iterations/neb0_image04_iter34_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 22:03:04
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 0.471 0.230 0.483- 5 1.64 6 1.64
2 0.529 0.478 0.398- 6 1.64 8 1.67
3 0.334 0.374 0.657- 5 1.62 7 1.65
4 0.332 0.621 0.577- 18 0.94 7 1.63
5 0.333 0.236 0.572- 10 1.48 9 1.48 3 1.62 1 1.64
6 0.591 0.331 0.437- 12 1.50 11 1.50 2 1.64 1 1.64
7 0.279 0.524 0.697- 13 1.49 14 1.49 4 1.63 3 1.65
8 0.515 0.644 0.403- 17 1.48 16 1.48 15 1.50 2 1.67
9 0.331 0.119 0.662- 5 1.48
10 0.216 0.233 0.482- 5 1.48
11 0.660 0.252 0.329- 6 1.50
12 0.689 0.334 0.549- 6 1.50
13 0.130 0.522 0.705- 7 1.49
14 0.340 0.562 0.828- 7 1.49
15 0.392 0.731 0.403- 8 1.50
16 0.569 0.688 0.272- 8 1.48
17 0.586 0.683 0.527- 8 1.48
18 0.315 0.709 0.549- 4 0.94
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)
0.470538130 0.229631960 0.483133560
0.528787950 0.478057670 0.397559840
0.333574830 0.373794650 0.657389810
0.331871530 0.621328290 0.577469360
0.332901830 0.236001460 0.571961310
0.590685410 0.331482390 0.436610030
0.278625140 0.524085220 0.697415330
0.515179430 0.644390210 0.403229650
0.330524240 0.118868610 0.662444930
0.216001230 0.233496540 0.481998350
0.659952730 0.252462630 0.328961540
0.689403990 0.333900360 0.549189300
0.129882490 0.522098070 0.704703670
0.340416550 0.561850870 0.827784120
0.391981030 0.730575070 0.402711800
0.568568480 0.688141770 0.272306250
0.586456120 0.683152790 0.526871640
0.314735000 0.709199400 0.549317530
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)
0.47053813 0.22963196 0.48313356
0.52878795 0.47805767 0.39755984
0.33357483 0.37379465 0.65738981
0.33187153 0.62132829 0.57746936
0.33290183 0.23600146 0.57196131
0.59068541 0.33148239 0.43661003
0.27862514 0.52408522 0.69741533
0.51517943 0.64439021 0.40322965
0.33052424 0.11886861 0.66244493
0.21600123 0.23349654 0.48199835
0.65995273 0.25246263 0.32896154
0.68940399 0.33390036 0.54918930
0.12988249 0.52209807 0.70470367
0.34041655 0.56185087 0.82778412
0.39198103 0.73057507 0.40271180
0.56856848 0.68814177 0.27230625
0.58645612 0.68315279 0.52687164
0.31473500 0.70919940 0.54931753
position of ions in cartesian coordinates (Angst):
4.70538130 2.29631960 4.83133560
5.28787950 4.78057670 3.97559840
3.33574830 3.73794650 6.57389810
3.31871530 6.21328290 5.77469360
3.32901830 2.36001460 5.71961310
5.90685410 3.31482390 4.36610030
2.78625140 5.24085220 6.97415330
5.15179430 6.44390210 4.03229650
3.30524240 1.18868610 6.62444930
2.16001230 2.33496540 4.81998350
6.59952730 2.52462630 3.28961540
6.89403990 3.33900360 5.49189300
1.29882490 5.22098070 7.04703670
3.40416550 5.61850870 8.27784120
3.91981030 7.30575070 4.02711800
5.68568480 6.88141770 2.72306250
5.86456120 6.83152790 5.26871640
3.14735000 7.09199400 5.49317530
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3726421E+03 (-0.1433274E+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 = 1061.05132731
-Hartree energ DENC = -2850.50083495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42460476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01447352
eigenvalues EBANDS = -271.04332537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.64211622 eV
energy without entropy = 372.65658974 energy(sigma->0) = 372.64694073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3678442E+03 (-0.3559651E+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 = 1061.05132731
-Hartree energ DENC = -2850.50083495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42460476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00532591
eigenvalues EBANDS = -638.90736253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.79787850 eV
energy without entropy = 4.79255259 energy(sigma->0) = 4.79610320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9982574E+02 (-0.9947737E+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 = 1061.05132731
