./iterations/neb0_image05_iter79_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 00:09:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.224 0.487- 5 1.64 6 1.66
2 0.528 0.479 0.419- 6 1.63 8 1.69
3 0.328 0.357 0.675- 7 1.63 5 1.66
4 0.346 0.596 0.547- 18 1.03 7 1.69 8 2.03
5 0.332 0.225 0.575- 9 1.49 10 1.49 1 1.64 3 1.66
6 0.589 0.331 0.444- 12 1.48 11 1.49 2 1.63 1 1.66
7 0.289 0.516 0.683- 13 1.49 14 1.50 3 1.63 4 1.69
8 0.504 0.646 0.428- 17 1.48 16 1.48 15 1.63 2 1.69 4 2.03
9 0.327 0.104 0.662- 5 1.49
10 0.215 0.233 0.483- 5 1.49
11 0.652 0.278 0.319- 6 1.49
12 0.686 0.337 0.556- 6 1.48
13 0.142 0.541 0.675- 7 1.49
14 0.354 0.573 0.805- 7 1.50
15 0.396 0.769 0.434- 8 1.63
16 0.534 0.675 0.286- 8 1.48
17 0.598 0.696 0.531- 8 1.48
18 0.320 0.692 0.521- 4 1.03
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)
0.470134580 0.223950210 0.487173940
0.528419700 0.479329080 0.419070260
0.327705760 0.357476460 0.674927720
0.346451670 0.596499530 0.546595950
0.332171360 0.224674980 0.575276460
0.589296000 0.330595180 0.443776950
0.288819530 0.515686990 0.683191480
0.503562150 0.646268690 0.428113230
0.326822680 0.104151290 0.662283740
0.215325750 0.232625700 0.483340710
0.652108650 0.278355300 0.319237810
0.686040390 0.336501030 0.556247000
0.141711270 0.540776670 0.675324480
0.353663910 0.573243550 0.805009200
0.395544680 0.768815080 0.434226430
0.533726350 0.675481300 0.285964900
0.598252140 0.695813020 0.530755940
0.320329540 0.692273890 0.520541790
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)
0.47013458 0.22395021 0.48717394
0.52841970 0.47932908 0.41907026
0.32770576 0.35747646 0.67492772
0.34645167 0.59649953 0.54659595
0.33217136 0.22467498 0.57527646
0.58929600 0.33059518 0.44377695
0.28881953 0.51568699 0.68319148
0.50356215 0.64626869 0.42811323
0.32682268 0.10415129 0.66228374
0.21532575 0.23262570 0.48334071
0.65210865 0.27835530 0.31923781
0.68604039 0.33650103 0.55624700
0.14171127 0.54077667 0.67532448
0.35366391 0.57324355 0.80500920
0.39554468 0.76881508 0.43422643
0.53372635 0.67548130 0.28596490
0.59825214 0.69581302 0.53075594
0.32032954 0.69227389 0.52054179
position of ions in cartesian coordinates (Angst):
4.70134580 2.23950210 4.87173940
5.28419700 4.79329080 4.19070260
3.27705760 3.57476460 6.74927720
3.46451670 5.96499530 5.46595950
3.32171360 2.24674980 5.75276460
5.89296000 3.30595180 4.43776950
2.88819530 5.15686990 6.83191480
5.03562150 6.46268690 4.28113230
3.26822680 1.04151290 6.62283740
2.15325750 2.32625700 4.83340710
6.52108650 2.78355300 3.19237810
6.86040390 3.36501030 5.56247000
1.41711270 5.40776670 6.75324480
3.53663910 5.73243550 8.05009200
3.95544680 7.68815080 4.34226430
5.33726350 6.75481300 2.85964900
5.98252140 6.95813020 5.30755940
3.20329540 6.92273890 5.20541790
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4070 (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) : 0.3729851E+03 (-0.1430349E+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 = 1139.36820577
-Hartree energ DENC = -2932.57284945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63005820
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00506954
eigenvalues EBANDS = -267.17024804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.98505402 eV
energy without entropy = 372.97998449 energy(sigma->0) = 372.98336418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3695339E+03 (-0.3574317E+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 = 1139.36820577
-Hartree energ DENC = -2932.57284945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63005820
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00517255
eigenvalues EBANDS = -636.70426223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45114285 eV
