyden)= 0.48370E+00
rms(prec ) = 0.58850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.1409 1.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2762.62281589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68725542
PAW double counting = 4718.50738815 -4657.02731095
entropy T*S EENTRO = 0.02704222
eigenvalues EBANDS = -606.99222473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87939968 eV
energy without entropy = -90.90644190 energy(sigma->0) = -90.88841375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3732744E+00 (-0.5468259E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0449561 magnetization
Broyden mixing:
rms(total) = 0.16741E+00 rms(broyden)= 0.16739E+00
rms(prec ) = 0.22639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.1966 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2777.47638390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92544128
PAW double counting = 5434.78328287 -5373.30391312
entropy T*S EENTRO = 0.02402053
eigenvalues EBANDS = -592.99983899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50612523 eV
energy without entropy = -90.53014576 energy(sigma->0) = -90.51413207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8213226E-01 (-0.1295480E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0484511 magnetization
Broyden mixing:
rms(total) = 0.42505E-01 rms(broyden)= 0.42483E-01
rms(prec ) = 0.83335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
2.3829 1.1116 1.1116 1.4884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2793.10777236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93945433
PAW double counting = 5735.90018448 -5674.47516823
entropy T*S EENTRO = 0.02256055
eigenvalues EBANDS = -578.24451784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42399297 eV
energy without entropy = -90.44655353 energy(sigma->0) = -90.43151316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4514381E-02 (-0.4723429E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0376819 magnetization
Broyden mixing:
rms(total) = 0.32697E-01 rms(broyden)= 0.32681E-01
rms(prec ) = 0.54800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
2.2044 2.2044 0.9319 1.1348 1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2801.40651619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29967300
PAW double counting = 5772.81161942 -5711.40213378
entropy T*S EENTRO = 0.02173172
eigenvalues EBANDS = -570.28511885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41947859 eV
energy without entropy = -90.44121031 energy(sigma->0) = -90.42672250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4298583E-02 (-0.9059901E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0422731 magnetization
Broyden mixing:
rms(total) = 0.11502E-01 rms(broyden)= 0.11497E-01
rms(prec ) = 0.31158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.6463 1.9897 1.0116 1.1988 1.1891 1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2801.94762508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22385960
PAW double counting = 5714.57229995 -5653.12671435
entropy T*S EENTRO = 0.02173785
eigenvalues EBANDS = -569.70860124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42377717 eV
energy without entropy = -90.44551502 energy(sigma->0) = -90.43102312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2933158E-02 (-0.6074666E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0443445 magnetization
Broyden mixing:
rms(total) = 0.12740E-01 rms(broyden)= 0.12733E-01
rms(prec ) = 0.23100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.6153 2.6153 0.9531 1.1423 1.1423 1.0475 1.0475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2804.79118111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32266748
PAW double counting = 5722.61763575 -5661.16572044
entropy T*S EENTRO = 0.02143199
eigenvalues EBANDS = -566.97281010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42671033 eV
