iterations/neb0_image03_iter279_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 09:31:34
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 0.457 0.264 0.484- 5 1.64 6 1.64
2 0.543 0.493 0.371- 6 1.64 8 1.65
3 0.304 0.361 0.686- 5 1.63 7 1.64
4 0.297 0.628 0.629- 18 0.97 7 1.65
5 0.324 0.241 0.577- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.588 0.347 0.431- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.509 0.734- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.566 0.656 0.369- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.342 0.114 0.650- 5 1.48
10 0.207 0.237 0.485- 5 1.49
11 0.649 0.270 0.320- 6 1.49
12 0.684 0.367 0.544- 6 1.49
13 0.103 0.500 0.751- 7 1.49
14 0.318 0.545 0.861- 7 1.48
15 0.431 0.719 0.354- 8 1.49
16 0.650 0.694 0.251- 8 1.50
17 0.630 0.702 0.495- 8 1.50
18 0.265 0.628 0.538- 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)
0.457353830 0.264280730 0.484274650
0.542513950 0.492912580 0.371172680
0.304120140 0.360652890 0.685875720
0.297443620 0.627671180 0.629405950
0.324371900 0.241052980 0.576729440
0.588123560 0.347238570 0.431198760
0.250894710 0.508574720 0.734119730
0.565626140 0.656232710 0.368507090
0.341861610 0.113605010 0.650275930
0.207064010 0.236756860 0.485466220
0.649029760 0.269539040 0.320145100
0.683642320 0.366761670 0.544267670
0.103163100 0.500099130 0.750759170
0.318087310 0.545001730 0.860582530
0.431408870 0.718550500 0.354030350
0.650491680 0.693543700 0.250500560
0.630272510 0.701889040 0.495481870
0.264617090 0.628155000 0.538264160
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)
0.45735383 0.26428073 0.48427465
0.54251395 0.49291258 0.37117268
0.30412014 0.36065289 0.68587572
0.29744362 0.62767118 0.62940595
0.32437190 0.24105298 0.57672944
0.58812356 0.34723857 0.43119876
0.25089471 0.50857472 0.73411973
0.56562614 0.65623271 0.36850709
0.34186161 0.11360501 0.65027593
0.20706401 0.23675686 0.48546622
0.64902976 0.26953904 0.32014510
0.68364232 0.36676167 0.54426767
0.10316310 0.50009913 0.75075917
0.31808731 0.54500173 0.86058253
0.43140887 0.71855050 0.35403035
0.65049168 0.69354370 0.25050056
0.63027251 0.70188904 0.49548187
0.26461709 0.62815500 0.53826416
position of ions in cartesian coordinates (Angst):
4.57353830 2.64280730 4.84274650
5.42513950 4.92912580 3.71172680
3.04120140 3.60652890 6.85875720
2.97443620 6.27671180 6.29405950
3.24371900 2.41052980 5.76729440
5.88123560 3.47238570 4.31198760
2.50894710 5.08574720 7.34119730
5.65626140 6.56232710 3.68507090
3.41861610 1.13605010 6.50275930
2.07064010 2.36756860 4.85466220
6.49029760 2.69539040 3.20145100
6.83642320 3.66761670 5.44267670
1.03163100 5.00099130 7.50759170
3.18087310 5.45001730 8.60582530
4.31408870 7.18550500 3.54030350
6.50491680 6.93543700 2.50500560
6.30272510 7.01889040 4.95481870
2.64617090 6.28155000 5.38264160
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 4062 (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) : 0.3636132E+03 (-0.1432660E+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 = 844.89050707
-Hartree energ DENC = -2638.75424358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81811325
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00054125
eigenvalues EBANDS = -275.06545174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.61320175 eV
energy without entropy = 363.61374300 energy(sigma->0) = 363.61338216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3618306E+03 (-0.3490568E+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 = 844.89050707
-Hartree energ DENC = -2638.75424358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81811325
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00175556
eigenvalues EBANDS = -636.89835111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78259918 eV
