./iterations/neb0_image07_iter263_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 08:46:52
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 0.478 0.214 0.501- 6 1.64 5 1.65
2 0.584 0.454 0.429- 8 1.63 6 1.64
3 0.313 0.353 0.666- 5 1.64 7 1.65
4 0.350 0.565 0.502- 7 1.65 8 1.65
5 0.337 0.212 0.585- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.614 0.294 0.455- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.290 0.515 0.647- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.496 0.592 0.431- 16 1.48 17 1.48 2 1.63 4 1.65
9 0.343 0.105 0.687- 5 1.48
10 0.227 0.190 0.486- 5 1.49
11 0.662 0.235 0.327- 6 1.49
12 0.716 0.282 0.562- 6 1.49
13 0.145 0.543 0.648- 7 1.48
14 0.363 0.583 0.758- 7 1.49
15 0.338 0.927 0.499- 18 0.75
16 0.471 0.635 0.291- 8 1.48
17 0.572 0.694 0.507- 8 1.48
18 0.310 0.879 0.550- 15 0.75
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)
0.478296410 0.214150710 0.501358370
0.583868740 0.453881070 0.429460690
0.313169690 0.352784450 0.665539260
0.350019530 0.565144290 0.501915600
0.336631080 0.211851910 0.585182350
0.613748620 0.294283810 0.454697580
0.290467800 0.514949220 0.646898020
0.496413720 0.591932870 0.430594910
0.342552420 0.104646500 0.687282800
0.227377620 0.190281800 0.485683430
0.661929640 0.234522980 0.327286820
0.716307920 0.282143530 0.562027610
0.144649040 0.542593260 0.647605060
0.363248570 0.582909740 0.758089190
0.337790710 0.927441920 0.499286200
0.471487340 0.635387840 0.290954310
0.571735970 0.694368200 0.507135760
0.310390990 0.879243740 0.550059730
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)
0.47829641 0.21415071 0.50135837
0.58386874 0.45388107 0.42946069
0.31316969 0.35278445 0.66553926
0.35001953 0.56514429 0.50191560
0.33663108 0.21185191 0.58518235
0.61374862 0.29428381 0.45469758
0.29046780 0.51494922 0.64689802
0.49641372 0.59193287 0.43059491
0.34255242 0.10464650 0.68728280
0.22737762 0.19028180 0.48568343
0.66192964 0.23452298 0.32728682
0.71630792 0.28214353 0.56202761
0.14464904 0.54259326 0.64760506
0.36324857 0.58290974 0.75808919
0.33779071 0.92744192 0.49928620
0.47148734 0.63538784 0.29095431
0.57173597 0.69436820 0.50713576
0.31039099 0.87924374 0.55005973
position of ions in cartesian coordinates (Angst):
4.78296410 2.14150710 5.01358370
5.83868740 4.53881070 4.29460690
3.13169690 3.52784450 6.65539260
3.50019530 5.65144290 5.01915600
3.36631080 2.11851910 5.85182350
6.13748620 2.94283810 4.54697580
2.90467800 5.14949220 6.46898020
4.96413720 5.91932870 4.30594910
3.42552420 1.04646500 6.87282800
2.27377620 1.90281800 4.85683430
6.61929640 2.34522980 3.27286820
7.16307920 2.82143530 5.62027610
1.44649040 5.42593260 6.47605060
3.63248570 5.82909740 7.58089190
3.37790710 9.27441920 4.99286200
4.71487340 6.35387840 2.90954310
5.71735970 6.94368200 5.07135760
3.10390990 8.79243740 5.50059730
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4063 (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) : 0.3716592E+03 (-0.1432321E+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 = 1090.50210392
-Hartree energ DENC = -2881.58172806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13353448
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00975279
eigenvalues EBANDS = -270.12931212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.65916900 eV
energy without entropy = 371.64941621 energy(sigma->0) = 371.65591807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3679415E+03 (-0.3563442E+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 = 1090.50210392
-Hartree energ DENC = -2881.58172806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13353448
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00966314
eigenvalues EBANDS = -638.07069699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.71769448 eV