energy without entropy = 3.44597029 energy(sigma->0) = 3.44941866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9755045E+02 (-0.9720513E+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 = 1139.36820577
-Hartree energ DENC = -2932.57284945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63005820
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178465
eigenvalues EBANDS = -734.26132105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.09930388 eV
energy without entropy = -94.11108853 energy(sigma->0) = -94.10323209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4520220E+01 (-0.4508723E+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 = 1139.36820577
-Hartree energ DENC = -2932.57284945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63005820
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159868
eigenvalues EBANDS = -738.78135540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.61952420 eV
energy without entropy = -98.63112288 energy(sigma->0) = -98.62339042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9854571E-01 (-0.9850662E-01)
number of electron 49.9999982 magnetization
augmentation part 2.6593845 magnetization
Broyden mixing:
rms(total) = 0.21810E+01 rms(broyden)= 0.21800E+01
rms(prec ) = 0.26813E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -2932.57284945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63005820
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -738.87990061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.71806990 eV
energy without entropy = -98.72966809 energy(sigma->0) = -98.72193596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8257028E+01 (-0.2883869E+01)
number of electron 49.9999983 magnetization
augmentation part 2.1094111 magnetization
Broyden mixing:
rms(total) = 0.11165E+01 rms(broyden)= 0.11161E+01
rms(prec ) = 0.12551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3031.54339769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10659030
PAW double counting = 3058.99165021 -2997.31889451
entropy T*S EENTRO = 0.01382342
eigenvalues EBANDS = -636.71417060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46104190 eV
energy without entropy = -90.47486532 energy(sigma->0) = -90.46564971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8485970E+00 (-0.1793243E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0244021 magnetization
Broyden mixing:
rms(total) = 0.46809E+00 rms(broyden)= 0.46802E+00
rms(prec ) = 0.57611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
1.1338 1.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3057.25745624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15925879
PAW double counting = 4594.46143541 -4532.88888727
entropy T*S EENTRO = 0.01284300
eigenvalues EBANDS = -612.10299552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61244487 eV
energy without entropy = -89.62528787 energy(sigma->0) = -89.61672587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3855914E+00 (-0.6139543E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0459100 magnetization
Broyden mixing:
rms(total) = 0.15483E+00 rms(broyden)= 0.15482E+00
rms(prec ) = 0.21842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
2.1542 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3072.26854827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38332137
PAW double counting = 5282.66498811 -5221.08679184
entropy T*S EENTRO = 0.01197534
eigenvalues EBANDS = -597.93515516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22685347 eV
energy without entropy = -89.23882882 energy(sigma->0) = -89.23084525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8351768E-01 (-0.1237680E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0493937 magnetization
Broyden mixing:
rms(total) = 0.43878E-01 rms(broyden)= 0.43856E-01
rms(prec ) = 0.91611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