energy without entropy = 1.78084363 energy(sigma->0) = 1.78201400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9783620E+02 (-0.9752697E+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 = 844.89050707
-Hartree energ DENC = -2638.75424358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81811325
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02204876
eigenvalues EBANDS = -734.75484052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05359702 eV
energy without entropy = -96.07564578 energy(sigma->0) = -96.06094661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4283894E+01 (-0.4273592E+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 = 844.89050707
-Hartree energ DENC = -2638.75424358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81811325
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02731395
eigenvalues EBANDS = -739.04399995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33749126 eV
energy without entropy = -100.36480521 energy(sigma->0) = -100.34659591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8286307E-01 (-0.8284004E-01)
number of electron 49.9999964 magnetization
augmentation part 2.6802838 magnetization
Broyden mixing:
rms(total) = 0.22324E+01 rms(broyden)= 0.22313E+01
rms(prec ) = 0.27447E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2638.75424358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81811325
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02705222
eigenvalues EBANDS = -739.12660130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42035434 eV
energy without entropy = -100.44740656 energy(sigma->0) = -100.42937175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8703281E+01 (-0.3140759E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1162053 magnetization
Broyden mixing:
rms(total) = 0.11742E+01 rms(broyden)= 0.11738E+01
rms(prec ) = 0.13086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2742.54293567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61326694
PAW double counting = 3115.31693936 -3053.74713202
entropy T*S EENTRO = 0.02587357
eigenvalues EBANDS = -631.90874353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71707307 eV
energy without entropy = -91.74294665 energy(sigma->0) = -91.72569760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8423029E+00 (-0.1801172E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0294823 magnetization
Broyden mixing:
rms(total) = 0.48481E+00 rms(broyden)= 0.48474E+00
rms(prec ) = 0.59232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
1.1327 1.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2768.94889645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72014005
PAW double counting = 4752.12446618 -4690.67021116
entropy T*S EENTRO = 0.02544741
eigenvalues EBANDS = -606.65137443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87477014 eV
energy without entropy = -90.90021755 energy(sigma->0) = -90.88325261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3910004E+00 (-0.5571879E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0507799 magnetization
Broyden mixing:
rms(total) = 0.16953E+00 rms(broyden)= 0.16952E+00
rms(prec ) = 0.23152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.1984 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2784.28463744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98204588
PAW double counting = 5474.21455137 -5412.76696838
entropy T*S EENTRO = 0.02480450
eigenvalues EBANDS = -592.17922397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48376978 eV
energy without entropy = -90.50857428 energy(sigma->0) = -90.49203795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9011623E-01 (-0.1345454E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0546713 magnetization
Broyden mixing:
rms(total) = 0.43676E-01 rms(broyden)= 0.43654E-01
