iterations/neb0_image06_iter15_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:09:39
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 0.227 0.484- 6 1.63 5 1.65
2 0.557 0.463 0.385- 8 1.67 6 1.69
3 0.332 0.361 0.670- 5 1.62 7 1.68
4 0.341 0.621 0.564- 7 1.72 8 2.14
5 0.332 0.230 0.574- 9 1.49 10 1.50 3 1.62 1 1.65
6 0.603 0.310 0.440- 11 1.49 12 1.49 1 1.63 2 1.69
7 0.284 0.521 0.691- 14 1.54 13 1.55 3 1.68 4 1.72
8 0.506 0.616 0.427- 17 1.48 16 1.58 2 1.67 4 2.14
9 0.332 0.112 0.665- 5 1.49
10 0.215 0.232 0.480- 5 1.50
11 0.667 0.237 0.327- 6 1.49
12 0.696 0.326 0.555- 6 1.49
13 0.129 0.513 0.704- 7 1.55
14 0.343 0.554 0.829- 7 1.54
15 0.345 0.800 0.413-
16 0.540 0.689 0.291- 8 1.58
17 0.591 0.679 0.531- 8 1.48
18 0.329 0.781 0.502-
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)
0.469572370 0.226874570 0.483697870
0.557349780 0.463144360 0.385471170
0.331902060 0.361241420 0.669958100
0.340707730 0.620857930 0.563737010
0.331550430 0.230198940 0.574238420
0.603173390 0.309985510 0.439747410
0.283612210 0.521147860 0.691122540
0.505705830 0.615956060 0.427182850
0.331593490 0.112053010 0.664554740
0.215121330 0.231820880 0.479987630
0.666584850 0.236596550 0.326692310
0.696085460 0.326374900 0.555490920
0.129420950 0.512797900 0.703614880
0.343201140 0.554365450 0.829117280
0.344852470 0.799597720 0.413123160
0.539597930 0.689247070 0.291069910
0.591482670 0.678895350 0.530637210
0.328572070 0.781362500 0.501614580
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)
0.46957237 0.22687457 0.48369787
0.55734978 0.46314436 0.38547117
0.33190206 0.36124142 0.66995810
0.34070773 0.62085793 0.56373701
0.33155043 0.23019894 0.57423842
0.60317339 0.30998551 0.43974741
0.28361221 0.52114786 0.69112254
0.50570583 0.61595606 0.42718285
0.33159349 0.11205301 0.66455474
0.21512133 0.23182088 0.47998763
0.66658485 0.23659655 0.32669231
0.69608546 0.32637490 0.55549092
0.12942095 0.51279790 0.70361488
0.34320114 0.55436545 0.82911728
0.34485247 0.79959772 0.41312316
0.53959793 0.68924707 0.29106991
0.59148267 0.67889535 0.53063721
0.32857207 0.78136250 0.50161458
position of ions in cartesian coordinates (Angst):
4.69572370 2.26874570 4.83697870
5.57349780 4.63144360 3.85471170
3.31902060 3.61241420 6.69958100
3.40707730 6.20857930 5.63737010
3.31550430 2.30198940 5.74238420
6.03173390 3.09985510 4.39747410
2.83612210 5.21147860 6.91122540
5.05705830 6.15956060 4.27182850
3.31593490 1.12053010 6.64554740
2.15121330 2.31820880 4.79987630
6.66584850 2.36596550 3.26692310
6.96085460 3.26374900 5.55490920
1.29420950 5.12797900 7.03614880
3.43201140 5.54365450 8.29117280
3.44852470 7.99597720 4.13123160
5.39597930 6.89247070 2.91069910
5.91482670 6.78895350 5.30637210
3.28572070 7.81362500 5.01614580
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3612806E+03 (-0.1417924E+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 = 943.85109906
-Hartree energ DENC = -2757.34160542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08905611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01517048
eigenvalues EBANDS = -257.02755536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.28064189 eV
energy without entropy = 361.29581237 energy(sigma->0) = 361.28569872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3573569E+03 (-0.3444323E+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 = 943.85109906
-Hartree energ DENC = -2757.34160542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08905611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00769414
eigenvalues EBANDS = -614.40730500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92375687 eV
energy without entropy = 3.91606273 energy(sigma->0) = 3.92119216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9704219E+02 (-0.9652004E+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 = 943.85109906
-Hartree energ DENC = -2757.34160542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08905611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01376529
eigenvalues EBANDS = -711.45556496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.11843194 eV