-Hartree energ DENC = -2850.50083495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42460476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02917030
eigenvalues EBANDS = -738.75694546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.02786005 eV
energy without entropy = -95.05703035 energy(sigma->0) = -95.03758348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4465550E+01 (-0.4453581E+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 = 1061.05132731
-Hartree energ DENC = -2850.50083495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42460476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03098361
eigenvalues EBANDS = -743.22430850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.49340978 eV
energy without entropy = -99.52439339 energy(sigma->0) = -99.50373765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8398687E-01 (-0.8395524E-01)
number of electron 50.0000115 magnetization
augmentation part 2.6965512 magnetization
Broyden mixing:
rms(total) = 0.22396E+01 rms(broyden)= 0.22386E+01
rms(prec ) = 0.27493E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -2850.50083495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42460476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03082052
eigenvalues EBANDS = -743.30813229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.57739665 eV
energy without entropy = -99.60821718 energy(sigma->0) = -99.58767016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8661548E+01 (-0.3025732E+01)
number of electron 50.0000100 magnetization
augmentation part 2.1426805 magnetization
Broyden mixing:
rms(total) = 0.11719E+01 rms(broyden)= 0.11715E+01
rms(prec ) = 0.13078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
1.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -2953.59812489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10852435
PAW double counting = 3116.71385450 -3055.15057101
entropy T*S EENTRO = 0.02727208
eigenvalues EBANDS = -636.70328189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91584836 eV
energy without entropy = -90.94312044 energy(sigma->0) = -90.92493906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8661107E+00 (-0.1808944E+00)
number of electron 50.0000098 magnetization
augmentation part 2.0490351 magnetization
Broyden mixing:
rms(total) = 0.47952E+00 rms(broyden)= 0.47945E+00
rms(prec ) = 0.58884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
1.1363 1.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -2980.98579485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24391757
PAW double counting = 4779.68586330 -4718.27289195
entropy T*S EENTRO = 0.02675984
eigenvalues EBANDS = -610.43407009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04973770 eV
energy without entropy = -90.07649753 energy(sigma->0) = -90.05865764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3986879E+00 (-0.5604951E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0705230 magnetization
Broyden mixing:
rms(total) = 0.17010E+00 rms(broyden)= 0.17009E+00
rms(prec ) = 0.23463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1818 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -2996.02955747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45619440
PAW double counting = 5477.50281159 -5416.09946729
entropy T*S EENTRO = 0.02680598
eigenvalues EBANDS = -596.19431549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65104979 eV
energy without entropy = -89.67785576 energy(sigma->0) = -89.65998511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9579954E-01 (-0.1472537E-01)
number of electron 50.0000097 magnetization
augmentation part 2.0746766 magnetization
Broyden mixing:
rms(total) = 0.44083E-01 rms(broyden)= 0.44060E-01
rms(prec ) = 0.90889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