rms(prec ) = 0.87682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.3708 1.1090 1.1090 1.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2800.32699753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01445942
PAW double counting = 5783.25217600 -5721.85830567
entropy T*S EENTRO = 0.02466406
eigenvalues EBANDS = -577.02530810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39365355 eV
energy without entropy = -90.41831761 energy(sigma->0) = -90.40187491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5962659E-02 (-0.4725727E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0440915 magnetization
Broyden mixing:
rms(total) = 0.33406E-01 rms(broyden)= 0.33390E-01
rms(prec ) = 0.57760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
2.1649 2.1649 0.8983 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2808.78477455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37573760
PAW double counting = 5817.89747943 -5756.51791517
entropy T*S EENTRO = 0.02446343
eigenvalues EBANDS = -568.90833990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38769089 eV
energy without entropy = -90.41215432 energy(sigma->0) = -90.39584537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3954137E-02 (-0.7091149E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0473025 magnetization
Broyden mixing:
rms(total) = 0.12006E-01 rms(broyden)= 0.11999E-01
rms(prec ) = 0.33882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
2.6326 2.1489 1.0399 1.0399 1.1453 1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2809.63857971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32058882
PAW double counting = 5767.63906022 -5706.22648102
entropy T*S EENTRO = 0.02446630
eigenvalues EBANDS = -568.03635791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39164503 eV
energy without entropy = -90.41611133 energy(sigma->0) = -90.39980046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3443519E-02 (-0.5817350E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0497210 magnetization
Broyden mixing:
rms(total) = 0.12186E-01 rms(broyden)= 0.12181E-01
rms(prec ) = 0.23774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
2.7212 2.7212 1.1778 1.1778 0.9871 1.0413 1.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2812.46489685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40658050
PAW double counting = 5768.21359448 -5706.79022011
entropy T*S EENTRO = 0.02438662
eigenvalues EBANDS = -565.31019145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39508855 eV
energy without entropy = -90.41947517 energy(sigma->0) = -90.40321742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.4077141E-02 (-0.1504094E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0489646 magnetization
Broyden mixing:
rms(total) = 0.83821E-02 rms(broyden)= 0.83804E-02
rms(prec ) = 0.14753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6700
3.5149 2.3290 2.3290 0.9423 1.0908 1.0908 1.0318 1.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2813.75279757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40375201
PAW double counting = 5749.40203919 -5687.97173681
entropy T*S EENTRO = 0.02433283
eigenvalues EBANDS = -564.03041361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39916569 eV
energy without entropy = -90.42349852 energy(sigma->0) = -90.40727663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3252880E-02 (-0.1181631E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0473591 magnetization
Broyden mixing:
rms(total) = 0.55968E-02 rms(broyden)= 0.55949E-02
rms(prec ) = 0.87571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7545
4.5339 2.4736 2.4736 1.1618 1.1618 1.1027 0.9040 0.9896 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2815.17353089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45036540
