./iterations/neb0_image05_iter49_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 22:45:33
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 0.470 0.225 0.482- 5 1.63 6 1.64
2 0.527 0.476 0.409- 6 1.64 8 1.67
3 0.334 0.365 0.664- 7 1.64 5 1.65
4 0.350 0.606 0.559- 18 1.07 7 1.68 8 2.03
5 0.332 0.230 0.570- 9 1.47 10 1.49 1 1.63 3 1.65
6 0.590 0.329 0.441- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.286 0.520 0.689- 14 1.51 13 1.51 3 1.64 4 1.68
8 0.502 0.640 0.430- 17 1.48 16 1.48 15 1.64 2 1.67 4 2.03
9 0.331 0.117 0.665- 5 1.47
10 0.213 0.233 0.481- 5 1.49
11 0.655 0.264 0.326- 6 1.48
12 0.690 0.338 0.552- 6 1.49
13 0.135 0.533 0.692- 7 1.51
14 0.343 0.569 0.820- 7 1.51
15 0.392 0.761 0.422- 8 1.64
16 0.532 0.683 0.292- 8 1.48
17 0.596 0.691 0.533- 8 1.48
18 0.330 0.694 0.503- 4 1.07
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)
0.470094560 0.224858670 0.482025240
0.526920420 0.476223460 0.409350920
0.334361030 0.365354660 0.664162230
0.349815670 0.605793330 0.559323150
0.332356920 0.229642290 0.569816880
0.590491160 0.328852020 0.441423710
0.286218970 0.520031210 0.689443890
0.502347760 0.639784960 0.430462220
0.330613970 0.116882510 0.664653210
0.213238140 0.232875810 0.480969170
0.655492960 0.263684970 0.325689660
0.689593110 0.337537220 0.551691800
0.135379490 0.533206160 0.691697170
0.343492840 0.568570400 0.820262760
0.391752840 0.760580190 0.422170830
0.531820420 0.683235970 0.291725970
0.596122930 0.691158800 0.532999860
0.329972930 0.694245330 0.503189300
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)
0.47009456 0.22485867 0.48202524
0.52692042 0.47622346 0.40935092
0.33436103 0.36535466 0.66416223
0.34981567 0.60579333 0.55932315
0.33235692 0.22964229 0.56981688
0.59049116 0.32885202 0.44142371
0.28621897 0.52003121 0.68944389
0.50234776 0.63978496 0.43046222
0.33061397 0.11688251 0.66465321
0.21323814 0.23287581 0.48096917
0.65549296 0.26368497 0.32568966
0.68959311 0.33753722 0.55169180
0.13537949 0.53320616 0.69169717
0.34349284 0.56857040 0.82026276
0.39175284 0.76058019 0.42217083
0.53182042 0.68323597 0.29172597
0.59612293 0.69115880 0.53299986
0.32997293 0.69424533 0.50318930
position of ions in cartesian coordinates (Angst):
4.70094560 2.24858670 4.82025240
5.26920420 4.76223460 4.09350920
3.34361030 3.65354660 6.64162230
3.49815670 6.05793330 5.59323150
3.32356920 2.29642290 5.69816880
5.90491160 3.28852020 4.41423710
2.86218970 5.20031210 6.89443890
5.02347760 6.39784960 4.30462220
3.30613970 1.16882510 6.64653210
2.13238140 2.32875810 4.80969170
6.55492960 2.63684970 3.25689660
6.89593110 3.37537220 5.51691800
1.35379490 5.33206160 6.91697170
3.43492840 5.68570400 8.20262760
3.91752840 7.60580190 4.22170830
5.31820420 6.83235970 2.91725970
5.96122930 6.91158800 5.32999860
3.29972930 6.94245330 5.03189300
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4058 (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) : 0.3731456E+03 (-0.1431159E+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 = 1140.23024383
-Hartree energ DENC = -2932.63346998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69712472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00824506
eigenvalues EBANDS = -267.88138718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.14557445 eV
energy without entropy = 373.13732938 energy(sigma->0) = 373.14282609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3689179E+03 (-0.3570338E+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 = 1140.23024383
-Hartree energ DENC = -2932.63346998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69712472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00371776
eigenvalues EBANDS = -636.79476298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.22767134 eV