energy without entropy = -90.44814233 energy(sigma->0) = -90.43385433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2684893E-02 (-0.1443735E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0426645 magnetization
Broyden mixing:
rms(total) = 0.79416E-02 rms(broyden)= 0.79401E-02
rms(prec ) = 0.14849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
3.2431 2.5698 1.9775 0.9372 1.0992 1.0992 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2805.81137573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32031831
PAW double counting = 5706.49777547 -5645.04229607
entropy T*S EENTRO = 0.02125262
eigenvalues EBANDS = -565.95633592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42939523 eV
energy without entropy = -90.45064784 energy(sigma->0) = -90.43647943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3452856E-02 (-0.1762967E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0411976 magnetization
Broyden mixing:
rms(total) = 0.76646E-02 rms(broyden)= 0.76610E-02
rms(prec ) = 0.10803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
4.2373 2.4143 2.4143 1.1705 1.1705 1.0271 0.8929 0.9771 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2807.34465534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36065714
PAW double counting = 5716.85735070 -5655.40146304
entropy T*S EENTRO = 0.02101735
eigenvalues EBANDS = -564.46702099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43284808 eV
energy without entropy = -90.45386544 energy(sigma->0) = -90.43985387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1324412E-02 (-0.2989101E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0406845 magnetization
Broyden mixing:
rms(total) = 0.52444E-02 rms(broyden)= 0.52437E-02
rms(prec ) = 0.75137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
4.6242 2.4936 2.4936 1.0709 1.0709 1.1411 1.1411 1.0371 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2807.74694299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36951936
PAW double counting = 5716.56084961 -5655.10642630
entropy T*S EENTRO = 0.02094859
eigenvalues EBANDS = -564.07338687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43417249 eV
energy without entropy = -90.45512109 energy(sigma->0) = -90.44115536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1368520E-02 (-0.1026065E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0426745 magnetization
Broyden mixing:
rms(total) = 0.39126E-02 rms(broyden)= 0.39070E-02
rms(prec ) = 0.54772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7752
5.4032 2.6699 2.6699 1.5456 1.0556 1.0556 1.0757 1.0757 1.0538 1.0538
0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2807.66369197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35590819
PAW double counting = 5711.76045980 -5650.30270131
entropy T*S EENTRO = 0.02104342
eigenvalues EBANDS = -564.14782524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43554101 eV
energy without entropy = -90.45658443 energy(sigma->0) = -90.44255549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.7734241E-03 (-0.1696961E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0425167 magnetization
Broyden mixing:
rms(total) = 0.32180E-02 rms(broyden)= 0.32177E-02
rms(prec ) = 0.40336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7623
6.0206 2.7893 2.2600 2.0510 0.9871 0.9871 1.1104 1.1104 0.9574 0.8608
1.0069 1.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2807.75136186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35558224
PAW double counting = 5712.37254776 -5650.91616326
entropy T*S EENTRO = 0.02105630
eigenvalues EBANDS = -564.05924172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43631444 eV
energy without entropy = -90.45737074 energy(sigma->0) = -90.44333321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1666497E-03 (-0.3141362E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0425345 magnetization
Broyden mixing:
rms(total) = 0.24909E-02 rms(broyden)= 0.24908E-02
rms(prec ) = 0.32015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8486
6.6284 3.2142 2.4736 2.0554 1.0876 1.0876 1.1231 1.1231 1.1667 1.1667