PAW double counting = 5766.42206246 -5704.99360205
entropy T*S EENTRO = 0.02427977
eigenvalues EBANDS = -562.65765153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40241857 eV
energy without entropy = -90.42669834 energy(sigma->0) = -90.41051183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2136950E-02 (-0.3092579E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0473116 magnetization
Broyden mixing:
rms(total) = 0.28535E-02 rms(broyden)= 0.28528E-02
rms(prec ) = 0.48623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8812
5.7200 2.7055 2.3385 1.8240 1.0329 1.0329 1.1192 1.1192 0.9515 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2815.49005547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44819964
PAW double counting = 5761.19471773 -5699.76679792
entropy T*S EENTRO = 0.02427022
eigenvalues EBANDS = -562.34054799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40455552 eV
energy without entropy = -90.42882574 energy(sigma->0) = -90.41264559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1463607E-02 (-0.3808522E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0485931 magnetization
Broyden mixing:
rms(total) = 0.27149E-02 rms(broyden)= 0.27129E-02
rms(prec ) = 0.38155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8459
5.9143 2.7993 2.5587 1.6871 1.0352 1.0352 1.1404 1.1404 1.1046 1.0105
0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2815.38452265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43306981
PAW double counting = 5756.78136331 -5695.35110425
entropy T*S EENTRO = 0.02427241
eigenvalues EBANDS = -562.43475603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40601913 eV
energy without entropy = -90.43029154 energy(sigma->0) = -90.41410993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.5662819E-03 (-0.9577717E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0481058 magnetization
Broyden mixing:
rms(total) = 0.12545E-02 rms(broyden)= 0.12540E-02
rms(prec ) = 0.17637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8805
6.2503 2.9617 2.3059 2.3059 1.5190 1.0534 1.0534 1.1186 1.1186 1.1320
0.9417 0.8049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2815.48027428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43722097
PAW double counting = 5760.86495676 -5699.43625436
entropy T*S EENTRO = 0.02426792
eigenvalues EBANDS = -562.34216068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40658541 eV
energy without entropy = -90.43085333 energy(sigma->0) = -90.41467472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3173437E-03 (-0.8655115E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0478567 magnetization
Broyden mixing:
rms(total) = 0.13177E-02 rms(broyden)= 0.13169E-02
rms(prec ) = 0.17180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
6.9475 3.6985 2.5303 2.2355 1.5299 1.0397 1.0397 1.0910 1.0910 0.9459
0.9459 0.9857 0.9857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2815.43704362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43391347
PAW double counting = 5761.13993717 -5699.71120282
entropy T*S EENTRO = 0.02424898
eigenvalues EBANDS = -562.38241420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40690275 eV
energy without entropy = -90.43115174 energy(sigma->0) = -90.41498575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7916730E-04 (-0.8592308E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0478914 magnetization
Broyden mixing:
rms(total) = 0.71281E-03 rms(broyden)= 0.71274E-03
rms(prec ) = 0.95658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
7.1145 3.8895 2.5344 2.2183 1.6601 1.1926 1.1926 1.0830 1.0830 1.1215
1.1215 1.0094 0.8724 0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2815.43337910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43367247