energy without entropy = 3.70803134 energy(sigma->0) = 3.71447343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1004047E+03 (-0.1000874E+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 = 1090.50210392
-Hartree energ DENC = -2881.58172806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13353448
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01427195
eigenvalues EBANDS = -738.48001990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68701962 eV
energy without entropy = -96.70129157 energy(sigma->0) = -96.69177693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4506784E+01 (-0.4495584E+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 = 1090.50210392
-Hartree energ DENC = -2881.58172806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13353448
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01662963
eigenvalues EBANDS = -742.98916180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19380383 eV
energy without entropy = -101.21043346 energy(sigma->0) = -101.19934704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8812067E-01 (-0.8807783E-01)
number of electron 49.9999925 magnetization
augmentation part 2.7017974 magnetization
Broyden mixing:
rms(total) = 0.22716E+01 rms(broyden)= 0.22707E+01
rms(prec ) = 0.27742E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -2881.58172806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13353448
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01636777
eigenvalues EBANDS = -743.07702060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28192450 eV
energy without entropy = -101.29829226 energy(sigma->0) = -101.28738042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8658362E+01 (-0.3096301E+01)
number of electron 49.9999937 magnetization
augmentation part 2.1331049 magnetization
Broyden mixing:
rms(total) = 0.11874E+01 rms(broyden)= 0.11871E+01
rms(prec ) = 0.13194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
1.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -2983.53954539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95996763
PAW double counting = 3158.87380920 -3097.26797365
entropy T*S EENTRO = 0.01754826
eigenvalues EBANDS = -637.80462321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62356204 eV
energy without entropy = -92.64111030 energy(sigma->0) = -92.62941146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8565708E+00 (-0.1721602E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0470397 magnetization
Broyden mixing:
rms(total) = 0.48043E+00 rms(broyden)= 0.48036E+00
rms(prec ) = 0.58411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1145 1.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3010.05081638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13368404
PAW double counting = 4873.72293183 -4812.24528040
entropy T*S EENTRO = 0.01549274
eigenvalues EBANDS = -612.48025822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76699126 eV
energy without entropy = -91.78248400 energy(sigma->0) = -91.77215551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3760869E+00 (-0.5405565E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0662581 magnetization
Broyden mixing:
rms(total) = 0.16205E+00 rms(broyden)= 0.16204E+00
rms(prec ) = 0.22130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1927 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3025.67316579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43189376
PAW double counting = 5648.47554310 -5587.01020178
entropy T*S EENTRO = 0.01381680
eigenvalues EBANDS = -597.76604557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39090435 eV
energy without entropy = -91.40472116 energy(sigma->0) = -91.39550996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8256713E-01 (-0.1290422E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0680241 magnetization