1.1097 0.8979 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2807.69351613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35103353
PAW double counting = 5711.64857301 -5650.19148239
entropy T*S EENTRO = 0.02102387
eigenvalues EBANDS = -564.11337908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43648109 eV
energy without entropy = -90.45750496 energy(sigma->0) = -90.44348905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3272820E-03 (-0.8346275E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0420451 magnetization
Broyden mixing:
rms(total) = 0.11248E-02 rms(broyden)= 0.11237E-02
rms(prec ) = 0.14621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
6.8845 3.7266 2.5665 2.1998 1.0402 1.0402 1.1034 1.1034 1.3471 1.1570
1.1570 0.9489 0.8292 0.8292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2807.74180396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35322357
PAW double counting = 5715.34187214 -5653.88516951
entropy T*S EENTRO = 0.02094690
eigenvalues EBANDS = -564.06714362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43680837 eV
energy without entropy = -90.45775527 energy(sigma->0) = -90.44379067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.7161177E-04 (-0.2603945E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0420051 magnetization
Broyden mixing:
rms(total) = 0.56084E-03 rms(broyden)= 0.55995E-03
rms(prec ) = 0.72454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
7.2209 3.9233 2.5652 2.2295 1.6351 1.0173 1.0173 1.1050 1.1050 1.1415
1.1415 0.9371 0.8668 0.8186 0.8186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2807.73434708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35266414
PAW double counting = 5715.31703937 -5653.86032108
entropy T*S EENTRO = 0.02095404
eigenvalues EBANDS = -564.07413547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43687998 eV
energy without entropy = -90.45783402 energy(sigma->0) = -90.44386466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3525567E-04 (-0.9781303E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0419216 magnetization
Broyden mixing:
rms(total) = 0.67678E-03 rms(broyden)= 0.67659E-03
rms(prec ) = 0.84004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
7.4852 4.1386 2.6855 2.3273 1.8074 1.0727 1.0727 1.1007 1.1007 1.1380
1.1380 1.0864 0.9861 0.9861 0.8916 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2807.74349945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35346163
PAW double counting = 5715.34135438 -5653.88494302
entropy T*S EENTRO = 0.02096438
eigenvalues EBANDS = -564.06551924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43691524 eV
energy without entropy = -90.45787961 energy(sigma->0) = -90.44390336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.3971920E-04 (-0.6050846E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0418850 magnetization
Broyden mixing:
rms(total) = 0.51041E-03 rms(broyden)= 0.51036E-03
rms(prec ) = 0.64465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9001
7.6278 4.5848 2.7965 2.5326 2.1956 1.4755 1.0197 1.0197 1.1446 1.1446
1.0767 1.0767 1.0301 1.0301 0.8650 0.8650 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2807.73882176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35352858
PAW double counting = 5714.65887496 -5653.20252788
entropy T*S EENTRO = 0.02097511
eigenvalues EBANDS = -564.07025007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43695496 eV
energy without entropy = -90.45793006 energy(sigma->0) = -90.44394666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9693932E-05 (-0.3811029E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0418850 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.90611490
-Hartree energ DENC = -2807.72835255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35297439
PAW double counting = 5714.07618887 -5652.61966853
entropy T*S EENTRO = 0.02097694
eigenvalues EBANDS = -564.08034987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43696465 eV
energy without entropy = -90.45794159 energy(sigma->0) = -90.44395696