energy without entropy = -93.13219723 energy(sigma->0) = -93.12302037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4728434E+01 (-0.4709604E+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 = 943.85109906
-Hartree energ DENC = -2757.34160542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08905611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01600392
eigenvalues EBANDS = -716.18623774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.84686609 eV
energy without entropy = -97.86287001 energy(sigma->0) = -97.85220073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1031445E+00 (-0.1030998E+00)
number of electron 50.0000071 magnetization
augmentation part 2.6532751 magnetization
Broyden mixing:
rms(total) = 0.21375E+01 rms(broyden)= 0.21366E+01
rms(prec ) = 0.26673E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2757.34160542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08905611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01582377
eigenvalues EBANDS = -716.28920214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.95001063 eV
energy without entropy = -97.96583441 energy(sigma->0) = -97.95528522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8460112E+01 (-0.3203592E+01)
number of electron 50.0000060 magnetization
augmentation part 2.0265066 magnetization
Broyden mixing:
rms(total) = 0.11132E+01 rms(broyden)= 0.11127E+01
rms(prec ) = 0.12430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
1.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2857.72122170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.66895298
PAW double counting = 2948.55453731 -2886.78607225
entropy T*S EENTRO = 0.01859583
eigenvalues EBANDS = -612.71094095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48989854 eV
energy without entropy = -89.50849437 energy(sigma->0) = -89.49609715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7190599E+00 (-0.1685119E+00)
number of electron 50.0000060 magnetization
augmentation part 1.9661273 magnetization
Broyden mixing:
rms(total) = 0.48490E+00 rms(broyden)= 0.48485E+00
rms(prec ) = 0.59327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
1.0773 1.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2875.50833919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19400852
PAW double counting = 4239.29542110 -4177.49640824
entropy T*S EENTRO = 0.02025655
eigenvalues EBANDS = -595.76202766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77083867 eV
energy without entropy = -88.79109522 energy(sigma->0) = -88.77759085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3719606E+00 (-0.6848941E-01)
number of electron 50.0000060 magnetization
augmentation part 1.9892381 magnetization
Broyden mixing:
rms(total) = 0.17303E+00 rms(broyden)= 0.17300E+00
rms(prec ) = 0.23692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
2.1102 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2890.80184340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.41981212
PAW double counting = 4891.29213660 -4829.45626238
entropy T*S EENTRO = 0.01691318
eigenvalues EBANDS = -581.35588447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.39887810 eV
energy without entropy = -88.41579128 energy(sigma->0) = -88.40451583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8962018E-01 (-0.1646864E-01)
number of electron 50.0000060 magnetization
augmentation part 1.9782963 magnetization
Broyden mixing:
rms(total) = 0.57044E-01 rms(broyden)= 0.57012E-01
rms(prec ) = 0.97475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
2.2561 1.2273 0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2906.82688940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39463406
PAW double counting = 5118.03469576 -5056.25247335
entropy T*S EENTRO = 0.01629194
eigenvalues EBANDS = -566.16176717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.30925792 eV
energy without entropy = -88.32554985 energy(sigma->0) = -88.31468856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.1028735E-01 (-0.1922118E-02)
number of electron 50.0000060 magnetization
augmentation part 1.9783339 magnetization
Broyden mixing:
rms(total) = 0.31627E-01 rms(broyden)= 0.31622E-01
rms(prec ) = 0.65769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
2.2789 1.7942 1.0257 1.0257 0.9526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2911.39064014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.58584770
PAW double counting = 5129.69799639 -5067.91406722
entropy T*S EENTRO = 0.01645855
eigenvalues EBANDS = -561.78081608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.29897056 eV
energy without entropy = -88.31542911 energy(sigma->0) = -88.30445674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) : 0.1037028E-02 (-0.1697685E-02)
number of electron 50.0000060 magnetization
augmentation part 1.9805183 magnetization
Broyden mixing:
rms(total) = 0.18987E-01 rms(broyden)= 0.18976E-01
rms(prec ) = 0.42926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
2.3747 2.1251 1.0166 1.0166 0.9637 0.9637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2915.64858807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.70424482
PAW double counting = 5106.27265754 -5044.47695501
entropy T*S EENTRO = 0.01679676
eigenvalues EBANDS = -557.65233983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.29793353 eV
energy without entropy = -88.31473029 energy(sigma->0) = -88.30353245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2324777E-02 (-0.4384556E-03)
number of electron 50.0000060 magnetization
augmentation part 1.9780564 magnetization
Broyden mixing:
rms(total) = 0.11154E-01 rms(broyden)= 0.11150E-01
rms(prec ) = 0.27856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.6082 2.4915 0.9508 1.1220 1.1220 1.0096 1.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2918.36386541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76994904
PAW double counting = 5093.74701107 -5031.94269522
entropy T*S EENTRO = 0.01680674
eigenvalues EBANDS = -555.01371477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.30025831 eV
energy without entropy = -88.31706505 energy(sigma->0) = -88.30586056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3875665E-02 (-0.2670271E-03)
number of electron 50.0000060 magnetization
augmentation part 1.9808713 magnetization
Broyden mixing:
rms(total) = 0.97709E-02 rms(broyden)= 0.97676E-02
rms(prec ) = 0.18171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5846
3.1690 2.6795 1.8865 0.9177 1.0561 1.0561 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2920.27418588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78710366
PAW double counting = 5077.40461359 -5015.58418894
entropy T*S EENTRO = 0.01685347
eigenvalues EBANDS = -553.14058012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.30413397 eV
energy without entropy = -88.32098745 energy(sigma->0) = -88.30975180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3508312E-02 (-0.1151566E-03)
number of electron 50.0000060 magnetization
augmentation part 1.9788355 magnetization
Broyden mixing:
rms(total) = 0.59189E-02 rms(broyden)= 0.59164E-02
rms(prec ) = 0.10348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6926
4.3555 2.5924 2.0025 1.1995 0.9299 1.0548 1.0548 1.0220 1.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2921.91321110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81885073
PAW double counting = 5082.05244056 -5020.23172004
entropy T*S EENTRO = 0.01710773
eigenvalues EBANDS = -551.53736043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.30764229 eV
energy without entropy = -88.32475002 energy(sigma->0) = -88.31334486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2717767E-02 (-0.1274751E-03)
number of electron 50.0000060 magnetization
augmentation part 1.9782293 magnetization
Broyden mixing:
rms(total) = 0.53227E-02 rms(broyden)= 0.53179E-02
rms(prec ) = 0.77509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
4.8651 2.7136 2.1634 1.1355 1.1355 0.9131 0.9700 0.9700 1.0018 1.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2922.49016253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.82201441
PAW double counting = 5082.59669489 -5020.77790090
entropy T*S EENTRO = 0.01736557