2.3647 1.1369 1.1369 1.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3087.52161783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31852537
PAW double counting = 5542.74859034 -5481.21565901
entropy T*S EENTRO = 0.01203102
eigenvalues EBANDS = -583.48856266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14333580 eV
energy without entropy = -89.15536682 energy(sigma->0) = -89.14734614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1126068E-01 (-0.4798383E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0375147 magnetization
Broyden mixing:
rms(total) = 0.33329E-01 rms(broyden)= 0.33315E-01
rms(prec ) = 0.60266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
2.3506 2.3506 0.9036 1.1226 1.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3096.48013196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69214558
PAW double counting = 5592.41332998 -5530.89823014
entropy T*S EENTRO = 0.01224852
eigenvalues EBANDS = -574.87479407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13207512 eV
energy without entropy = -89.14432364 energy(sigma->0) = -89.13615796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1785287E-02 (-0.9822755E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0425333 magnetization
Broyden mixing:
rms(total) = 0.11855E-01 rms(broyden)= 0.11850E-01
rms(prec ) = 0.32881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.7122 2.2174 0.9727 1.1167 1.1440 1.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3098.46972830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65164528
PAW double counting = 5528.51021468 -5466.95576503
entropy T*S EENTRO = 0.01224851
eigenvalues EBANDS = -572.88583251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13386041 eV
energy without entropy = -89.14610891 energy(sigma->0) = -89.13794324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2145919E-02 (-0.3160129E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0433247 magnetization
Broyden mixing:
rms(total) = 0.11485E-01 rms(broyden)= 0.11483E-01
rms(prec ) = 0.23432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6023
2.7471 2.7471 0.9426 1.2766 1.2766 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3101.05745674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72735930
PAW double counting = 5531.11974876 -5469.55827904
entropy T*S EENTRO = 0.01225519
eigenvalues EBANDS = -570.38299076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13600632 eV
energy without entropy = -89.14826151 energy(sigma->0) = -89.14009139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 791
total energy-change (2. order) :-0.5320308E-02 (-0.1679211E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0428217 magnetization
Broyden mixing:
rms(total) = 0.66126E-02 rms(broyden)= 0.66112E-02
rms(prec ) = 0.12652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
3.8851 2.3468 2.3468 0.9251 1.0988 1.0988 1.0409 1.0409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3102.65404066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72882652
PAW double counting = 5520.18213010 -5458.61251829
entropy T*S EENTRO = 0.01229058
eigenvalues EBANDS = -568.80137185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14132663 eV
energy without entropy = -89.15361722 energy(sigma->0) = -89.14542349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2666227E-02 (-0.7608925E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0416890 magnetization
Broyden mixing:
rms(total) = 0.41480E-02 rms(broyden)= 0.41467E-02
rms(prec ) = 0.76912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
4.8443 2.5942 2.2986 0.9096 1.1500 1.1885 1.1885 1.0981 1.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3103.84471168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76491787
PAW double counting = 5531.09815519 -5469.53041809