2.3481 1.1159 1.1159 1.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3012.40902111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47827442
PAW double counting = 5772.38783079 -5711.04039358
entropy T*S EENTRO = 0.02584712
eigenvalues EBANDS = -580.68426638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55525025 eV
energy without entropy = -89.58109737 energy(sigma->0) = -89.56386596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9261744E-02 (-0.4125833E-02)
number of electron 50.0000097 magnetization
augmentation part 2.0644584 magnetization
Broyden mixing:
rms(total) = 0.31891E-01 rms(broyden)= 0.31878E-01
rms(prec ) = 0.58328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
2.4049 2.4049 0.9534 1.1678 1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3021.26695393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83894310
PAW double counting = 5805.69309727 -5744.36027066
entropy T*S EENTRO = 0.02420023
eigenvalues EBANDS = -572.16148302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54598851 eV
energy without entropy = -89.57018873 energy(sigma->0) = -89.55405525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3946390E-02 (-0.1143262E-02)
number of electron 50.0000097 magnetization
augmentation part 2.0705160 magnetization
Broyden mixing:
rms(total) = 0.14111E-01 rms(broyden)= 0.14103E-01
rms(prec ) = 0.32113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
2.6139 2.3564 0.9516 1.1382 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3023.44464255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79525307
PAW double counting = 5740.72861634 -5679.34962792
entropy T*S EENTRO = 0.02291500
eigenvalues EBANDS = -569.98892734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54993490 eV
energy without entropy = -89.57284990 energy(sigma->0) = -89.55757323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1632062E-02 (-0.2398834E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0697771 magnetization
Broyden mixing:
rms(total) = 0.11323E-01 rms(broyden)= 0.11320E-01
rms(prec ) = 0.23132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6744
3.1316 2.5610 0.9320 1.3674 1.3674 1.1808 1.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3025.97128363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88571069
PAW double counting = 5752.73889526 -5691.36005329
entropy T*S EENTRO = 0.02199433
eigenvalues EBANDS = -567.55330880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55156696 eV
energy without entropy = -89.57356129 energy(sigma->0) = -89.55889840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 751
total energy-change (2. order) :-0.5305075E-02 (-0.4551771E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0665725 magnetization
Broyden mixing:
rms(total) = 0.94617E-02 rms(broyden)= 0.94520E-02
rms(prec ) = 0.14887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
3.8033 2.3791 2.3791 1.1483 1.1483 0.9492 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3028.28611528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92056204
PAW double counting = 5748.86110484 -5687.47780438
entropy T*S EENTRO = 0.01996169
eigenvalues EBANDS = -565.28105945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55687203 eV
energy without entropy = -89.57683373 energy(sigma->0) = -89.56352593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1589954E-02 (-0.1091823E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0672537 magnetization
Broyden mixing:
rms(total) = 0.64712E-02 rms(broyden)= 0.64689E-02
rms(prec ) = 0.10453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
4.0422 2.4011 2.4011 1.1566 1.1566 0.9554 0.8822 0.8822 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3028.74627301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92762178
PAW double counting = 5748.70096288 -5687.31511692