eigenvalues EBANDS = -550.96462174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.31036005 eV
energy without entropy = -88.32772562 energy(sigma->0) = -88.31614858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1084935E-02 (-0.3980080E-04)
number of electron 50.0000060 magnetization
augmentation part 1.9789144 magnetization
Broyden mixing:
rms(total) = 0.44247E-02 rms(broyden)= 0.44233E-02
rms(prec ) = 0.61145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6761
5.3471 2.4672 2.4672 1.0442 1.0442 0.9374 0.9374 1.2473 1.0720 1.0720
0.8012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2922.55733781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81852023
PAW double counting = 5082.64303766 -5020.82332863
entropy T*S EENTRO = 0.01737978
eigenvalues EBANDS = -550.89596646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.31144499 eV
energy without entropy = -88.32882477 energy(sigma->0) = -88.31723825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.8151211E-03 (-0.4357272E-04)
number of electron 50.0000060 magnetization
augmentation part 1.9790453 magnetization
Broyden mixing:
rms(total) = 0.26360E-02 rms(broyden)= 0.26328E-02
rms(prec ) = 0.38137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7904
6.3806 2.8687 2.2913 1.9243 1.1459 0.9342 1.0826 1.0826 0.9546 0.9546
0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2922.61971245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81896196
PAW double counting = 5083.57057734 -5021.75086382
entropy T*S EENTRO = 0.01734290
eigenvalues EBANDS = -550.83481629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.31226011 eV
energy without entropy = -88.32960301 energy(sigma->0) = -88.31804108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.7034488E-03 (-0.1400594E-04)
number of electron 50.0000060 magnetization
augmentation part 1.9793551 magnetization
Broyden mixing:
rms(total) = 0.11024E-02 rms(broyden)= 0.11008E-02
rms(prec ) = 0.17395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8484
7.0308 3.2987 2.5939 2.0308 1.4514 1.0397 1.0397 0.8946 0.8946 0.9676
0.9676 0.9102 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2922.51405792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81005898
PAW double counting = 5081.96081598 -5020.14023837
entropy T*S EENTRO = 0.01736967
eigenvalues EBANDS = -550.93316216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.31296356 eV
energy without entropy = -88.33033323 energy(sigma->0) = -88.31875345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3479232E-03 (-0.3679139E-05)
number of electron 50.0000060 magnetization
augmentation part 1.9792278 magnetization
Broyden mixing:
rms(total) = 0.73040E-03 rms(broyden)= 0.73000E-03
rms(prec ) = 0.10212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8416
7.1681 3.4883 2.4051 2.4051 1.5645 0.9001 0.9001 1.0490 1.0490 1.0003
0.9873 0.8922 0.9865 0.9865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2922.56256476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81184751
PAW double counting = 5083.22081564 -5021.40055888
entropy T*S EENTRO = 0.01739752
eigenvalues EBANDS = -550.88649876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.31331148 eV
energy without entropy = -88.33070900 energy(sigma->0) = -88.31911065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1386644E-03 (-0.2531104E-05)
number of electron 50.0000060 magnetization
augmentation part 1.9789953 magnetization
Broyden mixing:
rms(total) = 0.48196E-03 rms(broyden)= 0.48131E-03
rms(prec ) = 0.65529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
7.4441 4.1730 2.6445 2.3326 1.8541 1.5647 0.9123 0.9123 0.9107 0.9549
0.9549 1.0190 1.0190 1.0025 1.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2922.56533366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81201545
PAW double counting = 5083.44449485 -5021.62463395
entropy T*S EENTRO = 0.01742541
eigenvalues EBANDS = -550.88366849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.31345015 eV
energy without entropy = -88.33087556 energy(sigma->0) = -88.31925862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5038756E-04 (-0.4995188E-06)
number of electron 50.0000060 magnetization