entropy T*S EENTRO = 0.01229653
eigenvalues EBANDS = -567.64758965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14399286 eV
energy without entropy = -89.15628939 energy(sigma->0) = -89.14809170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3293571E-02 (-0.7601786E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0415631 magnetization
Broyden mixing:
rms(total) = 0.34115E-02 rms(broyden)= 0.34094E-02
rms(prec ) = 0.51119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
5.6463 2.6694 2.1644 1.7066 1.0618 1.0618 1.1037 1.1037 0.9006 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3104.07941442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75531070
PAW double counting = 5526.88997128 -5465.32368957
entropy T*S EENTRO = 0.01229400
eigenvalues EBANDS = -567.40511540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14728643 eV
energy without entropy = -89.15958043 energy(sigma->0) = -89.15138443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7543676E-03 (-0.8545781E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0418398 magnetization
Broyden mixing:
rms(total) = 0.21112E-02 rms(broyden)= 0.21110E-02
rms(prec ) = 0.33796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8995
6.2375 2.8613 2.1571 2.1571 1.1105 1.1105 0.9227 1.0364 1.0364 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3104.05240583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75071645
PAW double counting = 5527.28012414 -5465.71310612
entropy T*S EENTRO = 0.01229608
eigenvalues EBANDS = -567.42902249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14804080 eV
energy without entropy = -89.16033688 energy(sigma->0) = -89.15213949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1002931E-02 (-0.2083317E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0420556 magnetization
Broyden mixing:
rms(total) = 0.14047E-02 rms(broyden)= 0.14028E-02
rms(prec ) = 0.21212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
6.6986 3.1211 2.3977 2.0485 1.5894 1.0616 1.0616 1.1373 1.1373 0.8958
0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3104.05413650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74742411
PAW double counting = 5528.49467851 -5466.92759640
entropy T*S EENTRO = 0.01229960
eigenvalues EBANDS = -567.42507002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14904373 eV
energy without entropy = -89.16134333 energy(sigma->0) = -89.15314360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3978392E-03 (-0.4491880E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0420076 magnetization
Broyden mixing:
rms(total) = 0.75236E-03 rms(broyden)= 0.75209E-03
rms(prec ) = 0.10974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9463
7.1026 3.6535 2.6088 2.1730 1.4608 1.0556 1.0556 1.0926 1.0926 1.1045
1.1045 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3104.05232184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74720871
PAW double counting = 5528.57925828 -5467.01243643
entropy T*S EENTRO = 0.01229370
eigenvalues EBANDS = -567.42680097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14944157 eV
energy without entropy = -89.16173527 energy(sigma->0) = -89.15353947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1474193E-03 (-0.2323653E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0420822 magnetization
Broyden mixing:
rms(total) = 0.55622E-03 rms(broyden)= 0.55580E-03
rms(prec ) = 0.75291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9691
7.2871 4.0984 2.5499 2.2675 1.0742 1.0742 1.4741 1.2985 1.2985 1.1832
1.1832 0.9340 0.9340 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3104.03664110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74617027
PAW double counting = 5528.53830270 -5466.97126805
entropy T*S EENTRO = 0.01229295