Broyden mixing:
rms(total) = 0.42039E-01 rms(broyden)= 0.42019E-01
rms(prec ) = 0.85348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
2.4506 1.0959 1.0959 1.6845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3041.43445626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43104832
PAW double counting = 5947.60548721 -5886.19475014
entropy T*S EENTRO = 0.01355764
eigenvalues EBANDS = -582.86647913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30833723 eV
energy without entropy = -91.32189487 energy(sigma->0) = -91.31285644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9152831E-02 (-0.4348389E-02)
number of electron 49.9999938 magnetization
augmentation part 2.0577668 magnetization
Broyden mixing:
rms(total) = 0.29774E-01 rms(broyden)= 0.29764E-01
rms(prec ) = 0.52934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
2.5046 2.5046 0.9583 1.1658 1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3051.38925065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82030221
PAW double counting = 5961.70105641 -5900.30405835
entropy T*S EENTRO = 0.01387969
eigenvalues EBANDS = -573.27836882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29918440 eV
energy without entropy = -91.31306409 energy(sigma->0) = -91.30381096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4729998E-02 (-0.1366410E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0654768 magnetization
Broyden mixing:
rms(total) = 0.15642E-01 rms(broyden)= 0.15633E-01
rms(prec ) = 0.30504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
2.8032 1.9537 1.9537 0.9514 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3052.72436904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72310582
PAW double counting = 5876.00203914 -5814.55628802
entropy T*S EENTRO = 0.01394701
eigenvalues EBANDS = -571.89960441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30391439 eV
energy without entropy = -91.31786140 energy(sigma->0) = -91.30856340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2904021E-02 (-0.2806595E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0647205 magnetization
Broyden mixing:
rms(total) = 0.97207E-02 rms(broyden)= 0.97201E-02
rms(prec ) = 0.18413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8138
3.7689 2.5261 2.1263 1.1539 1.1539 0.9502 1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3055.76385271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83297748
PAW double counting = 5901.68393622 -5840.23921289
entropy T*S EENTRO = 0.01385728
eigenvalues EBANDS = -568.97177892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30681841 eV
energy without entropy = -91.32067570 energy(sigma->0) = -91.31143751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3743896E-02 (-0.1767844E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0624747 magnetization
Broyden mixing:
rms(total) = 0.49451E-02 rms(broyden)= 0.49417E-02
rms(prec ) = 0.91897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7728
3.8550 2.3303 2.3303 0.9468 1.1875 1.1875 1.1725 1.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3057.51862801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85061419
PAW double counting = 5899.95924268 -5838.51370117
entropy T*S EENTRO = 0.01388318
eigenvalues EBANDS = -567.23922831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31056231 eV
energy without entropy = -91.32444549 energy(sigma->0) = -91.31519004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3611905E-02 (-0.1047348E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0641696 magnetization
Broyden mixing:
rms(total) = 0.45937E-02 rms(broyden)= 0.45913E-02
rms(prec ) = 0.69450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9142