entropy T*S EENTRO = 0.01924008
eigenvalues EBANDS = -564.83137530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55846199 eV
energy without entropy = -89.57770207 energy(sigma->0) = -89.56487535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1544286E-02 (-0.7823369E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0681671 magnetization
Broyden mixing:
rms(total) = 0.27355E-02 rms(broyden)= 0.27292E-02
rms(prec ) = 0.64404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
5.5075 2.7190 2.2081 1.5617 1.1473 1.1473 1.0102 0.9213 0.9091 0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3028.81922907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92249003
PAW double counting = 5746.43820255 -5685.05233357
entropy T*S EENTRO = 0.01876382
eigenvalues EBANDS = -564.75437854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56000627 eV
energy without entropy = -89.57877010 energy(sigma->0) = -89.56626088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2264545E-02 (-0.3505562E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0687497 magnetization
Broyden mixing:
rms(total) = 0.39800E-02 rms(broyden)= 0.39758E-02
rms(prec ) = 0.61148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7771
5.9114 2.7782 2.2709 1.6595 1.1364 1.1364 0.9829 0.9769 0.9769 0.8594
0.8594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3028.87256343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90903934
PAW double counting = 5743.75561585 -5682.36918217
entropy T*S EENTRO = 0.01769944
eigenvalues EBANDS = -564.68935835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56227082 eV
energy without entropy = -89.57997026 energy(sigma->0) = -89.56817063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.7175881E-03 (-0.1503844E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0686328 magnetization
Broyden mixing:
rms(total) = 0.32436E-02 rms(broyden)= 0.32410E-02
rms(prec ) = 0.49619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
6.8905 3.1268 2.4060 2.0616 0.9775 0.9775 1.1488 1.1488 0.9724 0.9616
0.9585 0.9585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3028.96070442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91026121
PAW double counting = 5745.41197106 -5684.02630212
entropy T*S EENTRO = 0.01697960
eigenvalues EBANDS = -564.60167223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56298841 eV
energy without entropy = -89.57996801 energy(sigma->0) = -89.56864828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.4941254E-03 (-0.2354879E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0684225 magnetization
Broyden mixing:
rms(total) = 0.15522E-02 rms(broyden)= 0.15468E-02
rms(prec ) = 0.29516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
7.5225 3.6936 2.5233 2.2283 1.2374 1.1467 1.1467 0.8990 0.8990 1.0055
1.0055 0.8674 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3028.98678152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90976364
PAW double counting = 5746.71670585 -5685.33137801
entropy T*S EENTRO = 0.01623032
eigenvalues EBANDS = -564.57450131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56348253 eV
energy without entropy = -89.57971285 energy(sigma->0) = -89.56889264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1783651E-03 (-0.7526873E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0683914 magnetization
Broyden mixing:
rms(total) = 0.14193E-02 rms(broyden)= 0.14175E-02
rms(prec ) = 0.24605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
8.2328 4.2568 2.7017 2.0465 1.4006 1.3198 1.3198 0.9510 0.9510 1.1454
1.1454 0.9539 0.8713 0.6673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3028.97750442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90868965
PAW double counting = 5747.07295256 -5685.68760044
entropy T*S EENTRO = 0.01581725