eigenvalues EBANDS = -567.44180273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14958899 eV
energy without entropy = -89.16188193 energy(sigma->0) = -89.15368664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.9116959E-04 (-0.1434606E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0419768 magnetization
Broyden mixing:
rms(total) = 0.35104E-03 rms(broyden)= 0.35077E-03
rms(prec ) = 0.47611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9662
7.4888 4.3399 2.7393 2.4853 1.9125 1.0364 1.0364 1.2869 1.0489 1.0489
1.1333 1.1333 0.8937 0.9549 0.9549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3104.03824392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74662098
PAW double counting = 5528.75430129 -5467.18747106
entropy T*S EENTRO = 0.01229527
eigenvalues EBANDS = -567.44053970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14968016 eV
energy without entropy = -89.16197543 energy(sigma->0) = -89.15377858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2585878E-04 (-0.3843411E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0419351 magnetization
Broyden mixing:
rms(total) = 0.29582E-03 rms(broyden)= 0.29577E-03
rms(prec ) = 0.37994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9869
7.7084 4.6600 2.7459 2.5531 2.0162 1.4337 1.1157 1.1157 1.2191 1.2191
1.1374 1.1374 0.9663 0.9663 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3104.03922625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74680171
PAW double counting = 5528.70300498 -5467.13618713
entropy T*S EENTRO = 0.01229470
eigenvalues EBANDS = -567.43975100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14970602 eV
energy without entropy = -89.16200071 energy(sigma->0) = -89.15380425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1101577E-04 (-0.3275335E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0419263 magnetization
Broyden mixing:
rms(total) = 0.18290E-03 rms(broyden)= 0.18275E-03
rms(prec ) = 0.23778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.8602 4.8324 2.8245 2.4662 1.9381 1.9381 1.0665 1.0665 1.1334 1.1334
1.1270 1.1270 1.0417 1.0417 0.9430 0.9430 0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3104.03818417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74669496
PAW double counting = 5528.51829202 -5466.95142122
entropy T*S EENTRO = 0.01229373
eigenvalues EBANDS = -567.44074932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14971703 eV
energy without entropy = -89.16201076 energy(sigma->0) = -89.15381494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3557016E-05 (-0.1127720E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0419263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.36820577
-Hartree energ DENC = -3104.03775012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74662386
PAW double counting = 5528.46086887 -5466.89397906
entropy T*S EENTRO = 0.01229443
eigenvalues EBANDS = -567.44113553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14972059 eV
energy without entropy = -89.16201502 energy(sigma->0) = -89.15381873
--------------------------------------------------------------------------------------------------------
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 -79.5530 2 -79.0556 3 -80.0297 4 -80.7321 5 -93.2298
6 -92.8217 7 -93.6506 8 -92.8721 9 -39.8084 10 -39.7075
11 -39.4224 12 -39.3535 13 -40.0864 14 -40.0746 15 -38.8517
16 -39.0561 17 -39.4027 18 -43.8730
E-fermi : -5.1580 XC(G=0): -2.5894 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0838 2.00000
2 -24.1759 2.00000
3 -23.6226 2.00000
4 -22.9411 2.00000
5 -14.5755 2.00000
6 -13.3998 2.00000
7 -13.1130 2.00000
8 -11.7458 2.00000
9 -10.6292 2.00000
10 -10.2510 2.00000
11 -9.6562 2.00000
12 -9.2991 2.00000
13 -9.2048 2.00000
14 -8.8280 2.00000
15 -8.4667 2.00000
16 -8.3405 2.00000
17 -8.1830 2.00000
18 -7.5408 2.00000