5.4469 2.5768 2.4183 1.6280 1.1113 1.1113 0.9099 1.0128 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3057.78780237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84040406
PAW double counting = 5900.85488494 -5839.40846357
entropy T*S EENTRO = 0.01405386
eigenvalues EBANDS = -566.96450625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31417422 eV
energy without entropy = -91.32822807 energy(sigma->0) = -91.31885884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1242575E-02 (-0.3359818E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0629490 magnetization
Broyden mixing:
rms(total) = 0.32549E-02 rms(broyden)= 0.32536E-02
rms(prec ) = 0.47563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8661
5.8748 2.7311 2.1573 2.0048 1.1331 1.1331 0.9365 0.9365 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3058.12824210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84975959
PAW double counting = 5905.52739050 -5844.08464821
entropy T*S EENTRO = 0.01402765
eigenvalues EBANDS = -566.63095934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31541679 eV
energy without entropy = -91.32944444 energy(sigma->0) = -91.32009267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.7063565E-03 (-0.1633951E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0628665 magnetization
Broyden mixing:
rms(total) = 0.11149E-02 rms(broyden)= 0.11127E-02
rms(prec ) = 0.22665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9698
6.6948 3.0956 2.5220 1.9368 1.1620 1.1620 1.1711 1.0092 0.9452 0.9849
0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3058.06928168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84283502
PAW double counting = 5902.84654335 -5841.40238888
entropy T*S EENTRO = 0.01397053
eigenvalues EBANDS = -566.68505660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31612315 eV
energy without entropy = -91.33009367 energy(sigma->0) = -91.32077999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.8902081E-03 (-0.1109037E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0629651 magnetization
Broyden mixing:
rms(total) = 0.14428E-02 rms(broyden)= 0.14424E-02
rms(prec ) = 0.19016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9651
7.0549 3.4006 2.5511 2.0589 1.6346 1.1485 1.1485 0.9290 0.9290 0.9362
0.9362 0.8542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3058.05778907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84179620
PAW double counting = 5903.25532954 -5841.81061596
entropy T*S EENTRO = 0.01394820
eigenvalues EBANDS = -566.69693739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31701335 eV
energy without entropy = -91.33096156 energy(sigma->0) = -91.32166276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2048074E-03 (-0.1069413E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0630086 magnetization
Broyden mixing:
rms(total) = 0.10870E-02 rms(broyden)= 0.10869E-02
rms(prec ) = 0.14066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0511
7.3582 3.9865 2.5656 2.5656 1.7555 1.0404 1.0404 1.1593 1.1593 1.1038
1.1038 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3058.02848254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83973101
PAW double counting = 5901.64999520 -5840.20491616
entropy T*S EENTRO = 0.01395877
eigenvalues EBANDS = -566.72475957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31721816 eV
energy without entropy = -91.33117694 energy(sigma->0) = -91.32187109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.1728297E-03 (-0.4670375E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0629172 magnetization
Broyden mixing:
rms(total) = 0.50853E-03 rms(broyden)= 0.50750E-03
rms(prec ) = 0.66235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9884
7.4187 4.2233 2.5718 2.5718 1.8315 1.0566 1.0566 1.1577 1.1577 1.2081
0.9915 0.9254 0.8332 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3058.00740238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83886640