energy without entropy = 4.22395358 energy(sigma->0) = 4.22643208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9793384E+02 (-0.9758498E+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 = 1140.23024383
-Hartree energ DENC = -2932.63346998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69712472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01184086
eigenvalues EBANDS = -734.73672661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.70616920 eV
energy without entropy = -93.71801005 energy(sigma->0) = -93.71011615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4720068E+01 (-0.4706227E+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 = 1140.23024383
-Hartree energ DENC = -2932.63346998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69712472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159938
eigenvalues EBANDS = -739.45655341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.42623747 eV
energy without entropy = -98.43783685 energy(sigma->0) = -98.43010393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1007804E+00 (-0.1007385E+00)
number of electron 49.9999958 magnetization
augmentation part 2.6669995 magnetization
Broyden mixing:
rms(total) = 0.21891E+01 rms(broyden)= 0.21882E+01
rms(prec ) = 0.26873E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -2932.63346998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69712472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159884
eigenvalues EBANDS = -739.55733323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.52701783 eV
energy without entropy = -98.53861667 energy(sigma->0) = -98.53088411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8259903E+01 (-0.2890217E+01)
number of electron 49.9999966 magnetization
augmentation part 2.1152029 magnetization
Broyden mixing:
rms(total) = 0.11276E+01 rms(broyden)= 0.11272E+01
rms(prec ) = 0.12637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
1.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3032.11246354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19205058
PAW double counting = 3072.93695383 -3011.27196120
entropy T*S EENTRO = 0.01166251
eigenvalues EBANDS = -636.88875191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26711473 eV
energy without entropy = -90.27877723 energy(sigma->0) = -90.27100223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8464898E+00 (-0.1729690E+00)
number of electron 49.9999967 magnetization
augmentation part 2.0291133 magnetization
Broyden mixing:
rms(total) = 0.46549E+00 rms(broyden)= 0.46542E+00
rms(prec ) = 0.57265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.1236 1.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3057.81208046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23332529
PAW double counting = 4635.73383501 -4574.17659888
entropy T*S EENTRO = 0.01162463
eigenvalues EBANDS = -612.27612557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42062496 eV
energy without entropy = -89.43224960 energy(sigma->0) = -89.42449984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3783689E+00 (-0.5934845E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0503904 magnetization
Broyden mixing:
rms(total) = 0.15897E+00 rms(broyden)= 0.15896E+00
rms(prec ) = 0.22222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
2.1660 1.0972 1.0972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3073.09748226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45423800
PAW double counting = 5319.71047894 -5258.15154081
entropy T*S EENTRO = 0.01161538
eigenvalues EBANDS = -597.83496035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04225609 eV
energy without entropy = -89.05387146 energy(sigma->0) = -89.04612788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8703471E-01 (-0.1291832E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0519205 magnetization
Broyden mixing:
rms(total) = 0.43648E-01 rms(broyden)= 0.43626E-01
rms(prec ) = 0.90148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.3347 1.1007 1.1007 1.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3088.86328377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41654820
PAW double counting = 5598.74684996 -5537.23860118
entropy T*S EENTRO = 0.01161686
eigenvalues EBANDS = -582.89374646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.95522137 eV
energy without entropy = -88.96683823 energy(sigma->0) = -88.95909366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1064915E-01 (-0.3382155E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0427006 magnetization
Broyden mixing:
rms(total) = 0.29917E-01 rms(broyden)= 0.29906E-01
rms(prec ) = 0.58407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
2.3918 2.3918 0.9279 1.1262 1.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3096.91062482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74174200
PAW double counting = 5632.64583315 -5571.14829781
entropy T*S EENTRO = 0.01161796
eigenvalues EBANDS = -575.15023772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94457222 eV
energy without entropy = -88.95619018 energy(sigma->0) = -88.94844487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2220355E-02 (-0.9338837E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0470204 magnetization
Broyden mixing:
rms(total) = 0.12795E-01 rms(broyden)= 0.12790E-01
rms(prec ) = 0.32045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.6546 2.2398 1.0205 1.0714 1.1340 1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3100.06862774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74987686
PAW double counting = 5569.53884948 -5508.00278261
entropy T*S EENTRO = 0.01161808
eigenvalues EBANDS = -572.04112167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94679257 eV
energy without entropy = -88.95841066 energy(sigma->0) = -88.95066527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2225690E-02 (-0.2104540E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0458018 magnetization
Broyden mixing:
rms(total) = 0.96504E-02 rms(broyden)= 0.96491E-02
rms(prec ) = 0.22435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
3.0225 2.5841 0.9379 1.3562 1.3562 1.1175 1.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3102.46081820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82778955
PAW double counting = 5577.21579903 -5515.67804876
entropy T*S EENTRO = 0.01161796
eigenvalues EBANDS = -569.73075286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94901826 eV
energy without entropy = -88.96063622 energy(sigma->0) = -88.95289092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.5267919E-02 (-0.2234351E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0471014 magnetization
Broyden mixing:
rms(total) = 0.79266E-02 rms(broyden)= 0.79239E-02
rms(prec ) = 0.13439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
3.4618 2.3022 2.3022 0.9215 1.1024 1.1024 1.0507 1.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3104.15932539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82731864
PAW double counting = 5562.33792390 -5500.78820520
entropy T*S EENTRO = 0.01161752
eigenvalues EBANDS = -568.04901068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.95428618 eV
energy without entropy = -88.96590370 energy(sigma->0) = -88.95815869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2389985E-02 (-0.6902368E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0455980 magnetization
Broyden mixing:
rms(total) = 0.35626E-02 rms(broyden)= 0.35606E-02
rms(prec ) = 0.75407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
4.4683 2.5042 2.3541 1.1693 1.1693 1.1471 1.1471 0.9513 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3105.04173495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85319197