PAW double counting = 5760.90903549 -5699.48020468
entropy T*S EENTRO = 0.02424797
eigenvalues EBANDS = -562.38601234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40698192 eV
energy without entropy = -90.43122989 energy(sigma->0) = -90.41506458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.6985648E-04 (-0.3435827E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0481386 magnetization
Broyden mixing:
rms(total) = 0.70024E-03 rms(broyden)= 0.69922E-03
rms(prec ) = 0.90230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
7.3248 4.1682 2.5615 2.5615 1.5238 1.5238 1.1160 1.1160 1.0454 1.0454
1.1073 1.1073 0.9401 0.9401 0.7847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2815.41082917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43250161
PAW double counting = 5760.00436161 -5698.57504828
entropy T*S EENTRO = 0.02424874
eigenvalues EBANDS = -562.40794457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40705178 eV
energy without entropy = -90.43130052 energy(sigma->0) = -90.41513469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.3165422E-04 (-0.6279031E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0480877 magnetization
Broyden mixing:
rms(total) = 0.20476E-03 rms(broyden)= 0.20460E-03
rms(prec ) = 0.27534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9345
7.5530 4.6246 2.7686 2.5047 1.8774 1.1765 1.1765 1.3489 1.0478 1.0478
1.1031 1.1031 0.9848 0.9848 0.8250 0.8250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2815.41365846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43284074
PAW double counting = 5760.40074290 -5698.97167986
entropy T*S EENTRO = 0.02424644
eigenvalues EBANDS = -562.40523346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40708343 eV
energy without entropy = -90.43132987 energy(sigma->0) = -90.41516558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1061232E-04 (-0.6149705E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0479976 magnetization
Broyden mixing:
rms(total) = 0.28793E-03 rms(broyden)= 0.28763E-03
rms(prec ) = 0.35344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
7.7194 4.7932 2.8762 2.3992 2.0273 1.0309 1.0309 1.0326 1.0326 1.3697
1.1573 1.1573 0.9527 0.9527 1.0345 0.9506 0.8455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2815.41875641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43320972
PAW double counting = 5760.56610982 -5699.13711775
entropy T*S EENTRO = 0.02424730
eigenvalues EBANDS = -562.40044499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40709404 eV
energy without entropy = -90.43134134 energy(sigma->0) = -90.41517648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.4331032E-05 (-0.7962813E-07)
number of electron 49.9999971 magnetization
augmentation part 2.0479976 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89050707
-Hartree energ DENC = -2815.41730062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43313826
PAW double counting = 5760.40288504 -5698.97380669
entropy T*S EENTRO = 0.02424848
eigenvalues EBANDS = -562.40192110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40709837 eV
energy without entropy = -90.43134685 energy(sigma->0) = -90.41518120
--------------------------------------------------------------------------------------------------------
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 -79.7045 2 -79.6277 3 -79.6635 4 -79.6330 5 -93.0971
6 -93.0894 7 -92.9481 8 -92.7505 9 -39.6668 10 -39.6779
11 -39.5846 12 -39.6260 13 -39.5390 14 -39.5732 15 -39.7530
16 -39.6533 17 -39.6584 18 -43.9904
E-fermi : -5.7722 XC(G=0): -2.6718 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2189 2.00000
2 -23.9911 2.00000
3 -23.6406 2.00000
4 -23.3387 2.00000
5 -14.1493 2.00000
6 -13.4131 2.00000
7 -12.6010 2.00000
8 -11.6505 2.00000
9 -10.4686 2.00000
10 -9.7720 2.00000