PAW double counting = 5901.24308075 -5839.79814714
entropy T*S EENTRO = 0.01398738
eigenvalues EBANDS = -566.74503113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31739099 eV
energy without entropy = -91.33137837 energy(sigma->0) = -91.32205345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1678265E-04 (-0.4141860E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0629096 magnetization
Broyden mixing:
rms(total) = 0.38133E-03 rms(broyden)= 0.38128E-03
rms(prec ) = 0.49327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
7.7370 4.4805 2.7253 2.4460 1.9242 1.0936 1.0936 1.1615 1.1615 1.0508
1.0113 1.0113 0.9040 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3058.00981076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83920819
PAW double counting = 5901.46150192 -5840.01660516
entropy T*S EENTRO = 0.01397821
eigenvalues EBANDS = -566.74293530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31740777 eV
energy without entropy = -91.33138599 energy(sigma->0) = -91.32206718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1415876E-04 (-0.2203038E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0628776 magnetization
Broyden mixing:
rms(total) = 0.16971E-03 rms(broyden)= 0.16958E-03
rms(prec ) = 0.23514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0102
7.8318 4.8112 2.7561 2.6222 1.9038 1.9038 1.1584 1.1584 1.1407 1.1407
1.0087 1.0087 0.9451 0.9451 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3058.01867442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83986124
PAW double counting = 5901.62324287 -5840.17847391
entropy T*S EENTRO = 0.01397452
eigenvalues EBANDS = -566.73460735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31742193 eV
energy without entropy = -91.33139645 energy(sigma->0) = -91.32208011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1623379E-04 (-0.2054506E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0629001 magnetization
Broyden mixing:
rms(total) = 0.54015E-04 rms(broyden)= 0.53888E-04
rms(prec ) = 0.76351E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0218
7.9943 5.1101 3.1090 2.6755 2.3859 1.8968 1.1206 1.1206 1.1470 1.1470
0.9943 0.9943 1.0263 1.0263 0.9326 0.9326 0.7567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3058.01508185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83963606
PAW double counting = 5901.48733756 -5840.04259560
entropy T*S EENTRO = 0.01397076
eigenvalues EBANDS = -566.73796022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31743817 eV
energy without entropy = -91.33140893 energy(sigma->0) = -91.32209509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1771703E-05 (-0.7107510E-07)
number of electron 49.9999938 magnetization
augmentation part 2.0629001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.50210392
-Hartree energ DENC = -3058.01652099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83974236
PAW double counting = 5901.57864400 -5840.13390108
entropy T*S EENTRO = 0.01396863
eigenvalues EBANDS = -566.73662798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31743994 eV
energy without entropy = -91.33140857 energy(sigma->0) = -91.32209615
--------------------------------------------------------------------------------------------------------
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 -79.6831 2 -79.7300 3 -79.6964 4 -79.7351 5 -93.1057
6 -93.1511 7 -93.1702 8 -93.1463 9 -39.6451 10 -39.6165
11 -39.6480 12 -39.6076 13 -39.7411 14 -39.7269 15 -40.5424
16 -39.7082 17 -39.6894 18 -40.5346
E-fermi : -5.6851 XC(G=0): -2.5835 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3244 2.00000
2 -23.7931 2.00000
3 -23.7821 2.00000
4 -23.2369 2.00000
5 -14.2937 2.00000
6 -13.1252 2.00000
7 -13.0047 2.00000
8 -11.0756 2.00000