PAW double counting = 5571.28620997 -5509.73992684
entropy T*S EENTRO = 0.01161775
eigenvalues EBANDS = -567.19142909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.95667617 eV
energy without entropy = -88.96829392 energy(sigma->0) = -88.96054875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2780574E-02 (-0.7004821E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0449486 magnetization
Broyden mixing:
rms(total) = 0.39053E-02 rms(broyden)= 0.39025E-02
rms(prec ) = 0.59472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8004
5.4154 2.6493 2.2292 1.5210 0.9562 0.9562 1.0975 1.0975 1.0409 1.0409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3105.41519873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85185158
PAW double counting = 5571.54923623 -5510.00356089
entropy T*S EENTRO = 0.01161797
eigenvalues EBANDS = -566.81879794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.95945674 eV
energy without entropy = -88.97107472 energy(sigma->0) = -88.96332940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.1220532E-02 (-0.1841715E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0454728 magnetization
Broyden mixing:
rms(total) = 0.17494E-02 rms(broyden)= 0.17484E-02
rms(prec ) = 0.31272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
5.9117 2.5820 2.5820 1.4697 1.1098 1.1098 1.3352 0.8985 1.0331 1.1022
1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3105.40216014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84379068
PAW double counting = 5570.33658212 -5508.79019916
entropy T*S EENTRO = 0.01161784
eigenvalues EBANDS = -566.82570363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96067727 eV
energy without entropy = -88.97229511 energy(sigma->0) = -88.96454989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1168361E-02 (-0.2218818E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0455419 magnetization
Broyden mixing:
rms(total) = 0.19727E-02 rms(broyden)= 0.19718E-02
rms(prec ) = 0.26987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9305
6.8729 3.3374 2.5514 2.0521 1.0172 1.0172 1.2518 1.1297 1.1297 0.9226
0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3105.43107863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84200814
PAW double counting = 5572.06567873 -5510.51952746
entropy T*S EENTRO = 0.01161780
eigenvalues EBANDS = -566.79593923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96184564 eV
energy without entropy = -88.97346344 energy(sigma->0) = -88.96571824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3027596E-03 (-0.4078264E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0456886 magnetization
Broyden mixing:
rms(total) = 0.13841E-02 rms(broyden)= 0.13838E-02
rms(prec ) = 0.18386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8959
7.0844 3.4687 2.5843 2.1266 1.2821 1.1077 1.1077 0.9182 0.9182 1.0274
1.0274 0.9971 0.9971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3105.38105837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83818591
PAW double counting = 5570.89677853 -5509.35020134
entropy T*S EENTRO = 0.01161784
eigenvalues EBANDS = -566.84286600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96214840 eV
energy without entropy = -88.97376624 energy(sigma->0) = -88.96602101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1576892E-03 (-0.7731013E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0456284 magnetization
Broyden mixing:
rms(total) = 0.10047E-02 rms(broyden)= 0.10034E-02
rms(prec ) = 0.13292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8659
7.0756 3.5599 2.4159 2.4159 1.5396 1.0564 1.0564 1.1322 1.1322 0.9848
0.9848 0.9915 0.9915 0.7865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3105.37878932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83818212