11 -9.4602 2.00000
12 -9.1228 2.00000
13 -8.9939 2.00000
14 -8.7202 2.00000
15 -8.3444 2.00000
16 -8.1017 2.00000
17 -7.9110 2.00000
18 -7.6957 2.00000
19 -7.2311 2.00000
20 -6.8339 2.00000
21 -6.6945 2.00000
22 -6.4489 2.00002
23 -6.3996 2.00009
24 -6.0681 2.05711
25 -5.9171 1.93639
26 -0.1252 0.00000
27 0.1658 0.00000
28 0.5912 0.00000
29 0.6628 0.00000
30 0.7049 0.00000
31 1.0871 0.00000
32 1.4958 0.00000
33 1.5861 0.00000
34 1.6420 0.00000
35 1.6843 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2194 2.00000
2 -23.9915 2.00000
3 -23.6413 2.00000
4 -23.3391 2.00000
5 -14.1496 2.00000
6 -13.4134 2.00000
7 -12.6014 2.00000
8 -11.6510 2.00000
9 -10.4675 2.00000
10 -9.7728 2.00000
11 -9.4624 2.00000
12 -9.1220 2.00000
13 -8.9939 2.00000
14 -8.7211 2.00000
15 -8.3450 2.00000
16 -8.1019 2.00000
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18 -7.6959 2.00000
19 -7.2321 2.00000
20 -6.8352 2.00000
21 -6.6958 2.00000
22 -6.4502 2.00002
23 -6.4021 2.00008
24 -6.0612 2.06001
25 -5.9245 1.95914
26 -0.0049 0.00000
27 0.2680 0.00000
28 0.5227 0.00000
29 0.6337 0.00000
30 0.7675 0.00000
31 0.9315 0.00000
32 1.1864 0.00000
33 1.4931 0.00000
34 1.6606 0.00000
35 1.8130 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2194 2.00000
2 -23.9916 2.00000
3 -23.6413 2.00000
4 -23.3391 2.00000
5 -14.1493 2.00000
6 -13.4134 2.00000
7 -12.6020 2.00000
8 -11.6508 2.00000
9 -10.4663 2.00000
10 -9.7745 2.00000
11 -9.4628 2.00000
12 -9.1228 2.00000
13 -8.9924 2.00000
14 -8.7179 2.00000
15 -8.3455 2.00000
16 -8.1073 2.00000
17 -7.9135 2.00000
18 -7.6974 2.00000
19 -7.2318 2.00000
20 -6.8315 2.00000
21 -6.6952 2.00000
22 -6.4505 2.00002
23 -6.3987 2.00009
24 -6.0688 2.05679
25 -5.9135 1.92419
26 -0.1057 0.00000
27 0.2678 0.00000
28 0.5264 0.00000
29 0.6262 0.00000
30 0.8815 0.00000
31 1.0224 0.00000
32 1.1390 0.00000
33 1.5693 0.00000
34 1.5948 0.00000
35 1.7038 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2194 2.00000
2 -23.9917 2.00000
3 -23.6411 2.00000
4 -23.3391 2.00000
5 -14.1496 2.00000
6 -13.4132 2.00000
7 -12.6016 2.00000
8 -11.6509 2.00000
9 -10.4687 2.00000
10 -9.7724 2.00000
11 -9.4609 2.00000
12 -9.1244 2.00000
13 -8.9934 2.00000
14 -8.7209 2.00000
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18 -7.6974 2.00000
19 -7.2326 2.00000
20 -6.8330 2.00000
21 -6.6956 2.00000
22 -6.4496 2.00002
23 -6.4006 2.00008
24 -6.0692 2.05664
25 -5.9178 1.93856
26 -0.1131 0.00000
27 0.2129 0.00000
28 0.5349 0.00000
29 0.6434 0.00000
30 0.8631 0.00000
31 1.0989 0.00000
32 1.3062 0.00000
33 1.4508 0.00000
34 1.5663 0.00000
35 1.6915 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2194 2.00000
2 -23.9915 2.00000
3 -23.6412 2.00000
4 -23.3391 2.00000
5 -14.1493 2.00000
6 -13.4133 2.00000
7 -12.6020 2.00000
8 -11.6509 2.00000
9 -10.4650 2.00000
10 -9.7748 2.00000
11 -9.4646 2.00000
12 -9.1215 2.00000
13 -8.9917 2.00000
14 -8.7185 2.00000
15 -8.3456 2.00000
16 -8.1071 2.00000
17 -7.9137 2.00000
18 -7.6968 2.00000
19 -7.2321 2.00000
20 -6.8320 2.00000
21 -6.6953 2.00000
22 -6.4509 2.00002
23 -6.4008 2.00008
24 -6.0612 2.06002
25 -5.9202 1.94618
26 0.0153 0.00000
27 0.3285 0.00000
28 0.5011 0.00000
29 0.6857 0.00000
30 0.8017 0.00000
31 1.0294 0.00000
32 1.1785 0.00000
33 1.2698 0.00000
34 1.4502 0.00000
35 1.6521 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2194 2.00000
2 -23.9916 2.00000
3 -23.6411 2.00000
4 -23.3391 2.00000
5 -14.1494 2.00000
6 -13.4131 2.00000
7 -12.6022 2.00000
8 -11.6506 2.00000
9 -10.4661 2.00000
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12 -9.1239 2.00000
13 -8.9913 2.00000
14 -8.7182 2.00000
15 -8.3436 2.00000
16 -8.1082 2.00000
17 -7.9133 2.00000
18 -7.6988 2.00000
19 -7.2324 2.00000
20 -6.8300 2.00000
21 -6.6950 2.00000
22 -6.4504 2.00002
23 -6.3991 2.00009
24 -6.0692 2.05661
25 -5.9134 1.92408