9 -10.3218 2.00000
10 -9.6065 2.00000
11 -9.3411 2.00000
12 -9.2722 2.00000
13 -9.1914 2.00000
14 -9.0225 2.00000
15 -8.7146 2.00000
16 -8.6478 2.00000
17 -8.1532 2.00000
18 -7.5723 2.00000
19 -7.5233 2.00000
20 -7.2415 2.00000
21 -7.0612 2.00000
22 -6.8422 2.00000
23 -6.2174 2.00109
24 -6.1430 2.00563
25 -5.8471 1.98523
26 0.1695 0.00000
27 0.3631 0.00000
28 0.5429 0.00000
29 0.6024 0.00000
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31 1.2144 0.00000
32 1.3656 0.00000
33 1.5059 0.00000
34 1.5773 0.00000
35 1.8280 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3249 2.00000
2 -23.7936 2.00000
3 -23.7826 2.00000
4 -23.2373 2.00000
5 -14.2939 2.00000
6 -13.1255 2.00000
7 -13.0052 2.00000
8 -11.0761 2.00000
9 -10.3203 2.00000
10 -9.6079 2.00000
11 -9.3415 2.00000
12 -9.2728 2.00000
13 -9.1937 2.00000
14 -9.0227 2.00000
15 -8.7136 2.00000
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18 -7.5736 2.00000
19 -7.5245 2.00000
20 -7.2419 2.00000
21 -7.0621 2.00000
22 -6.8431 2.00000
23 -6.2170 2.00110
24 -6.1418 2.00576
25 -5.8529 1.99876
26 0.3100 0.00000
27 0.3305 0.00000
28 0.5293 0.00000
29 0.7462 0.00000
30 0.7788 0.00000
31 0.9293 0.00000
32 1.3391 0.00000
33 1.4627 0.00000
34 1.5434 0.00000
35 1.7793 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3249 2.00000
2 -23.7936 2.00000
3 -23.7825 2.00000
4 -23.2373 2.00000
5 -14.2933 2.00000
6 -13.1264 2.00000
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8 -11.0749 2.00000
9 -10.2558 2.00000
10 -9.6977 2.00000
11 -9.4768 2.00000
12 -9.2587 2.00000
13 -9.1755 2.00000
14 -8.8665 2.00000
15 -8.7127 2.00000
16 -8.6542 2.00000
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18 -7.5738 2.00000
19 -7.5237 2.00000
20 -7.2365 2.00000
21 -7.0649 2.00000
22 -6.8628 2.00000
23 -6.2167 2.00111
24 -6.1432 2.00560
25 -5.8474 1.98588
26 0.2527 0.00000
27 0.3334 0.00000
28 0.5078 0.00000
29 0.6215 0.00000
30 0.9626 0.00000
31 1.0005 0.00000
32 1.3783 0.00000
33 1.5975 0.00000
34 1.6747 0.00000
35 1.8084 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7936 2.00000
3 -23.7827 2.00000
4 -23.2373 2.00000
5 -14.2939 2.00000
6 -13.1255 2.00000
7 -13.0050 2.00000
8 -11.0761 2.00000
9 -10.3218 2.00000
10 -9.6072 2.00000
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20 -7.2418 2.00000
21 -7.0606 2.00000
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23 -6.2199 2.00103
24 -6.1429 2.00564
25 -5.8489 1.98950
26 0.2452 0.00000
27 0.5022 0.00000
28 0.5071 0.00000
29 0.7023 0.00000
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31 0.7961 0.00000
32 1.3490 0.00000
33 1.4939 0.00000
34 1.6979 0.00000
35 1.8110 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.7935 2.00000
3 -23.7826 2.00000
4 -23.2374 2.00000
5 -14.2933 2.00000
6 -13.1263 2.00000
7 -13.0066 2.00000
8 -11.0749 2.00000
9 -10.2539 2.00000
10 -9.6978 2.00000
11 -9.4773 2.00000
12 -9.2599 2.00000
13 -9.1768 2.00000
14 -8.8655 2.00000
15 -8.7115 2.00000
16 -8.6549 2.00000
17 -8.1626 2.00000
18 -7.5740 2.00000
19 -7.5240 2.00000
20 -7.2363 2.00000
21 -7.0656 2.00000
22 -6.8629 2.00000
23 -6.2158 2.00113
24 -6.1413 2.00582
25 -5.8522 1.99731
26 0.3464 0.00000
27 0.3889 0.00000
28 0.5331 0.00000
29 0.6048 0.00000
30 0.9449 0.00000
31 1.0347 0.00000
32 1.3708 0.00000
33 1.4165 0.00000
34 1.5422 0.00000
35 1.6814 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7935 2.00000
3 -23.7826 2.00000
4 -23.2372 2.00000
5 -14.2933 2.00000
6 -13.1263 2.00000
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14 -8.8663 2.00000
15 -8.7130 2.00000
16 -8.6536 2.00000
17 -8.1633 2.00000
18 -7.5736 2.00000
19 -7.5235 2.00000
20 -7.2360 2.00000
21 -7.0641 2.00000
22 -6.8630 2.00000
23 -6.2185 2.00106
24 -6.1423 2.00571
25 -5.8484 1.98834
26 0.2645 0.00000
27 0.3581 0.00000
28 0.5729 0.00000
29 0.7031 0.00000