eigenvalues EBANDS = -564.58249399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56366090 eV
energy without entropy = -89.57947815 energy(sigma->0) = -89.56893331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.9283365E-04 (-0.6489920E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0681501 magnetization
Broyden mixing:
rms(total) = 0.15722E-02 rms(broyden)= 0.15706E-02
rms(prec ) = 0.24018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0826
9.1260 5.0087 2.8094 2.3322 2.0577 1.0407 1.0407 0.8983 0.8983 1.1470
1.1470 1.0922 0.9083 0.8663 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3029.01411448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91185772
PAW double counting = 5748.79741665 -5687.41281696
entropy T*S EENTRO = 0.01542465
eigenvalues EBANDS = -564.54799982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56375373 eV
energy without entropy = -89.57917838 energy(sigma->0) = -89.56889528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1680436E-04 (-0.4119299E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0681304 magnetization
Broyden mixing:
rms(total) = 0.10690E-02 rms(broyden)= 0.10674E-02
rms(prec ) = 0.16059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1321
9.4788 5.5582 3.0092 2.6411 2.0650 1.2188 1.2188 1.3154 1.1464 1.1464
0.9400 0.9400 0.9279 0.8909 0.8081 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3028.99082540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91112762
PAW double counting = 5747.66563765 -5686.28088402
entropy T*S EENTRO = 0.01500295
eigenvalues EBANDS = -564.57030784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56377054 eV
energy without entropy = -89.57877349 energy(sigma->0) = -89.56877152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2377141E-04 (-0.1425574E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0681927 magnetization
Broyden mixing:
rms(total) = 0.15463E-02 rms(broyden)= 0.15442E-02
rms(prec ) = 0.20253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0533
9.3326 5.7430 3.2016 2.6302 2.0239 1.5069 1.0900 1.0900 0.9485 0.9485
1.1346 1.1346 0.8603 0.8603 0.9245 0.8217 0.6540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3028.97220318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91008863
PAW double counting = 5746.13642969 -5684.75126274
entropy T*S EENTRO = 0.01471657
eigenvalues EBANDS = -564.58804177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56379431 eV
energy without entropy = -89.57851088 energy(sigma->0) = -89.56869983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6826522E-05 (-0.2337908E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0681927 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1061.05132731
-Hartree energ DENC = -3028.98075942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91026517
PAW double counting = 5746.25589340 -5684.87076106
entropy T*S EENTRO = 0.01474862
eigenvalues EBANDS = -564.57966634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56380113 eV
energy without entropy = -89.57854975 energy(sigma->0) = -89.56871734
--------------------------------------------------------------------------------------------------------
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 -79.4377 2 -79.6148 3 -79.7377 4 -80.1292 5 -92.9850
6 -92.9858 7 -93.2565 8 -92.7272 9 -39.6642 10 -39.6104
11 -39.3851 12 -39.3506 13 -39.7895 14 -39.7187 15 -39.6257
16 -39.2771 17 -39.5277 18 -44.8055
E-fermi : -5.5462 XC(G=0): -2.6062 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7359 2.00000
2 -24.0268 2.00000
3 -23.6508 2.00000
4 -23.2155 2.00000
5 -14.4437 2.00000
6 -13.5490 2.00000
7 -12.9558 2.00000
8 -11.6048 2.00000
9 -10.4870 2.00000
10 -10.1811 2.00000
11 -9.4273 2.00000
12 -9.3393 2.00000
13 -8.8798 2.00000
14 -8.8063 2.00000
15 -8.3356 2.00000
16 -8.2610 2.00000
17 -7.9343 2.00000
18 -7.3418 2.00000