PAW double counting = 5570.80711317 -5509.26059000
entropy T*S EENTRO = 0.01161786
eigenvalues EBANDS = -566.84523496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96230609 eV
energy without entropy = -88.97392395 energy(sigma->0) = -88.96617871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.9348084E-04 (-0.1264674E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0455714 magnetization
Broyden mixing:
rms(total) = 0.68725E-03 rms(broyden)= 0.68714E-03
rms(prec ) = 0.88997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9451
7.5170 4.2292 2.7096 2.4206 2.0338 1.1159 1.1159 1.1199 1.1199 0.9629
0.8912 1.0048 1.0048 0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3105.36924943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83792222
PAW double counting = 5570.73894568 -5509.19243994
entropy T*S EENTRO = 0.01161784
eigenvalues EBANDS = -566.85459095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96239957 eV
energy without entropy = -88.97401740 energy(sigma->0) = -88.96627218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.5011066E-04 (-0.9239118E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0455116 magnetization
Broyden mixing:
rms(total) = 0.36222E-03 rms(broyden)= 0.36207E-03
rms(prec ) = 0.47021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
7.7856 4.5808 2.6530 2.6530 1.9143 1.5540 1.0083 1.0083 1.0658 1.0658
1.0933 1.0933 0.9123 0.9296 0.9296 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3105.37534708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83861868
PAW double counting = 5570.93079455 -5509.38428231
entropy T*S EENTRO = 0.01161784
eigenvalues EBANDS = -566.84924639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96244968 eV
energy without entropy = -88.97406752 energy(sigma->0) = -88.96632229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1355522E-04 (-0.3231266E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0455342 magnetization
Broyden mixing:
rms(total) = 0.14225E-03 rms(broyden)= 0.14207E-03
rms(prec ) = 0.19171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9177
7.8198 4.7982 2.7036 2.7036 1.8834 1.5689 1.0338 1.0338 1.0902 1.0902
1.1094 1.1094 0.9482 0.9482 0.9117 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3105.36775671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83815473
PAW double counting = 5570.65546757 -5509.10883834
entropy T*S EENTRO = 0.01161785
eigenvalues EBANDS = -566.85650335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96246323 eV
energy without entropy = -88.97408108 energy(sigma->0) = -88.96633585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.7079600E-05 (-0.1770660E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0455342 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.23024383
-Hartree energ DENC = -3105.36794096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83812722
PAW double counting = 5570.61397236 -5509.06732976
entropy T*S EENTRO = 0.01161784
eigenvalues EBANDS = -566.85631203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96247031 eV
energy without entropy = -88.97408815 energy(sigma->0) = -88.96634293
--------------------------------------------------------------------------------------------------------
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 -79.5737 2 -79.3734 3 -79.8139 4 -80.4025 5 -93.1400
6 -92.9138 7 -93.5706 8 -93.0501 9 -39.7369 10 -39.7911
11 -39.4797 12 -39.4706 13 -39.9637 14 -39.9152 15 -39.3035
16 -38.9319 17 -39.5485 18 -43.2278
E-fermi : -5.1188 XC(G=0): -2.5879 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6955 2.00000
2 -24.0508 2.00000
3 -23.6390 2.00000
4 -23.1659 2.00000
5 -14.7707 2.00000
6 -13.4691 2.00000
7 -13.1442 2.00000
8 -11.5656 2.00000
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10 -10.1933 2.00000
11 -9.5504 2.00000
12 -9.3373 2.00000