19 -7.3386 2.00000
20 -7.0167 2.00000
21 -6.6918 2.00000
22 -6.4199 2.00000
23 -6.1976 2.00000
24 -5.6635 2.00204
25 -5.3222 1.99049
26 -0.0928 -0.00000
27 0.1076 -0.00000
28 0.1744 0.00000
29 0.6600 0.00000
30 0.8502 0.00000
31 1.1149 0.00000
32 1.3425 0.00000
33 1.4680 0.00000
34 1.5678 0.00000
35 1.6569 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0843 2.00000
2 -24.1764 2.00000
3 -23.6231 2.00000
4 -22.9415 2.00000
5 -14.5758 2.00000
6 -13.4003 2.00000
7 -13.1132 2.00000
8 -11.7465 2.00000
9 -10.6288 2.00000
10 -10.2512 2.00000
11 -9.6571 2.00000
12 -9.2994 2.00000
13 -9.2064 2.00000
14 -8.8271 2.00000
15 -8.4676 2.00000
16 -8.3408 2.00000
17 -8.1837 2.00000
18 -7.5414 2.00000
19 -7.3394 2.00000
20 -7.0182 2.00000
21 -6.6924 2.00000
22 -6.4213 2.00000
23 -6.1985 2.00000
24 -5.6647 2.00199
25 -5.3233 1.99308
26 0.0720 -0.00000
27 0.1070 -0.00000
28 0.1951 0.00000
29 0.6261 0.00000
30 0.7161 0.00000
31 1.0362 0.00000
32 1.1477 0.00000
33 1.4162 0.00000
34 1.5607 0.00000
35 1.7128 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0843 2.00000
2 -24.1764 2.00000
3 -23.6230 2.00000
4 -22.9415 2.00000
5 -14.5749 2.00000
6 -13.4022 2.00000
7 -13.1138 2.00000
8 -11.7447 2.00000
9 -10.6264 2.00000
10 -10.2482 2.00000
11 -9.6582 2.00000
12 -9.3128 2.00000
13 -9.2062 2.00000
14 -8.8268 2.00000
15 -8.4669 2.00000
16 -8.3405 2.00000
17 -8.1804 2.00000
18 -7.5380 2.00000
19 -7.3356 2.00000
20 -7.0158 2.00000
21 -6.6864 2.00000
22 -6.4194 2.00000
23 -6.1991 2.00000
24 -5.6741 2.00160
25 -5.3285 2.00468
26 -0.0807 -0.00000
27 0.1468 -0.00000
28 0.2598 0.00000
29 0.6492 0.00000
30 0.8512 0.00000
31 1.0937 0.00000
32 1.2449 0.00000
33 1.4464 0.00000
34 1.4586 0.00000
35 1.6891 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0843 2.00000
2 -24.1764 2.00000
3 -23.6230 2.00000
4 -22.9415 2.00000
5 -14.5759 2.00000
6 -13.4002 2.00000
7 -13.1133 2.00000
8 -11.7463 2.00000
9 -10.6292 2.00000
10 -10.2514 2.00000
11 -9.6567 2.00000
12 -9.3000 2.00000
13 -9.2058 2.00000
14 -8.8284 2.00000
15 -8.4673 2.00000
16 -8.3397 2.00000
17 -8.1839 2.00000
18 -7.5416 2.00000
19 -7.3397 2.00000
20 -7.0158 2.00000
21 -6.6930 2.00000
22 -6.4222 2.00000
23 -6.1981 2.00000
24 -5.6643 2.00201
25 -5.3226 1.99153
26 0.0322 -0.00000
27 0.0625 -0.00000
28 0.1972 0.00000
29 0.5907 0.00000
30 0.7977 0.00000
31 1.1197 0.00000
32 1.2633 0.00000
33 1.3554 0.00000
34 1.5237 0.00000
35 1.7039 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0842 2.00000
2 -24.1765 2.00000
3 -23.6229 2.00000
4 -22.9415 2.00000
5 -14.5748 2.00000
6 -13.4023 2.00000
7 -13.1138 2.00000
8 -11.7448 2.00000
9 -10.6256 2.00000
10 -10.2479 2.00000
11 -9.6585 2.00000
12 -9.3127 2.00000
13 -9.2074 2.00000
14 -8.8255 2.00000
15 -8.4674 2.00000
16 -8.3403 2.00000
17 -8.1807 2.00000
18 -7.5376 2.00000
19 -7.3354 2.00000
20 -7.0166 2.00000
21 -6.6863 2.00000
22 -6.4201 2.00000
23 -6.1994 2.00000
24 -5.6746 2.00159
25 -5.3287 2.00510
26 0.0505 -0.00000
27 0.1485 -0.00000
28 0.3040 0.00000
29 0.6175 0.00000
30 0.8282 0.00000
31 1.0267 0.00000
32 1.1724 0.00000
33 1.3365 0.00000
34 1.4295 0.00000
35 1.5305 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0843 2.00000
2 -24.1764 2.00000
3 -23.6230 2.00000
4 -22.9415 2.00000
5 -14.5749 2.00000
6 -13.4022 2.00000
7 -13.1138 2.00000
8 -11.7448 2.00000
9 -10.6260 2.00000
10 -10.2481 2.00000
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12 -9.3134 2.00000
13 -9.2068 2.00000
14 -8.8268 2.00000
15 -8.4669 2.00000
16 -8.3393 2.00000
17 -8.1808 2.00000
18 -7.5381 2.00000
19 -7.3358 2.00000
20 -7.0141 2.00000
21 -6.6866 2.00000
22 -6.4211 2.00000
23 -6.1987 2.00000
24 -5.6743 2.00160
25 -5.3281 2.00385
26 -0.0243 -0.00000
27 0.0823 -0.00000
28 0.3441 0.00000
29 0.6661 0.00000
30 0.9066 0.00000
31 1.0653 0.00000
32 1.2648 0.00000
33 1.3205 0.00000
34 1.4669 0.00000