19 -7.1171 2.00000
20 -7.1018 2.00000
21 -6.8260 2.00000
22 -6.2285 2.00002
23 -6.1475 2.00018
24 -5.9725 2.01021
25 -5.7101 1.98984
26 -0.1348 0.00000
27 0.0880 0.00000
28 0.3803 0.00000
29 0.6909 0.00000
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31 1.1848 0.00000
32 1.3599 0.00000
33 1.5281 0.00000
34 1.6570 0.00000
35 1.7213 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7364 2.00000
2 -24.0274 2.00000
3 -23.6513 2.00000
4 -23.2160 2.00000
5 -14.4440 2.00000
6 -13.5493 2.00000
7 -12.9561 2.00000
8 -11.6055 2.00000
9 -10.4859 2.00000
10 -10.1817 2.00000
11 -9.4284 2.00000
12 -9.3405 2.00000
13 -8.8803 2.00000
14 -8.8053 2.00000
15 -8.3361 2.00000
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17 -7.9354 2.00000
18 -7.3425 2.00000
19 -7.1189 2.00000
20 -7.1030 2.00000
21 -6.8273 2.00000
22 -6.2299 2.00001
23 -6.1451 2.00019
24 -5.9731 2.01010
25 -5.7138 1.99837
26 -0.0996 0.00000
27 0.2260 0.00000
28 0.4138 0.00000
29 0.6622 0.00000
30 0.7772 0.00000
31 0.9992 0.00000
32 1.2014 0.00000
33 1.4832 0.00000
34 1.6842 0.00000
35 1.7507 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.7364 2.00000
2 -24.0272 2.00000
3 -23.6513 2.00000
4 -23.2161 2.00000
5 -14.4432 2.00000
6 -13.5497 2.00000
7 -12.9579 2.00000
8 -11.6049 2.00000
9 -10.4822 2.00000
10 -10.1816 2.00000
11 -9.4283 2.00000
12 -9.3475 2.00000
13 -8.8794 2.00000
14 -8.8054 2.00000
15 -8.3383 2.00000
16 -8.2624 2.00000
17 -7.9347 2.00000
18 -7.3432 2.00000
19 -7.1185 2.00000
20 -7.0933 2.00000
21 -6.8243 2.00000
22 -6.2291 2.00002
23 -6.1485 2.00018
24 -5.9786 2.00914
25 -5.7063 1.98042
26 -0.1172 0.00000
27 0.1129 0.00000
28 0.3310 0.00000
29 0.7123 0.00000
30 0.9504 0.00000
31 1.0227 0.00000
32 1.1936 0.00000
33 1.5023 0.00000
34 1.6106 0.00000
35 1.7027 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7364 2.00000
2 -24.0273 2.00000
3 -23.6513 2.00000
4 -23.2160 2.00000
5 -14.4441 2.00000
6 -13.5492 2.00000
7 -12.9561 2.00000
8 -11.6055 2.00000
9 -10.4867 2.00000
10 -10.1816 2.00000
11 -9.4280 2.00000
12 -9.3393 2.00000
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14 -8.8062 2.00000
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19 -7.1185 2.00000
20 -7.1026 2.00000
21 -6.8256 2.00000
22 -6.2314 2.00001
23 -6.1479 2.00018
24 -5.9711 2.01048
25 -5.7113 1.99269
26 -0.1259 0.00000
27 0.1910 0.00000
28 0.4143 0.00000
29 0.5981 0.00000
30 0.8444 0.00000
31 1.1980 0.00000
32 1.3051 0.00000
33 1.3955 0.00000
34 1.5360 0.00000
35 1.7950 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.7364 2.00000
2 -24.0273 2.00000
3 -23.6512 2.00000
4 -23.2159 2.00000
5 -14.4432 2.00000
6 -13.5497 2.00000
7 -12.9579 2.00000
8 -11.6051 2.00000
9 -10.4808 2.00000
10 -10.1817 2.00000
11 -9.4290 2.00000
12 -9.3483 2.00000
13 -8.8793 2.00000
14 -8.8039 2.00000
15 -8.3382 2.00000
16 -8.2625 2.00000
17 -7.9353 2.00000
18 -7.3427 2.00000
19 -7.1199 2.00000
20 -7.0931 2.00000
21 -6.8252 2.00000
22 -6.2299 2.00001
23 -6.1454 2.00019
24 -5.9787 2.00913
25 -5.7096 1.98859
26 -0.0901 0.00000
27 0.2167 0.00000
28 0.4216 0.00000
29 0.6073 0.00000
30 0.8400 0.00000
31 1.1447 0.00000
32 1.1895 0.00000
33 1.2960 0.00000
34 1.4900 0.00000
35 1.7065 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.7363 2.00000
2 -24.0273 2.00000
3 -23.6513 2.00000
4 -23.2160 2.00000
5 -14.4432 2.00000
6 -13.5496 2.00000
7 -12.9579 2.00000
8 -11.6050 2.00000
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10 -10.1816 2.00000
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13 -8.8808 2.00000
14 -8.8048 2.00000
15 -8.3384 2.00000
16 -8.2619 2.00000
17 -7.9354 2.00000
18 -7.3426 2.00000
19 -7.1191 2.00000
20 -7.0931 2.00000
21 -6.8232 2.00000
22 -6.2314 2.00001
23 -6.1482 2.00018
24 -5.9766 2.00948
25 -5.7070 1.98213
26 -0.1198 0.00000
27 0.1459 0.00000
28 0.4261 0.00000
29 0.7388 0.00000
30 0.8836 0.00000