26 -0.1103 0.00000
27 0.2727 0.00000
28 0.6395 0.00000
29 0.6581 0.00000
30 0.8604 0.00000
31 0.9821 0.00000
32 1.2764 0.00000
33 1.4103 0.00000
34 1.5114 0.00000
35 1.6767 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2194 2.00000
2 -23.9915 2.00000
3 -23.6412 2.00000
4 -23.3392 2.00000
5 -14.1497 2.00000
6 -13.4132 2.00000
7 -12.6016 2.00000
8 -11.6509 2.00000
9 -10.4673 2.00000
10 -9.7727 2.00000
11 -9.4625 2.00000
12 -9.1229 2.00000
13 -8.9928 2.00000
14 -8.7216 2.00000
15 -8.3433 2.00000
16 -8.1028 2.00000
17 -7.9116 2.00000
18 -7.6968 2.00000
19 -7.2329 2.00000
20 -6.8335 2.00000
21 -6.6959 2.00000
22 -6.4502 2.00002
23 -6.4026 2.00008
24 -6.0613 2.06000
25 -5.9244 1.95892
26 -0.0144 0.00000
27 0.2654 0.00000
28 0.6278 0.00000
29 0.6623 0.00000
30 0.8013 0.00000
31 1.0616 0.00000
32 1.2100 0.00000
33 1.2998 0.00000
34 1.4771 0.00000
35 1.6953 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2190 2.00000
2 -23.9912 2.00000
3 -23.6408 2.00000
4 -23.3388 2.00000
5 -14.1493 2.00000
6 -13.4130 2.00000
7 -12.6019 2.00000
8 -11.6503 2.00000
9 -10.4646 2.00000
10 -9.7745 2.00000
11 -9.4644 2.00000
12 -9.1222 2.00000
13 -8.9904 2.00000
14 -8.7185 2.00000
15 -8.3434 2.00000
16 -8.1075 2.00000
17 -7.9132 2.00000
18 -7.6976 2.00000
19 -7.2321 2.00000
20 -6.8302 2.00000
21 -6.6946 2.00000
22 -6.4503 2.00002
23 -6.4008 2.00008
24 -6.0606 2.06025
25 -5.9196 1.94430
26 0.0034 0.00000
27 0.3024 0.00000
28 0.5527 0.00000
29 0.7540 0.00000
30 0.8911 0.00000
31 1.0984 0.00000
32 1.1869 0.00000
33 1.3122 0.00000
34 1.4057 0.00000
35 1.6668 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
13.684 -16.768 -0.029 -0.019 0.001 0.037 0.024 -0.001
-16.768 20.575 0.038 0.025 -0.001 -0.047 -0.031 0.002
-0.029 0.038 -10.249 0.023 -0.047 12.660 -0.030 0.063
-0.019 0.025 0.023 -10.260 0.066 -0.030 12.674 -0.088
0.001 -0.001 -0.047 0.066 -10.341 0.063 -0.088 12.783
0.037 -0.047 12.660 -0.030 0.063 -15.557 0.041 -0.085
0.024 -0.031 -0.030 12.674 -0.088 0.041 -15.576 0.119
-0.001 0.002 0.063 -0.088 12.783 -0.085 0.119 -15.723
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.102 0.066 -0.005 0.041 0.027 -0.002
0.582 0.140 0.095 0.062 -0.003 0.018 0.012 -0.001
0.102 0.095 2.275 -0.044 0.098 0.280 -0.030 0.065
0.066 0.062 -0.044 2.306 -0.136 -0.030 0.297 -0.091
-0.005 -0.003 0.098 -0.136 2.462 0.065 -0.091 0.406
0.041 0.018 0.280 -0.030 0.065 0.039 -0.009 0.019
0.027 0.012 -0.030 0.297 -0.091 -0.009 0.044 -0.026
-0.002 -0.001 0.065 -0.091 0.406 0.019 -0.026 0.076
------------------------ 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 -54.20694 892.84102 6.25431 37.08259 -93.37314 -600.26419
Hartree 719.60816 1350.32685 745.47827 9.95652 -50.27323 -444.06438
E(xc) -204.44387 -203.65241 -204.19657 0.08550 -0.10053 -0.24140
Local -1256.59841 -2804.09382 -1325.16590 -43.62711 139.05538 1038.57724
n-local 16.23705 15.63028 17.06041 0.19048 -0.30507 0.12625
augment 8.03956 7.08595 6.78380 -0.17987 0.22731 -0.00804
Kinetic 760.89032 731.83283 743.15767 -3.73595 4.86081 6.11365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9410813 -2.4962506 -3.0949526 -0.2278381 0.0915272 0.2391333
in kB -4.7121338 -3.9994361 -4.9586629 -0.3650370 0.1466427 0.3831339
external PRESSURE = -4.5567443 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.155E+03 0.610E+02 0.314E+02 -.167E+03 -.689E+02 -.341E+00 0.121E+02 0.791E+01 -.132E-03 -.491E-03 -.227E-03
-.262E+02 -.435E+02 0.125E+03 0.126E+02 0.400E+02 -.136E+03 0.136E+02 0.347E+01 0.116E+02 -.572E-03 -.122E-03 -.549E-03
0.435E+02 0.722E+02 -.141E+03 -.371E+02 -.770E+02 0.154E+03 -.641E+01 0.478E+01 -.126E+02 -.312E-03 -.171E-03 0.171E-03
0.140E+02 -.185E+03 -.212E+02 0.954E+01 0.208E+03 0.393E+02 -.235E+02 -.234E+02 -.180E+02 -.663E-03 -.139E-03 -.261E-03