--------------------------------------------------------------------------------------------------------
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 -79.7148 2 -79.7525 3 -79.6678 4 -79.5640 5 -93.1687
6 -93.1407 7 -92.9269 8 -92.9160 9 -39.7028 10 -39.7146
11 -39.6657 12 -39.6545 13 -39.5650 14 -39.5054 15 -39.8068
16 -39.8490 17 -39.9583 18 -43.8680
E-fermi : -5.8365 XC(G=0): -2.6585 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1997 2.00000
2 -24.0095 2.00000
3 -23.6809 2.00000
4 -23.3537 2.00000
5 -14.1298 2.00000
6 -13.4114 2.00000
7 -12.6485 2.00000
8 -11.6107 2.00000
9 -10.6179 2.00000
10 -9.7366 2.00000
11 -9.4748 2.00000
12 -9.2367 2.00000
13 -9.0488 2.00000
14 -8.5999 2.00000
15 -8.4646 2.00000
16 -8.2175 2.00000
17 -7.9506 2.00000
18 -7.7751 2.00000
19 -7.1285 2.00000
20 -6.9057 2.00000
21 -6.7525 2.00000
22 -6.5713 2.00000
23 -6.3228 2.00313
24 -6.1893 2.03173
25 -5.9902 1.96307
26 -0.0239 0.00000
27 0.0471 0.00000
28 0.5185 0.00000
29 0.6565 0.00000
30 0.7084 0.00000
31 1.0749 0.00000
32 1.3598 0.00000
33 1.4831 0.00000
34 1.6290 0.00000
35 1.6475 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2002 2.00000
2 -24.0100 2.00000
3 -23.6814 2.00000
4 -23.3542 2.00000
5 -14.1301 2.00000
6 -13.4117 2.00000
7 -12.6491 2.00000
8 -11.6111 2.00000
9 -10.6175 2.00000
10 -9.7363 2.00000
11 -9.4773 2.00000
12 -9.2371 2.00000
13 -9.0486 2.00000
14 -8.6003 2.00000
15 -8.4647 2.00000
16 -8.2171 2.00000
17 -7.9517 2.00000
18 -7.7758 2.00000
19 -7.1308 2.00000
20 -6.9077 2.00000
21 -6.7531 2.00000
22 -6.5723 2.00000
23 -6.3242 2.00304
24 -6.1842 2.03383
25 -5.9960 1.97866
26 0.0016 0.00000
27 0.1558 0.00000
28 0.5790 0.00000
29 0.6598 0.00000
30 0.7526 0.00000
31 0.9104 0.00000
32 1.2252 0.00000
33 1.4206 0.00000
34 1.6160 0.00000
35 1.6901 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2002 2.00000
2 -24.0100 2.00000
3 -23.6814 2.00000
4 -23.3541 2.00000
5 -14.1297 2.00000
6 -13.4116 2.00000
7 -12.6499 2.00000
8 -11.6114 2.00000
9 -10.6159 2.00000
10 -9.7375 2.00000
11 -9.4755 2.00000
12 -9.2372 2.00000
13 -9.0486 2.00000
14 -8.5987 2.00000
15 -8.4682 2.00000
16 -8.2194 2.00000
17 -7.9546 2.00000
18 -7.7753 2.00000
19 -7.1275 2.00000
20 -6.9080 2.00000
21 -6.7574 2.00000
22 -6.5704 2.00000
23 -6.3190 2.00339
24 -6.1886 2.03200
25 -5.9862 1.95120
26 -0.0056 0.00000
27 0.0791 0.00000
28 0.4835 0.00000
29 0.6517 0.00000
30 0.9475 0.00000
31 0.9617 0.00000
32 1.0703 0.00000
33 1.4047 0.00000
34 1.5547 0.00000
35 1.6984 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2002 2.00000
2 -24.0101 2.00000
3 -23.6814 2.00000
4 -23.3541 2.00000
5 -14.1302 2.00000
6 -13.4114 2.00000
7 -12.6490 2.00000
8 -11.6115 2.00000
9 -10.6177 2.00000
10 -9.7371 2.00000
11 -9.4760 2.00000
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14 -8.5986 2.00000
15 -8.4653 2.00000
16 -8.2191 2.00000
17 -7.9519 2.00000
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19 -7.1298 2.00000
20 -6.9045 2.00000
21 -6.7536 2.00000
22 -6.5714 2.00000
23 -6.3241 2.00304
24 -6.1918 2.03071
25 -5.9908 1.96485
26 -0.0031 0.00000
27 0.1736 0.00000
28 0.4521 0.00000
29 0.6663 0.00000
30 0.7788 0.00000
31 0.9995 0.00000
32 1.1561 0.00000
33 1.4074 0.00000
34 1.5742 0.00000
35 1.6563 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2002 2.00000
2 -24.0100 2.00000
3 -23.6814 2.00000
4 -23.3541 2.00000
5 -14.1297 2.00000
6 -13.4115 2.00000
7 -12.6501 2.00000
8 -11.6111 2.00000
9 -10.6152 2.00000
10 -9.7368 2.00000
11 -9.4776 2.00000
12 -9.2373 2.00000
13 -9.0479 2.00000
14 -8.5986 2.00000
15 -8.4679 2.00000
16 -8.2187 2.00000
17 -7.9550 2.00000
18 -7.7752 2.00000
19 -7.1294 2.00000
20 -6.9088 2.00000
21 -6.7570 2.00000
22 -6.5707 2.00000
23 -6.3197 2.00334
24 -6.1829 2.03435
25 -5.9909 1.96517
26 0.0212 0.00000
27 0.1458 0.00000
28 0.5738 0.00000
29 0.7058 0.00000
30 0.8417 0.00000
31 1.0175 0.00000
32 1.1942 0.00000
33 1.2501 0.00000
34 1.4557 0.00000
35 1.5296 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2002 2.00000
2 -24.0099 2.00000