31 1.0070 0.00000
32 1.2662 0.00000
33 1.3916 0.00000
34 1.4836 0.00000
35 1.5937 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7364 2.00000
2 -24.0272 2.00000
3 -23.6512 2.00000
4 -23.2160 2.00000
5 -14.4441 2.00000
6 -13.5493 2.00000
7 -12.9561 2.00000
8 -11.6056 2.00000
9 -10.4855 2.00000
10 -10.1817 2.00000
11 -9.4287 2.00000
12 -9.3401 2.00000
13 -8.8816 2.00000
14 -8.8046 2.00000
15 -8.3361 2.00000
16 -8.2611 2.00000
17 -7.9361 2.00000
18 -7.3419 2.00000
19 -7.1194 2.00000
20 -7.1027 2.00000
21 -6.8263 2.00000
22 -6.2321 2.00001
23 -6.1448 2.00019
24 -5.9712 2.01045
25 -5.7144 1.99966
26 -0.1038 0.00000
27 0.2830 0.00000
28 0.4761 0.00000
29 0.6610 0.00000
30 0.8613 0.00000
31 0.9783 0.00000
32 1.2104 0.00000
33 1.3718 0.00000
34 1.5545 0.00000
35 1.6823 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.7360 2.00000
2 -24.0269 2.00000
3 -23.6509 2.00000
4 -23.2156 2.00000
5 -14.4430 2.00000
6 -13.5494 2.00000
7 -12.9576 2.00000
8 -11.6049 2.00000
9 -10.4802 2.00000
10 -10.1814 2.00000
11 -9.4290 2.00000
12 -9.3477 2.00000
13 -8.8804 2.00000
14 -8.8030 2.00000
15 -8.3379 2.00000
16 -8.2616 2.00000
17 -7.9355 2.00000
18 -7.3417 2.00000
19 -7.1196 2.00000
20 -7.0922 2.00000
21 -6.8236 2.00000
22 -6.2316 2.00001
23 -6.1446 2.00020
24 -5.9764 2.00952
25 -5.7094 1.98818
26 -0.0970 0.00000
27 0.2382 0.00000
28 0.4643 0.00000
29 0.6327 0.00000
30 0.9574 0.00000
31 1.1369 0.00000
32 1.2452 0.00000
33 1.3054 0.00000
34 1.4453 0.00000
35 1.6446 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
13.637 -16.707 -0.051 -0.020 0.010 0.064 0.026 -0.013
-16.707 20.496 0.064 0.026 -0.013 -0.081 -0.033 0.017
-0.051 0.064 -10.207 0.015 -0.040 12.601 -0.021 0.053
-0.020 0.026 0.015 -10.202 0.061 -0.021 12.594 -0.082
0.010 -0.013 -0.040 0.061 -10.283 0.053 -0.082 12.703
0.064 -0.081 12.601 -0.021 0.053 -15.474 0.028 -0.071
0.026 -0.033 -0.021 12.594 -0.082 0.028 -15.464 0.110
-0.013 0.017 0.053 -0.082 12.703 -0.071 0.110 -15.611
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.178 0.071 -0.033 0.072 0.029 -0.013
0.573 0.142 0.164 0.066 -0.034 0.033 0.013 -0.006
0.178 0.164 2.287 -0.026 0.074 0.294 -0.020 0.053
0.071 0.066 -0.026 2.293 -0.123 -0.020 0.290 -0.084
-0.033 -0.034 0.074 -0.123 2.446 0.053 -0.084 0.400
0.072 0.033 0.294 -0.020 0.053 0.043 -0.006 0.015
0.029 0.013 -0.020 0.290 -0.084 -0.006 0.043 -0.023
-0.013 -0.006 0.053 -0.084 0.400 0.015 -0.023 0.073
------------------------ 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 -63.88890 1290.94469 -166.00656 -95.50314 -92.66519 -688.64247
Hartree 720.56242 1648.44034 660.01490 -56.67818 -47.07814 -487.18455
E(xc) -204.77329 -203.67119 -204.81809 -0.05951 -0.20956 -0.54505
Local -1247.87156 -3475.60010 -1090.29539 146.90589 131.09316 1162.18616
n-local 14.36937 15.39304 15.46341 -2.23821 -0.09664 0.91315
augment 8.24617 5.81834 8.35506 0.61838 0.46831 0.42292
Kinetic 764.73883 707.89000 769.85067 9.54445 7.39279 11.23129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0839097 -3.2518299 0.0970572 2.5896663 -1.0952734 -1.6185477
in kB -1.7366155 -5.2100081 0.1555028 4.1491047 -1.7548222 -2.5932005
external PRESSURE = -2.2637069 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.202E+03 0.648E+02 0.497E+02 -.223E+03 -.731E+02 -.448E+01 0.206E+02 0.837E+01 0.227E-03 -.381E-02 -.218E-02
-.621E+02 -.393E+02 0.142E+03 0.536E+02 0.375E+02 -.151E+03 0.825E+01 0.186E+01 0.865E+01 -.827E-03 0.424E-02 -.125E-02
0.466E+02 0.574E+02 -.158E+03 -.355E+02 -.583E+02 0.167E+03 -.114E+02 0.177E+01 -.897E+01 0.229E-03 0.299E-02 0.895E-03
0.576E+02 -.132E+03 -.626E+01 -.396E+02 0.112E+03 -.558E+01 -.177E+02 0.185E+02 0.125E+02 -.224E-02 0.498E-02 -.422E-03
0.118E+03 0.148E+03 -.179E+02 -.121E+03 -.149E+03 0.173E+02 0.242E+01 0.147E+01 0.300E+00 0.260E-02 -.624E-03 -.193E-02