35 1.5137 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0843 2.00000
2 -24.1763 2.00000
3 -23.6231 2.00000
4 -22.9415 2.00000
5 -14.5758 2.00000
6 -13.4003 2.00000
7 -13.1133 2.00000
8 -11.7465 2.00000
9 -10.6285 2.00000
10 -10.2510 2.00000
11 -9.6572 2.00000
12 -9.2999 2.00000
13 -9.2069 2.00000
14 -8.8271 2.00000
15 -8.4675 2.00000
16 -8.3396 2.00000
17 -8.1840 2.00000
18 -7.5415 2.00000
19 -7.3396 2.00000
20 -7.0167 2.00000
21 -6.6930 2.00000
22 -6.4227 2.00000
23 -6.1980 2.00000
24 -5.6648 2.00199
25 -5.3231 1.99260
26 0.0228 -0.00000
27 0.1713 0.00000
28 0.2644 0.00000
29 0.6163 0.00000
30 0.8194 0.00000
31 0.9427 0.00000
32 1.2186 0.00000
33 1.3654 0.00000
34 1.5840 0.00000
35 1.6228 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.0839 2.00000
2 -24.1760 2.00000
3 -23.6227 2.00000
4 -22.9411 2.00000
5 -14.5746 2.00000
6 -13.4019 2.00000
7 -13.1136 2.00000
8 -11.7445 2.00000
9 -10.6250 2.00000
10 -10.2475 2.00000
11 -9.6582 2.00000
12 -9.3129 2.00000
13 -9.2076 2.00000
14 -8.8251 2.00000
15 -8.4669 2.00000
16 -8.3388 2.00000
17 -8.1806 2.00000
18 -7.5372 2.00000
19 -7.3351 2.00000
20 -7.0147 2.00000
21 -6.6861 2.00000
22 -6.4211 2.00000
23 -6.1984 2.00000
24 -5.6741 2.00160
25 -5.3283 2.00426
26 0.0557 -0.00000
27 0.1069 -0.00000
28 0.3734 0.00000
29 0.6469 0.00000
30 0.9197 0.00000
31 1.1265 0.00000
32 1.2158 0.00000
33 1.2834 0.00000
34 1.4553 0.00000
35 1.5704 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
13.656 -16.731 -0.048 -0.023 0.013 0.060 0.029 -0.016
-16.731 20.528 0.061 0.029 -0.016 -0.077 -0.037 0.021
-0.048 0.061 -10.233 0.014 -0.041 12.638 -0.019 0.055
-0.023 0.029 0.014 -10.226 0.061 -0.019 12.629 -0.081
0.013 -0.016 -0.041 0.061 -10.307 0.055 -0.081 12.737
0.060 -0.077 12.638 -0.019 0.055 -15.526 0.025 -0.074
0.029 -0.037 -0.019 12.629 -0.081 0.025 -15.513 0.109
-0.016 0.021 0.055 -0.081 12.737 -0.074 0.109 -15.659
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.169 0.080 -0.045 0.069 0.032 -0.018
0.567 0.140 0.157 0.075 -0.042 0.032 0.015 -0.008
0.169 0.157 2.283 -0.031 0.079 0.294 -0.020 0.057
0.080 0.075 -0.031 2.284 -0.113 -0.020 0.287 -0.082
-0.045 -0.042 0.079 -0.113 2.434 0.056 -0.082 0.396
0.069 0.032 0.294 -0.020 0.056 0.043 -0.006 0.016
0.032 0.015 -0.020 0.287 -0.082 -0.006 0.042 -0.023
-0.018 -0.008 0.057 -0.082 0.396 0.016 -0.023 0.072
------------------------ 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 -1.15389 1353.95235 -213.43240 -85.59292 -119.81485 -702.69921
Hartree 761.31340 1727.30711 615.41582 -50.81345 -72.29094 -483.80517
E(xc) -204.24399 -203.22777 -204.50515 -0.03451 -0.29336 -0.68591
Local -1345.48724 -3625.53850 -997.01347 131.47120 185.19402 1169.64515
n-local 13.03122 15.08870 16.13336 -2.17108 0.79014 2.10516
augment 8.05643 5.92033 8.08218 0.66728 0.27240 0.41111
Kinetic 758.82595 714.21245 765.58255 7.69763 5.82232 13.83478
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1250672 -4.7522661 -2.2040559 1.2241512 -0.3202759 -1.1940895
in kB -3.4047345 -7.6139731 -3.5312883 1.9613072 -0.5131388 -1.9131431
external PRESSURE = -4.8499986 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
-----------------------------------------------------------------------------------------------
-.512E+02 0.202E+03 0.707E+02 0.564E+02 -.222E+03 -.802E+02 -.531E+01 0.197E+02 0.948E+01 0.131E-03 -.433E-03 -.267E-03
-.936E+02 -.347E+02 0.136E+03 0.869E+02 0.365E+02 -.144E+03 0.675E+01 -.174E+01 0.726E+01 -.300E-04 0.211E-03 -.235E-03
0.612E+02 0.709E+02 -.190E+03 -.539E+02 -.787E+02 0.207E+03 -.735E+01 0.798E+01 -.174E+02 -.122E-03 -.703E-05 -.845E-04
0.933E+02 -.110E+03 0.768E+00 -.837E+02 0.947E+02 -.124E+02 -.997E+01 0.154E+02 0.118E+02 0.306E-03 -.146E-03 -.268E-03
0.117E+03 0.145E+03 -.150E+02 -.119E+03 -.147E+03 0.137E+02 0.227E+01 0.242E+01 0.116E+01 -.116E-03 -.280E-03 -.179E-03