30 0.9338 0.00000
31 1.0658 0.00000
32 1.2907 0.00000
33 1.4835 0.00000
34 1.4990 0.00000
35 1.7501 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7936 2.00000
3 -23.7826 2.00000
4 -23.2372 2.00000
5 -14.2939 2.00000
6 -13.1254 2.00000
7 -13.0052 2.00000
8 -11.0761 2.00000
9 -10.3200 2.00000
10 -9.6079 2.00000
11 -9.3415 2.00000
12 -9.2728 2.00000
13 -9.1934 2.00000
14 -9.0232 2.00000
15 -8.7137 2.00000
16 -8.6485 2.00000
17 -8.1539 2.00000
18 -7.5735 2.00000
19 -7.5242 2.00000
20 -7.2415 2.00000
21 -7.0612 2.00000
22 -6.8430 2.00000
23 -6.2190 2.00105
24 -6.1408 2.00587
25 -5.8540 2.00133
26 0.2882 0.00000
27 0.4075 0.00000
28 0.5494 0.00000
29 0.7747 0.00000
30 0.8854 0.00000
31 0.9556 0.00000
32 1.1357 0.00000
33 1.4512 0.00000
34 1.6410 0.00000
35 1.7070 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3244 2.00000
2 -23.7932 2.00000
3 -23.7821 2.00000
4 -23.2369 2.00000
5 -14.2932 2.00000
6 -13.1261 2.00000
7 -13.0064 2.00000
8 -11.0745 2.00000
9 -10.2535 2.00000
10 -9.6974 2.00000
11 -9.4771 2.00000
12 -9.2595 2.00000
13 -9.1767 2.00000
14 -8.8651 2.00000
15 -8.7112 2.00000
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17 -8.1627 2.00000
18 -7.5737 2.00000
19 -7.5231 2.00000
20 -7.2350 2.00000
21 -7.0642 2.00000
22 -6.8621 2.00000
23 -6.2171 2.00110
24 -6.1399 2.00599
25 -5.8530 1.99896
26 0.3138 0.00000
27 0.4089 0.00000
28 0.5507 0.00000
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30 1.0682 0.00000
31 1.2043 0.00000
32 1.3384 0.00000
33 1.4556 0.00000
34 1.5380 0.00000
35 1.6850 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
13.680 -16.762 -0.037 -0.018 0.002 0.047 0.022 -0.003
-16.762 20.568 0.047 0.022 -0.003 -0.060 -0.028 0.003
-0.037 0.047 -10.245 0.013 -0.038 12.654 -0.017 0.051
-0.018 0.022 0.013 -10.247 0.063 -0.017 12.658 -0.084
0.002 -0.003 -0.038 0.063 -10.348 0.051 -0.084 12.793
0.047 -0.060 12.654 -0.017 0.051 -15.550 0.023 -0.068
0.022 -0.028 -0.017 12.658 -0.084 0.023 -15.555 0.112
-0.003 0.003 0.051 -0.084 12.793 -0.068 0.112 -15.736
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.131 0.059 -0.007 0.053 0.024 -0.003
0.576 0.139 0.121 0.056 -0.007 0.024 0.011 -0.001
0.131 0.121 2.257 -0.027 0.075 0.275 -0.018 0.052
0.059 0.056 -0.027 2.288 -0.119 -0.018 0.284 -0.085
-0.007 -0.007 0.075 -0.119 2.477 0.052 -0.085 0.420
0.053 0.024 0.275 -0.018 0.052 0.037 -0.005 0.015
0.024 0.011 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.003 -0.001 0.052 -0.085 0.420 0.015 -0.024 0.079
------------------------ 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 283.14311 1235.88232 -428.52540 -105.77121 -151.00466 -677.33380
Hartree 948.83233 1686.32074 422.86517 -73.24080 -95.04678 -440.30979
E(xc) -204.52910 -203.99975 -204.89012 -0.03734 -0.18856 -0.59815
Local -1808.42434 -3480.76474 -585.15478 177.61326 238.24720 1094.57168
n-local 14.72114 14.06828 15.43005 0.01757 0.39297 0.80808
augment 7.54615 7.00081 8.00612 0.05896 0.19313 0.71293
Kinetic 748.17652 731.48089 761.65416 1.12280 7.73484 21.98631
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0011468 -2.4783980 -3.0817499 -0.2367653 0.3281351 -0.1627355
in kB -4.8083694 -3.9708331 -4.9375099 -0.3793400 0.5257306 -0.2607311
external PRESSURE = -4.5722375 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
-----------------------------------------------------------------------------------------------
-.434E+02 0.182E+03 0.512E+02 0.443E+02 -.197E+03 -.583E+02 -.870E+00 0.152E+02 0.718E+01 0.169E-03 0.412E-04 -.123E-03
-.171E+03 -.556E+02 0.968E+02 0.183E+03 0.592E+02 -.102E+03 -.115E+02 -.384E+01 0.518E+01 -.295E-04 -.847E-04 -.526E-04
0.952E+02 0.451E+02 -.191E+03 -.953E+02 -.489E+02 0.210E+03 0.979E-01 0.400E+01 -.195E+02 -.210E-03 0.176E-04 -.233E-03
0.127E+03 -.136E+03 0.769E+02 -.144E+03 0.140E+03 -.914E+02 0.166E+02 -.440E+01 0.145E+02 0.389E-03 0.223E-03 0.724E-04