-.172E+03 0.538E+02 0.467E+02 0.176E+03 -.572E+02 -.451E+02 -.332E+01 0.287E+01 -.148E+01 -.152E-02 -.380E-02 0.914E-03
0.108E+03 -.555E+02 -.154E+03 -.110E+03 0.569E+02 0.157E+03 0.229E+01 -.204E+01 -.254E+01 -.801E-03 0.100E-02 0.195E-02
-.432E+02 -.138E+03 0.631E+02 0.472E+02 0.145E+03 -.641E+02 -.358E+01 -.670E+01 0.924E+00 -.209E-03 0.496E-02 -.136E-02
0.104E+02 0.415E+02 -.298E+02 -.104E+02 -.441E+02 0.318E+02 0.447E-01 0.254E+01 -.196E+01 0.106E-03 -.666E-03 -.327E-04
0.462E+02 0.170E+02 0.263E+02 -.490E+02 -.170E+02 -.285E+02 0.255E+01 0.576E-01 0.198E+01 -.126E-04 -.137E-03 -.306E-03
-.331E+02 0.252E+02 0.355E+02 0.343E+02 -.264E+02 -.378E+02 -.143E+01 0.172E+01 0.210E+01 -.233E-03 -.238E-03 0.294E-04
-.461E+02 0.620E+01 -.275E+02 0.480E+02 -.581E+01 0.298E+02 -.204E+01 0.646E-01 -.231E+01 0.283E-04 0.132E-03 0.882E-05
0.506E+02 -.583E+01 -.160E+02 -.538E+02 0.582E+01 0.161E+02 0.315E+01 0.637E-01 -.156E+00 -.193E-03 0.686E-03 -.281E-05
-.731E+01 -.164E+02 -.494E+02 0.858E+01 0.171E+02 0.521E+02 -.133E+01 -.793E+00 -.277E+01 0.131E-03 0.609E-03 0.612E-03
0.193E+02 -.379E+02 0.252E+02 -.216E+02 0.394E+02 -.258E+02 0.227E+01 -.177E+01 0.153E+00 -.879E-04 0.486E-03 -.492E-03
-.183E+02 -.239E+02 0.395E+02 0.199E+02 0.248E+02 -.425E+02 -.104E+01 -.948E+00 0.281E+01 -.224E-03 0.536E-03 -.327E-03
-.352E+02 -.285E+02 -.248E+02 0.370E+02 0.295E+02 0.274E+02 -.147E+01 -.781E+00 -.271E+01 0.776E-04 0.614E-03 0.151E-04
0.311E+02 -.103E+03 0.222E+02 -.332E+02 0.113E+03 -.255E+02 0.153E+01 -.872E+01 0.302E+01 -.516E-03 0.212E-02 -.702E-03
-----------------------------------------------------------------------------------------------
0.252E+02 -.298E+02 -.179E+02 -.355E-13 -.128E-12 0.355E-13 -.252E+02 0.298E+02 0.179E+02 -.347E-02 0.141E-01 -.458E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70538 2.29632 4.83134 -0.301651 -0.128196 -0.003369
5.28788 4.78058 3.97560 -0.257733 0.072235 -0.153574
3.33575 3.73795 6.57390 -0.250447 0.819044 0.671001
3.31872 6.21328 5.77469 0.289544 -1.786177 0.632338
3.32902 2.36001 5.71961 0.181557 -0.291194 -0.328509
5.90685 3.31482 4.36610 0.299750 -0.503014 0.141976
2.78625 5.24085 6.97415 -0.028525 -0.638285 0.332835
5.15179 6.44390 4.03230 0.418203 -0.044654 -0.113603
3.30524 1.18869 6.62445 0.028803 -0.069937 0.139551
2.16001 2.33497 4.81998 -0.228654 -0.005098 -0.177354
6.59953 2.52463 3.28962 -0.224893 0.567252 -0.215340
6.89404 3.33900 5.49189 -0.099346 0.452609 0.011001
1.29882 5.22098 7.04704 -0.025489 0.056670 0.006004
3.40417 5.61851 8.27784 -0.055363 -0.027773 -0.054241
3.91981 7.30575 4.02712 -0.034947 -0.249603 -0.516890
5.68568 6.88142 2.72306 0.530969 0.018916 -0.111686
5.86456 6.83153 5.26872 0.353069 0.284445 -0.082363
3.14735 7.09199 5.49318 -0.594847 1.472760 -0.177778
-----------------------------------------------------------------------------------
total drift: -0.007949 -0.015548 -0.002844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5638011342 eV
energy without entropy= -89.5785497537 energy(sigma->0) = -89.56871734
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.006 4.217
2 1.229 2.972 0.004 4.205
3 1.232 2.988 0.004 4.224
4 1.240 2.999 0.009 4.248
5 0.674 0.975 0.321 1.970
6 0.666 0.951 0.308 1.924
7 0.671 0.959 0.304 1.934
8 0.681 0.952 0.207 1.840
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.155
11 0.150 0.001 0.000 0.151
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.154 0.001 0.000 0.155
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.160 0.007 0.001 0.167
--------------------------------------------------
tot 9.16 15.78 1.16 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.156
User time (sec): 163.272
System time (sec): 0.884
Elapsed time (sec): 164.688
Maximum memory used (kb): 881780.
Average memory used (kb): N/A
Minor page faults: 174034
Major page faults: 0
Voluntary context switches: 4624