0.943E+02 0.146E+03 0.844E+00 -.967E+02 -.148E+03 -.107E+01 0.239E+01 0.263E+01 0.176E+00 -.136E-03 0.740E-04 0.214E-03
-.155E+03 0.670E+02 0.256E+02 0.159E+03 -.679E+02 -.256E+02 -.387E+01 0.919E+00 0.996E-02 -.218E-03 0.364E-03 -.322E-03
0.936E+02 -.418E+02 -.138E+03 -.952E+02 0.434E+02 0.141E+03 0.168E+01 -.160E+01 -.246E+01 -.193E-03 -.615E-03 0.164E-03
-.477E+02 -.143E+03 0.413E+02 0.480E+02 0.146E+03 -.410E+02 -.238E+00 -.312E+01 -.241E+00 -.233E-03 -.512E-03 -.893E-04
0.293E+01 0.450E+02 -.230E+02 -.255E+01 -.478E+02 0.246E+02 -.388E+00 0.278E+01 -.160E+01 -.658E-04 -.708E-04 0.770E-05
0.434E+02 0.171E+02 0.274E+02 -.459E+02 -.172E+02 -.294E+02 0.248E+01 0.105E+00 0.195E+01 -.614E-04 -.316E-04 0.277E-05
-.300E+02 0.282E+02 0.351E+02 0.313E+02 -.299E+02 -.374E+02 -.130E+01 0.166E+01 0.240E+01 0.309E-04 -.646E-04 -.179E-04
-.428E+02 0.283E+01 -.289E+02 0.448E+02 -.242E+01 0.312E+02 -.200E+01 -.397E+00 -.237E+01 0.610E-04 -.229E-04 -.377E-05
0.480E+02 -.301E+01 -.175E+02 -.512E+02 0.286E+01 0.178E+02 0.312E+01 0.183E+00 -.384E+00 -.395E-04 -.286E-04 0.132E-04
-.968E+01 -.144E+02 -.470E+02 0.112E+02 0.152E+02 0.499E+02 -.149E+01 -.820E+00 -.278E+01 -.319E-04 0.219E-06 0.612E-04
0.247E+02 -.302E+02 0.167E+02 -.275E+02 0.316E+02 -.170E+02 0.279E+01 -.132E+01 0.315E+00 -.512E-04 0.507E-04 -.278E-05
-.248E+02 -.204E+02 0.319E+02 0.264E+02 0.211E+02 -.342E+02 -.172E+01 -.764E+00 0.242E+01 -.784E-06 0.411E-04 -.312E-04
-.258E+02 -.260E+02 -.243E+02 0.271E+02 0.270E+02 0.268E+02 -.131E+01 -.944E+00 -.264E+01 -.223E-04 0.486E-04 -.318E-05
0.425E+02 -.219E+02 0.855E+02 -.452E+02 0.222E+02 -.934E+02 0.267E+01 -.266E+00 0.790E+01 -.166E-03 0.112E-04 -.354E-03
-----------------------------------------------------------------------------------------------
0.138E+02 0.403E+01 0.845E+01 0.711E-13 0.284E-13 -.568E-13 -.138E+02 -.402E+01 -.843E+01 -.281E-02 -.168E-02 -.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57354 2.64281 4.84275 0.075124 0.018963 -0.045476
5.42514 4.92913 3.71173 0.048136 -0.046403 0.020683
3.04120 3.60653 6.85876 0.011736 0.045152 0.112740
2.97444 6.27671 6.29406 0.018021 0.038029 0.027100
3.24372 2.41053 5.76729 0.018849 -0.046910 -0.050929
5.88124 3.47239 4.31199 0.022389 0.032109 -0.061610
2.50895 5.08575 7.34120 0.055193 0.012978 -0.022461
5.65626 6.56233 3.68507 0.064695 -0.044398 0.011521
3.41862 1.13605 6.50276 -0.005648 -0.063114 0.046954
2.07064 2.36757 4.85466 -0.076738 -0.013242 -0.042736
6.49030 2.69539 3.20145 -0.007464 -0.043605 0.031457
6.83642 3.66762 5.44268 -0.023721 0.014152 -0.011782
1.03163 5.00099 7.50759 -0.041671 0.034191 -0.087132
3.18087 5.45002 8.60583 0.045713 -0.023526 0.090685
4.31409 7.18550 3.54030 -0.061286 0.102283 -0.011279
6.50492 6.93544 2.50501 -0.063935 -0.033750 0.126459
6.30273 7.01889 4.95482 -0.004088 0.006216 -0.088194
2.64617 6.28155 5.38264 -0.075305 0.010874 -0.046001
-----------------------------------------------------------------------------------
total drift: -0.014166 0.012057 0.015672
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4070983736 eV
energy without entropy= -90.4313468530 energy(sigma->0) = -90.41518120
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.221
2 1.234 2.975 0.005 4.213
3 1.234 2.982 0.004 4.221
4 1.245 2.947 0.010 4.202
5 0.671 0.963 0.316 1.949
6 0.669 0.958 0.310 1.937
7 0.675 0.962 0.302 1.939
8 0.687 0.974 0.202 1.864
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 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 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.76 1.16 26.08
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 161.274
User time (sec): 160.126
System time (sec): 1.148
Elapsed time (sec): 161.458
Maximum memory used (kb): 897232.
Average memory used (kb): N/A
Minor page faults: 134055
Major page faults: 0
Voluntary context switches: 3139