3 -23.6814 2.00000
4 -23.3542 2.00000
5 -14.1299 2.00000
6 -13.4112 2.00000
7 -12.6502 2.00000
8 -11.6114 2.00000
9 -10.6154 2.00000
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14 -8.5969 2.00000
15 -8.4685 2.00000
16 -8.2207 2.00000
17 -7.9553 2.00000
18 -7.7752 2.00000
19 -7.1281 2.00000
20 -6.9056 2.00000
21 -6.7576 2.00000
22 -6.5697 2.00000
23 -6.3200 2.00333
24 -6.1903 2.03129
25 -5.9858 1.95000
26 0.0291 0.00000
27 0.1500 0.00000
28 0.5121 0.00000
29 0.6717 0.00000
30 0.8239 0.00000
31 1.0008 0.00000
32 1.1034 0.00000
33 1.2776 0.00000
34 1.4451 0.00000
35 1.7417 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2000 2.00000
2 -24.0100 2.00000
3 -23.6813 2.00000
4 -23.3542 2.00000
5 -14.1302 2.00000
6 -13.4114 2.00000
7 -12.6492 2.00000
8 -11.6112 2.00000
9 -10.6171 2.00000
10 -9.7364 2.00000
11 -9.4778 2.00000
12 -9.2389 2.00000
13 -9.0464 2.00000
14 -8.5984 2.00000
15 -8.4650 2.00000
16 -8.2183 2.00000
17 -7.9524 2.00000
18 -7.7759 2.00000
19 -7.1316 2.00000
20 -6.9054 2.00000
21 -6.7532 2.00000
22 -6.5716 2.00000
23 -6.3249 2.00299
24 -6.1858 2.03313
25 -5.9956 1.97762
26 0.0129 0.00000
27 0.2566 0.00000
28 0.6013 0.00000
29 0.6552 0.00000
30 0.8042 0.00000
31 0.9794 0.00000
32 1.1827 0.00000
33 1.2569 0.00000
34 1.3829 0.00000
35 1.5605 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0096 2.00000
3 -23.6809 2.00000
4 -23.3538 2.00000
5 -14.1297 2.00000
6 -13.4110 2.00000
7 -12.6500 2.00000
8 -11.6108 2.00000
9 -10.6145 2.00000
10 -9.7366 2.00000
11 -9.4779 2.00000
12 -9.2387 2.00000
13 -9.0453 2.00000
14 -8.5963 2.00000
15 -8.4678 2.00000
16 -8.2194 2.00000
17 -7.9553 2.00000
18 -7.7748 2.00000
19 -7.1295 2.00000
20 -6.9059 2.00000
21 -6.7569 2.00000
22 -6.5696 2.00000
23 -6.3200 2.00332
24 -6.1840 2.03391
25 -5.9901 1.96289
26 0.0522 0.00000
27 0.2138 0.00000
28 0.5649 0.00000
29 0.6573 0.00000
30 0.9423 0.00000
31 1.0750 0.00000
32 1.1405 0.00000
33 1.2777 0.00000
34 1.4189 0.00000
35 1.5272 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
13.685 -16.768 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.768 20.576 0.049 0.024 -0.003 -0.061 -0.031 0.003
-0.038 0.049 -10.250 0.015 -0.038 12.662 -0.020 0.051
-0.019 0.024 0.015 -10.259 0.064 -0.020 12.674 -0.086
0.002 -0.003 -0.038 0.064 -10.351 0.051 -0.086 12.796
0.048 -0.061 12.662 -0.020 0.051 -15.560 0.027 -0.069
0.024 -0.031 -0.020 12.674 -0.086 0.027 -15.577 0.115
-0.003 0.003 0.051 -0.086 12.796 -0.069 0.115 -15.741
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.133 0.064 -0.006 0.053 0.026 -0.002
0.576 0.140 0.123 0.061 -0.007 0.024 0.012 -0.001
0.133 0.123 2.264 -0.028 0.078 0.276 -0.020 0.053
0.064 0.061 -0.028 2.296 -0.130 -0.020 0.291 -0.089
-0.006 -0.007 0.078 -0.130 2.466 0.053 -0.089 0.413
0.053 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.089 0.413 0.015 -0.025 0.078
------------------------ 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 -0.78439 879.25910 -39.57061 -52.87558 -61.72398 -602.36801
Hartree 723.98291 1329.60693 754.12921 -52.26240 -30.35745 -425.27698
E(xc) -204.05875 -203.55147 -204.36353 0.04855 -0.05850 -0.38326
Local -1296.39524 -2767.28345 -1308.65925 111.02255 87.52279 1010.92737
n-local 16.93501 16.38592 15.96731 0.36968 -0.76350 -0.23011
augment 6.83138 6.77985 8.15128 -0.45699 0.33328 0.70551
Kinetic 742.65925 728.25325 763.49672 -5.87174 4.88253 16.51587
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2967837 -3.0168215 -3.3158243 -0.0259267 -0.1648368 -0.1096157
in kB -5.2820322 -4.8334830 -5.3125386 -0.0415392 -0.2640978 -0.1756237
external PRESSURE = -5.1426846 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
-----------------------------------------------------------------------------------------------
-.276E+02 0.169E+03 0.559E+02 0.284E+02 -.184E+03 -.637E+02 -.913E+00 0.156E+02 0.781E+01 -.275E-03 -.812E-04 0.362E-03
-.551E+02 -.367E+02 0.141E+03 0.509E+02 0.315E+02 -.158E+03 0.418E+01 0.515E+01 0.169E+02 0.383E-04 -.388E-03 -.130E-02