13 -9.1955 2.00000
14 -8.9108 2.00000
15 -8.3627 2.00000
16 -8.2556 2.00000
17 -8.1749 2.00000
18 -7.4147 2.00000
19 -7.2599 2.00000
20 -6.9666 2.00000
21 -6.9244 2.00000
22 -6.3882 2.00000
23 -6.2800 2.00000
24 -5.8500 2.00000
25 -5.2827 1.98984
26 -0.1203 -0.00000
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28 0.2611 0.00000
29 0.6630 0.00000
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31 1.0128 0.00000
32 1.3270 0.00000
33 1.5658 0.00000
34 1.6212 0.00000
35 1.6551 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6960 2.00000
2 -24.0513 2.00000
3 -23.6394 2.00000
4 -23.1663 2.00000
5 -14.7709 2.00000
6 -13.4696 2.00000
7 -13.1445 2.00000
8 -11.5663 2.00000
9 -10.5663 2.00000
10 -10.1944 2.00000
11 -9.5509 2.00000
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20 -6.9679 2.00000
21 -6.9263 2.00000
22 -6.3888 2.00000
23 -6.2796 2.00000
24 -5.8526 2.00000
25 -5.2838 1.99231
26 -0.0770 -0.00000
27 0.2421 0.00000
28 0.2873 0.00000
29 0.5860 0.00000
30 0.7307 0.00000
31 0.9924 0.00000
32 1.1369 0.00000
33 1.4999 0.00000
34 1.5280 0.00000
35 1.7235 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6960 2.00000
2 -24.0513 2.00000
3 -23.6394 2.00000
4 -23.1664 2.00000
5 -14.7702 2.00000
6 -13.4712 2.00000
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8 -11.5647 2.00000
9 -10.5628 2.00000
10 -10.1937 2.00000
11 -9.5539 2.00000
12 -9.3489 2.00000
13 -9.1948 2.00000
14 -8.9092 2.00000
15 -8.3634 2.00000
16 -8.2564 2.00000
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20 -6.9647 2.00000
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23 -6.2786 2.00000
24 -5.8577 2.00000
25 -5.2921 2.01033
26 -0.0947 -0.00000
27 0.0978 -0.00000
28 0.3102 0.00000
29 0.6852 0.00000
30 0.8624 0.00000
31 1.0435 0.00000
32 1.2531 0.00000
33 1.3922 0.00000
34 1.5521 0.00000
35 1.6194 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6960 2.00000
2 -24.0513 2.00000
3 -23.6394 2.00000
4 -23.1664 2.00000
5 -14.7710 2.00000
6 -13.4695 2.00000
7 -13.1444 2.00000
8 -11.5662 2.00000
9 -10.5672 2.00000
10 -10.1938 2.00000
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23 -6.2808 2.00000
24 -5.8506 2.00000
25 -5.2826 1.98955
26 -0.1062 -0.00000
27 0.1683 -0.00000
28 0.2766 0.00000
29 0.5620 0.00000
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31 1.0497 0.00000
32 1.2674 0.00000
33 1.4512 0.00000
34 1.5439 0.00000
35 1.7276 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6960 2.00000
2 -24.0513 2.00000
3 -23.6393 2.00000
4 -23.1664 2.00000
5 -14.7701 2.00000
6 -13.4713 2.00000
7 -13.1448 2.00000
8 -11.5648 2.00000
9 -10.5614 2.00000
10 -10.1942 2.00000
11 -9.5539 2.00000
12 -9.3494 2.00000
13 -9.1952 2.00000
14 -8.9078 2.00000
15 -8.3633 2.00000
16 -8.2564 2.00000
17 -8.1738 2.00000
18 -7.4158 2.00000
19 -7.2551 2.00000
20 -6.9653 2.00000
21 -6.9206 2.00000
22 -6.3874 2.00000
23 -6.2774 2.00000
24 -5.8599 2.00000
25 -5.2921 2.01045
26 -0.0416 -0.00000
27 0.2034 -0.00000
28 0.3811 0.00000
29 0.6317 0.00000
30 0.7802 0.00000
31 1.0108 0.00000
32 1.1841 0.00000
33 1.3702 0.00000
34 1.4296 0.00000
35 1.5167 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6959 2.00000
2 -24.0513 2.00000
3 -23.6394 2.00000
4 -23.1664 2.00000
5 -14.7702 2.00000
6 -13.4711 2.00000
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14 -8.9091 2.00000
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17 -8.1729 2.00000
18 -7.4161 2.00000
19 -7.2557 2.00000
20 -6.9629 2.00000
21 -6.9199 2.00000
22 -6.3893 2.00000
23 -6.2785 2.00000
24 -5.8577 2.00000
25 -5.2912 2.00855
26 -0.1061 -0.00000
27 0.1106 -0.00000
28 0.4347 0.00000
29 0.6945 0.00000
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31 1.0415 0.00000
32 1.1515 0.00000
33 1.3307 0.00000
34 1.4184 0.00000
35 1.5988 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6960 2.00000