-.174E+03 0.666E+02 0.505E+02 0.177E+03 -.661E+02 -.502E+02 -.373E+01 -.265E+00 -.297E+00 0.596E-04 0.236E-03 -.220E-03
0.104E+03 -.785E+02 -.144E+03 -.106E+03 0.796E+02 0.147E+03 0.225E+01 -.106E+01 -.275E+01 0.920E-04 0.470E-03 -.331E-03
-.566E+02 -.150E+03 0.675E+02 0.652E+02 0.156E+03 -.711E+02 -.875E+01 -.613E+01 0.358E+01 -.107E-03 -.207E-03 0.237E-04
0.111E+02 0.419E+02 -.280E+02 -.111E+02 -.444E+02 0.299E+02 0.112E+00 0.259E+01 -.187E+01 -.964E-05 -.546E-04 -.220E-04
0.463E+02 0.154E+02 0.272E+02 -.488E+02 -.153E+02 -.292E+02 0.247E+01 -.164E+00 0.197E+01 -.266E-04 -.233E-04 -.328E-04
-.320E+02 0.202E+02 0.409E+02 0.333E+02 -.213E+02 -.436E+02 -.134E+01 0.110E+01 0.265E+01 0.407E-04 -.481E-04 -.514E-04
-.472E+02 0.623E+01 -.283E+02 0.494E+02 -.612E+01 0.307E+02 -.204E+01 -.137E+00 -.240E+01 0.433E-04 -.994E-05 -.126E-04
0.517E+02 -.130E+02 -.124E+02 -.547E+02 0.134E+02 0.124E+02 0.311E+01 -.534E+00 0.198E+00 -.276E-04 0.588E-05 0.594E-05
-.817E+01 -.227E+02 -.486E+02 0.945E+01 0.238E+02 0.511E+02 -.139E+01 -.121E+01 -.259E+01 0.143E-04 0.444E-04 0.363E-04
0.113E+02 -.447E+02 0.184E+02 -.119E+02 0.465E+02 -.190E+02 0.100E+01 -.191E+01 0.294E+00 0.347E-04 0.126E-04 -.510E-05
-.133E+02 -.232E+02 0.458E+02 0.141E+02 0.239E+02 -.490E+02 -.585E+00 -.610E+00 0.299E+01 0.337E-04 0.274E-04 -.203E-04
-.388E+02 -.301E+02 -.218E+02 0.410E+02 0.313E+02 0.240E+02 -.200E+01 -.107E+01 -.219E+01 -.258E-04 0.259E-04 -.316E-04
0.423E+02 -.900E+02 0.162E+02 -.441E+02 0.953E+02 -.175E+02 0.167E+01 -.597E+01 0.169E+01 0.112E-03 -.330E-03 0.895E-04
-----------------------------------------------------------------------------------------------
0.228E+02 -.284E+02 -.136E+02 -.568E-13 0.000E+00 0.000E+00 -.228E+02 0.284E+02 0.136E+02 0.401E-03 -.505E-03 -.160E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70135 2.23950 4.87174 -0.057186 0.013886 0.029057
5.28420 4.79329 4.19070 -0.000505 0.072817 -0.128291
3.27706 3.57476 6.74928 -0.021581 0.133197 -0.051383
3.46452 5.96500 5.46596 -0.409208 0.378053 0.149036
3.32171 2.24675 5.75276 -0.026459 0.059520 -0.080731
5.89296 3.30595 4.43777 -0.054027 0.211424 -0.006610
2.88820 5.15687 6.83191 -0.137131 0.035430 0.188033
5.03562 6.46269 4.28113 -0.132723 -0.024499 0.001886
3.26823 1.04151 6.62284 0.044864 0.045164 -0.034473
2.15326 2.32626 4.83341 -0.028922 -0.048350 -0.004368
6.52109 2.78355 3.19238 -0.062121 -0.013542 0.036534
6.86040 3.36501 5.56247 0.152664 -0.024305 0.059936
1.41711 5.40777 6.75324 0.074303 -0.125165 0.187724
3.53664 5.73244 8.05009 -0.117182 -0.098074 -0.133789
3.95545 7.68815 4.34226 0.409866 -0.161008 -0.312538
5.33726 6.75481 2.85965 0.254573 0.102888 -0.223217
5.98252 6.95813 5.30756 0.171075 0.091753 -0.029419
3.20330 6.92274 5.20542 -0.060300 -0.649190 0.352615
-----------------------------------------------------------------------------------
total drift: 0.004805 0.005153 0.025014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1497205897 eV
energy without entropy= -89.1620150169 energy(sigma->0) = -89.15381873
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.211
2 1.232 2.976 0.004 4.213
3 1.236 2.970 0.005 4.211
4 1.250 2.951 0.008 4.209
5 0.673 0.953 0.300 1.927
6 0.670 0.956 0.311 1.937
7 0.676 0.949 0.286 1.911
8 0.661 0.896 0.229 1.785
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.148 0.000 0.000 0.149
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.132 0.005 0.000 0.138
--------------------------------------------------
tot 9.13 15.63 1.15 25.91
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.622
User time (sec): 157.814
System time (sec): 0.808
Elapsed time (sec): 158.740
Maximum memory used (kb): 880616.
Average memory used (kb): N/A
Minor page faults: 146012
Major page faults: 0
Voluntary context switches: 2496