0.124E+02 0.550E+02 -.128E+03 0.774E+00 -.570E+02 0.137E+03 -.131E+02 0.170E+01 -.926E+01 0.156E-03 -.423E-03 0.192E-03
0.105E+03 -.165E+03 0.202E+02 -.139E+03 0.175E+03 -.325E+02 0.345E+02 -.100E+02 0.123E+02 -.372E-03 0.933E-03 0.357E-03
0.110E+03 0.134E+03 0.245E+00 -.112E+03 -.136E+03 -.476E+00 0.287E+01 0.249E+01 0.321E+00 -.531E-03 -.452E-03 0.339E-03
-.157E+03 0.656E+02 0.153E+02 0.161E+03 -.666E+02 -.146E+02 -.358E+01 0.100E+01 -.647E+00 0.189E-03 0.128E-02 -.779E-03
0.831E+02 -.278E+02 -.144E+03 -.846E+02 0.291E+02 0.147E+03 0.137E+01 -.121E+01 -.248E+01 -.195E-03 0.772E-03 -.129E-03
-.191E+02 -.144E+03 0.399E+02 0.186E+02 0.147E+03 -.399E+02 0.451E+00 -.315E+01 -.403E-02 0.960E-04 -.111E-02 -.225E-03
0.910E+01 0.438E+02 -.237E+02 -.911E+01 -.465E+02 0.254E+02 0.142E-01 0.271E+01 -.168E+01 -.587E-04 -.828E-04 0.590E-04
0.439E+02 0.131E+02 0.277E+02 -.464E+02 -.129E+02 -.297E+02 0.246E+01 -.181E+00 0.197E+01 -.505E-04 -.505E-04 0.554E-04
-.324E+02 0.299E+02 0.311E+02 0.338E+02 -.317E+02 -.333E+02 -.149E+01 0.185E+01 0.217E+01 0.292E-04 0.825E-05 -.726E-04
-.416E+02 -.244E+00 -.309E+02 0.434E+02 0.873E+00 0.334E+02 -.181E+01 -.637E+00 -.247E+01 0.626E-04 0.251E-04 0.426E-04
0.481E+02 0.206E+01 -.189E+02 -.512E+02 -.246E+01 0.193E+02 0.313E+01 0.401E+00 -.395E+00 -.843E-04 0.307E-04 0.324E-04
-.109E+02 -.117E+02 -.462E+02 0.123E+02 0.123E+02 0.488E+02 -.149E+01 -.569E+00 -.271E+01 0.172E-04 0.707E-04 0.780E-04
0.294E+02 -.235E+02 0.230E+02 -.322E+02 0.242E+02 -.239E+02 0.291E+01 -.767E+00 0.897E+00 0.257E-04 0.444E-05 -.148E-04
-.270E+02 -.271E+02 0.252E+02 0.291E+02 0.285E+02 -.271E+02 -.212E+01 -.142E+01 0.183E+01 -.133E-04 0.188E-05 -.480E-04
-.181E+02 -.285E+02 -.249E+02 0.186E+02 0.294E+02 0.277E+02 -.482E+00 -.927E+00 -.278E+01 -.242E-04 0.337E-04 0.157E-04
-.706E+02 -.556E+02 0.129E+02 0.781E+02 0.589E+02 -.147E+02 -.737E+01 -.330E+01 0.184E+01 -.498E-03 -.981E-04 0.154E-03
-----------------------------------------------------------------------------------------------
-.195E+02 -.871E+01 -.236E+02 -.142E-13 0.284E-13 -.533E-13 0.195E+02 0.871E+01 0.236E+02 -.149E-02 0.475E-03 -.883E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64967 2.54059 4.76844 -0.101101 -0.027904 0.045444
5.56698 4.76552 3.53082 -0.005502 0.020625 -0.010338
3.25254 3.77269 6.71846 0.040174 -0.271942 -0.158085
2.67848 6.41295 6.28769 -0.054119 -0.022569 -0.026510
3.27113 2.50989 5.66224 0.094596 0.159165 0.089524
5.97966 3.35937 4.27079 0.043275 -0.008215 -0.009469
2.56283 5.13406 7.32598 -0.065643 0.112111 0.095040
5.37648 6.39726 3.62870 -0.042698 0.013250 -0.013181
3.26394 1.24384 6.44225 -0.001826 0.003380 -0.012784
2.10492 2.59718 4.73864 -0.000666 0.001728 0.006455
6.67105 2.50614 3.27109 -0.005320 0.012575 0.021137
6.84223 3.66823 5.44910 -0.018531 -0.008025 -0.015131
1.09967 4.93714 7.50969 0.039943 0.001857 -0.008571
3.27255 5.40691 8.60872 -0.021105 -0.005309 -0.029499
3.99526 6.76581 3.20097 0.047268 -0.020238 -0.006706
6.38197 7.07279 2.76154 0.002063 0.001772 0.006412
5.57616 6.85573 5.04512 -0.019424 -0.002081 0.003767
3.55536 6.77907 6.09033 0.068616 0.039821 0.022495
-----------------------------------------------------------------------------------
total drift: 0.010816 -0.006160 0.003346
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4369646510 eV
energy without entropy= -90.4579415925 energy(sigma->0) = -90.44395696
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.233 2.975 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.946 0.010 4.202
5 0.670 0.953 0.304 1.927
6 0.670 0.957 0.309 1.936
7 0.674 0.962 0.302 1.938
8 0.686 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 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 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
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): 161.042
User time (sec): 160.250
System time (sec): 0.792
Elapsed time (sec): 161.177
Maximum memory used (kb): 888080.
Average memory used (kb): N/A
Minor page faults: 149579
Major page faults: 0
Voluntary context switches: 2906