2 -24.0512 2.00000
3 -23.6394 2.00000
4 -23.1663 2.00000
5 -14.7709 2.00000
6 -13.4696 2.00000
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8 -11.5664 2.00000
9 -10.5658 2.00000
10 -10.1943 2.00000
11 -9.5509 2.00000
12 -9.3383 2.00000
13 -9.1977 2.00000
14 -8.9097 2.00000
15 -8.3619 2.00000
16 -8.2566 2.00000
17 -8.1763 2.00000
18 -7.4153 2.00000
19 -7.2614 2.00000
20 -6.9662 2.00000
21 -6.9263 2.00000
22 -6.3904 2.00000
23 -6.2794 2.00000
24 -5.8526 2.00000
25 -5.2830 1.99054
26 -0.1089 -0.00000
27 0.2911 0.00000
28 0.3851 0.00000
29 0.6078 0.00000
30 0.7700 0.00000
31 0.9262 0.00000
32 1.2316 0.00000
33 1.3478 0.00000
34 1.5657 0.00000
35 1.6270 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6956 2.00000
2 -24.0509 2.00000
3 -23.6390 2.00000
4 -23.1660 2.00000
5 -14.7700 2.00000
6 -13.4710 2.00000
7 -13.1445 2.00000
8 -11.5645 2.00000
9 -10.5608 2.00000
10 -10.1938 2.00000
11 -9.5536 2.00000
12 -9.3490 2.00000
13 -9.1964 2.00000
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15 -8.3619 2.00000
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20 -6.9634 2.00000
21 -6.9200 2.00000
22 -6.3885 2.00000
23 -6.2767 2.00000
24 -5.8592 2.00000
25 -5.2911 2.00842
26 -0.0878 -0.00000
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31 1.1161 0.00000
32 1.2018 0.00000
33 1.2740 0.00000
34 1.3942 0.00000
35 1.6228 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
13.658 -16.734 -0.050 -0.024 0.011 0.063 0.030 -0.014
-16.734 20.531 0.064 0.030 -0.014 -0.081 -0.038 0.017
-0.050 0.064 -10.235 0.013 -0.041 12.640 -0.017 0.055
-0.024 0.030 0.013 -10.227 0.058 -0.017 12.629 -0.078
0.011 -0.014 -0.041 0.058 -10.315 0.055 -0.078 12.746
0.063 -0.081 12.640 -0.017 0.055 -15.529 0.023 -0.074
0.030 -0.038 -0.017 12.629 -0.078 0.023 -15.513 0.105
-0.014 0.017 0.055 -0.078 12.746 -0.074 0.105 -15.672
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.179 0.082 -0.036 0.073 0.033 -0.015
0.575 0.143 0.164 0.077 -0.035 0.033 0.015 -0.007
0.179 0.164 2.292 -0.027 0.078 0.296 -0.018 0.056
0.082 0.077 -0.027 2.294 -0.120 -0.018 0.287 -0.080
-0.036 -0.035 0.078 -0.120 2.447 0.056 -0.081 0.403
0.073 0.033 0.296 -0.018 0.056 0.043 -0.005 0.016
0.033 0.015 -0.018 0.287 -0.081 -0.005 0.042 -0.022
-0.015 -0.007 0.056 -0.080 0.403 0.016 -0.022 0.074
------------------------ 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 -15.01833 1324.05902 -168.81260 -85.25327 -90.44359 -711.16456
Hartree 737.86199 1720.50540 647.00934 -52.07830 -53.32020 -489.29992
E(xc) -204.31677 -203.43282 -204.47198 -0.04264 -0.34313 -0.68443
Local -1305.79349 -3594.17128 -1070.61963 133.10149 136.29997 1184.33287
n-local 13.67820 14.61103 16.01391 -1.81828 1.31942 1.58526
augment 7.88732 6.43897 7.88196 0.53234 0.21803 0.41940
Kinetic 755.61339 721.11197 763.05869 6.95699 5.55564 13.48070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5546383 -3.3446481 -2.4072590 1.3983362 -0.7138570 -1.3306718
in kB -4.0929836 -5.3587193 -3.8568558 2.2403825 -1.1437256 -2.1319722
external PRESSURE = -4.4361862 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
-----------------------------------------------------------------------------------------------
-.462E+02 0.207E+03 0.719E+02 0.506E+02 -.227E+03 -.816E+02 -.463E+01 0.204E+02 0.984E+01 0.121E-03 -.598E-03 -.328E-03
-.833E+02 -.340E+02 0.151E+03 0.764E+02 0.338E+02 -.163E+03 0.686E+01 0.118E+00 0.113E+02 0.208E-03 0.166E-03 -.193E-03
0.544E+02 0.673E+02 -.178E+03 -.439E+02 -.727E+02 0.191E+03 -.107E+02 0.572E+01 -.128E+02 -.181E-03 0.950E-05 0.176E-03
0.814E+02 -.128E+03 -.272E+02 -.728E+02 0.121E+03 0.235E+02 -.905E+01 0.677E+01 0.392E+01 -.369E-06 0.358E-03 -.290E-04
0.124E+03 0.145E+03 -.133E+02 -.126E+03 -.147E+03 0.135E+02 0.180E+01 0.252E+01 0.972E-02 -.193E-04 -.388E-03 -.228E-03