0.105E+03 0.144E+03 -.259E+02 -.107E+03 -.146E+03 0.263E+02 0.244E+01 0.236E+01 -.523E+00 0.935E-04 -.529E-03 -.319E-03
-.166E+03 0.815E+02 0.422E+02 0.169E+03 -.833E+02 -.424E+02 -.329E+01 0.182E+01 0.156E+00 -.133E-03 0.219E-03 -.596E-04
0.103E+03 -.102E+03 -.127E+03 -.105E+03 0.104E+03 0.129E+03 0.127E+01 -.209E+01 -.181E+01 -.867E-04 0.609E-03 0.690E-04
-.594E+02 -.155E+03 0.852E+02 0.605E+02 0.158E+03 -.862E+02 -.117E+01 -.302E+01 0.921E+00 0.157E-03 -.151E-03 -.314E-04
0.693E+01 0.381E+02 -.360E+02 -.679E+01 -.404E+02 0.383E+02 -.131E+00 0.234E+01 -.223E+01 -.105E-04 -.378E-04 -.286E-04
0.430E+02 0.200E+02 0.276E+02 -.453E+02 -.205E+02 -.296E+02 0.229E+01 0.455E+00 0.210E+01 0.369E-04 -.202E-04 0.212E-04
-.278E+02 0.240E+02 0.418E+02 0.288E+02 -.252E+02 -.445E+02 -.104E+01 0.128E+01 0.273E+01 -.297E-04 0.282E-04 0.284E-04
-.445E+02 0.117E+02 -.276E+02 0.466E+02 -.119E+02 0.299E+02 -.218E+01 0.263E+00 -.228E+01 -.503E-04 0.211E-04 -.403E-04
0.502E+02 -.167E+02 -.118E+02 -.533E+02 0.174E+02 0.118E+02 0.316E+01 -.582E+00 -.843E-02 0.411E-04 0.187E-04 0.323E-04
-.996E+01 -.279E+02 -.466E+02 0.114E+02 0.294E+02 0.489E+02 -.154E+01 -.142E+01 -.236E+01 -.274E-04 0.382E-04 -.355E-05
0.385E+00 -.637E+01 0.180E+02 0.144E+01 0.948E+01 -.214E+02 -.184E+01 -.321E+01 0.341E+01 -.300E-05 -.334E-04 0.447E-04
0.180E+01 -.247E+02 0.492E+02 -.237E+01 0.257E+02 -.522E+02 0.537E+00 -.943E+00 0.303E+01 0.212E-04 -.647E-05 0.349E-04
-.307E+02 -.400E+02 -.141E+02 0.324E+02 0.423E+02 0.158E+02 -.163E+01 -.221E+01 -.164E+01 -.569E-04 -.369E-04 -.380E-04
0.164E+02 0.959E+01 -.150E+02 -.182E+02 -.128E+02 0.183E+02 0.184E+01 0.323E+01 -.340E+01 0.411E-04 0.398E-04 -.265E-04
-----------------------------------------------------------------------------------------------
-.309E+01 -.926E+01 -.552E+01 0.497E-13 -.121E-12 0.355E-14 0.307E+01 0.923E+01 0.551E+01 0.312E-03 0.356E-03 -.653E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.78296 2.14151 5.01358 -0.028028 0.007313 0.002001
5.83869 4.53881 4.29461 0.134045 -0.206640 -0.011404
3.13170 3.52784 6.65539 -0.021430 0.240377 0.049130
3.50020 5.65144 5.01916 0.044988 0.104621 -0.014327
3.36631 2.11852 5.85182 0.059355 -0.068792 -0.116172
6.13749 2.94284 4.54698 0.013754 0.052694 0.000543
2.90468 5.14949 6.46898 -0.019351 -0.165578 0.060325
4.96414 5.91933 4.30595 -0.095621 -0.018542 -0.020980
3.42552 1.04647 6.87283 0.005442 0.004798 0.025377
2.27378 1.90282 4.85683 0.024510 -0.008911 0.078089
6.61930 2.34523 3.27287 -0.047933 0.005929 0.013710
7.16308 2.82144 5.62028 -0.004816 0.028763 -0.003052
1.44649 5.42593 6.47605 -0.011809 0.062860 0.011019
3.63249 5.82910 7.58089 -0.058294 -0.008019 -0.039170
3.37791 9.27442 4.99286 -0.011525 -0.086521 -0.019877
4.71487 6.35388 2.90954 -0.035869 -0.000042 -0.023633
5.71736 6.94368 5.07136 0.040013 0.049474 0.061248
3.10391 8.79244 5.50060 0.012568 0.006215 -0.052827
-----------------------------------------------------------------------------------
total drift: -0.021209 -0.024645 -0.012160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3174399387 eV
energy without entropy= -91.3314085678 energy(sigma->0) = -91.32209615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.977 0.005 4.215
2 1.232 2.984 0.004 4.221
3 1.237 2.973 0.005 4.215
4 1.239 2.965 0.005 4.210
5 0.673 0.955 0.307 1.936
6 0.670 0.952 0.308 1.929
7 0.674 0.957 0.303 1.933
8 0.673 0.959 0.308 1.940
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
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): 156.460
User time (sec): 155.568
System time (sec): 0.892
Elapsed time (sec): 156.661
Maximum memory used (kb): 893208.
Average memory used (kb): N/A
Minor page faults: 176046
Major page faults: 0
Voluntary context switches: 3438