-.178E+03 0.595E+02 0.458E+02 0.181E+03 -.610E+02 -.455E+02 -.348E+01 0.168E+01 -.363E+00 0.218E-03 -.425E-03 -.892E-04
0.112E+03 -.752E+02 -.149E+03 -.114E+03 0.750E+02 0.152E+03 0.197E+01 -.905E-02 -.297E+01 -.764E-04 0.373E-03 -.100E-04
-.567E+02 -.146E+03 0.615E+02 0.664E+02 0.152E+03 -.659E+02 -.952E+01 -.543E+01 0.403E+01 -.331E-04 0.484E-03 -.635E-04
0.106E+02 0.418E+02 -.309E+02 -.106E+02 -.446E+02 0.330E+02 0.158E-01 0.247E+01 -.214E+01 -.238E-04 -.901E-04 -.630E-05
0.466E+02 0.158E+02 0.260E+02 -.492E+02 -.158E+02 -.280E+02 0.255E+01 -.666E-01 0.190E+01 -.664E-04 -.401E-04 -.374E-04
-.333E+02 0.230E+02 0.389E+02 0.348E+02 -.242E+02 -.417E+02 -.142E+01 0.149E+01 0.249E+01 0.713E-04 -.876E-04 -.659E-04
-.473E+02 0.561E+01 -.276E+02 0.494E+02 -.534E+01 0.301E+02 -.213E+01 -.155E+00 -.233E+01 0.884E-04 -.255E-04 0.601E-05
0.500E+02 -.101E+02 -.144E+02 -.527E+02 0.103E+02 0.143E+02 0.304E+01 -.245E+00 -.829E-01 -.611E-04 0.330E-05 0.227E-04
-.548E+01 -.195E+02 -.487E+02 0.660E+01 0.204E+02 0.510E+02 -.116E+01 -.982E+00 -.271E+01 0.577E-05 0.509E-04 0.659E-04
0.119E+02 -.447E+02 0.241E+02 -.127E+02 0.466E+02 -.249E+02 0.748E+00 -.204E+01 0.815E+00 0.363E-04 0.797E-04 -.231E-04
-.135E+02 -.258E+02 0.446E+02 0.145E+02 0.266E+02 -.477E+02 -.532E+00 -.958E+00 0.289E+01 0.401E-04 0.945E-04 -.413E-04
-.397E+02 -.301E+02 -.219E+02 0.418E+02 0.313E+02 0.241E+02 -.201E+01 -.111E+01 -.220E+01 0.220E-05 0.741E-04 -.257E-04
0.390E+02 -.772E+02 0.327E+02 -.406E+02 0.811E+02 -.344E+02 0.136E+01 -.398E+01 0.230E+01 0.256E-04 -.445E-04 0.708E-04
-----------------------------------------------------------------------------------------------
0.263E+02 -.262E+02 -.139E+02 -.213E-13 -.284E-13 0.924E-13 -.263E+02 0.262E+02 0.139E+02 0.354E-03 -.641E-05 -.799E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70095 2.24859 4.82025 -0.237305 -0.222991 0.056422
5.26920 4.76223 4.09351 -0.015571 -0.148650 0.044463
3.34361 3.65355 6.64162 -0.268998 0.279345 0.245382
3.49816 6.05793 5.59323 -0.385836 -0.116280 0.176580
3.32357 2.29642 5.69817 0.052343 0.263551 0.252673
5.90491 3.28852 4.41424 0.029335 0.111320 -0.027905
2.86219 5.20031 6.89444 -0.069320 -0.206267 0.054736
5.02348 6.39785 4.30462 0.268027 0.345268 -0.373341
3.30614 1.16883 6.64653 -0.037524 -0.274467 0.014337
2.13238 2.32876 4.80969 -0.018300 -0.033504 -0.061714
6.55493 2.63685 3.25690 0.028095 0.197683 -0.282584
6.89593 3.37537 5.51692 0.010852 0.119505 0.162396
1.35379 5.33206 6.91697 0.425213 0.007232 -0.142253
3.43493 5.68570 8.20263 -0.049866 -0.111179 -0.406250
3.91753 7.60580 4.22171 -0.034296 -0.126596 0.003566
5.31820 6.83236 2.91726 0.448552 -0.109348 -0.294076
5.96123 6.91159 5.33000 0.083861 0.099007 -0.027119
3.29973 6.94245 5.03189 -0.229262 -0.073627 0.604688
-----------------------------------------------------------------------------------
total drift: -0.004164 0.000798 -0.003403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.9624703114 eV
energy without entropy= -88.9740881532 energy(sigma->0) = -88.96634293
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.974 0.006 4.219
2 1.233 2.974 0.004 4.212
3 1.234 2.975 0.005 4.214
4 1.247 2.947 0.006 4.201
5 0.675 0.962 0.307 1.943
6 0.671 0.963 0.312 1.946
7 0.671 0.933 0.281 1.886
8 0.660 0.902 0.243 1.804
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.148 0.001 0.000 0.149
14 0.149 0.001 0.000 0.149
15 0.150 0.001 0.000 0.151
16 0.154 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.124 0.005 0.000 0.129
--------------------------------------------------
tot 9.12 15.64 1.16 25.92
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.102
User time (sec): 158.270
System time (sec): 0.832
Elapsed time (sec): 159.312
Maximum memory used (kb): 883808.
Average memory used (kb): N/A
Minor page faults: 163784
Major page faults: 0
Voluntary context switches: 4815