augmentation part 1.9790017 magnetization
Broyden mixing:
rms(total) = 0.24864E-03 rms(broyden)= 0.24859E-03
rms(prec ) = 0.33275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9413
7.7639 4.6592 2.6357 2.6357 2.0537 1.6166 0.9149 0.9149 1.0565 1.0565
0.9718 0.9718 1.0178 1.0178 0.9115 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2922.55710951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81182523
PAW double counting = 5083.34213086 -5021.52217231
entropy T*S EENTRO = 0.01742184
eigenvalues EBANDS = -550.89184690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.31350053 eV
energy without entropy = -88.33092237 energy(sigma->0) = -88.31930781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1905517E-04 (-0.5108038E-06)
number of electron 50.0000060 magnetization
augmentation part 1.9790653 magnetization
Broyden mixing:
rms(total) = 0.16502E-03 rms(broyden)= 0.16479E-03
rms(prec ) = 0.21499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8886
7.8362 4.7774 2.7304 2.5816 2.0426 1.6205 0.9191 0.9191 1.0563 1.0563
0.9457 0.9457 0.9153 0.9319 0.9319 0.9483 0.9483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2922.54819197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81144230
PAW double counting = 5083.05038688 -5021.23035172
entropy T*S EENTRO = 0.01741954
eigenvalues EBANDS = -550.90047488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.31351959 eV
energy without entropy = -88.33093913 energy(sigma->0) = -88.31932610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3703869E-05 (-0.7103465E-07)
number of electron 50.0000060 magnetization
augmentation part 1.9790653 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.85109906
-Hartree energ DENC = -2922.55131679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81162574
PAW double counting = 5082.98625121 -5021.16625943
entropy T*S EENTRO = 0.01742096
eigenvalues EBANDS = -550.89749523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.31352329 eV
energy without entropy = -88.33094425 energy(sigma->0) = -88.31933028
--------------------------------------------------------------------------------------------------------
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 -79.6698 2 -80.0768 3 -79.4040 4 -78.8300 5 -92.9653
6 -93.3768 7 -93.0590 8 -94.3055 9 -39.4973 10 -39.5368
11 -39.9039 12 -39.8434 13 -39.4169 14 -39.3352 15 -39.3253
16 -40.2715 17 -40.0629 18 -39.9280
E-fermi : -5.3438 XC(G=0): -2.6463 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1684 2.00000
2 -23.7167 2.00000
3 -23.2802 2.00000
4 -21.9178 2.00000
5 -14.0887 2.00000
6 -13.0743 2.00000
7 -12.4150 2.00000
8 -10.6961 2.00000
9 -10.3170 2.00000
10 -9.5923 2.00000
11 -9.2901 2.00000
12 -9.0838 2.00000
13 -9.0138 2.00000
14 -8.6288 2.00000
15 -8.3790 2.00000
16 -8.0086 2.00000
17 -7.8518 2.00000
18 -7.3975 2.00000
19 -7.3064 2.00000
20 -6.8783 2.00000
21 -6.7885 2.00000
22 -6.2752 2.00000
23 -6.0529 2.00001
24 -5.7113 2.02606
25 -5.4992 1.96802
26 -1.8955 -0.00000
27 -0.0673 -0.00000
28 0.3866 0.00000
29 0.5697 0.00000
30 0.6157 0.00000
31 0.9342 0.00000
32 1.2723 0.00000
33 1.3616 0.00000
34 1.4553 0.00000
35 1.6221 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1688 2.00000
2 -23.7173 2.00000
3 -23.2808 2.00000
4 -21.9183 2.00000
5 -14.0890 2.00000
6 -13.0744 2.00000
7 -12.4155 2.00000
8 -10.6964 2.00000
9 -10.3151 2.00000
10 -9.5945 2.00000
11 -9.2922 2.00000
12 -9.0835 2.00000
13 -9.0140 2.00000
14 -8.6286 2.00000
15 -8.3795 2.00000
16 -8.0096 2.00000
17 -7.8527 2.00000
18 -7.3984 2.00000
19 -7.3068 2.00000
20 -6.8795 2.00000
21 -6.7911 2.00000
22 -6.2708 2.00000
23 -6.0565 2.00001
24 -5.7124 2.02567
25 -5.5025 1.97697
26 -1.8928 -0.00000
27 0.0039 0.00000
28 0.4571 0.00000
29 0.5871 0.00000
30 0.6785 0.00000
31 0.8853 0.00000
32 0.9609 0.00000
33 1.3164 0.00000
34 1.4653 0.00000
35 1.6831 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1688 2.00000
2 -23.7172 2.00000
3 -23.2808 2.00000
4 -21.9183 2.00000
5 -14.0881 2.00000
6 -13.0747 2.00000
7 -12.4178 2.00000
8 -10.6900 2.00000
9 -10.3227 2.00000
10 -9.5788 2.00000
11 -9.2893 2.00000
12 -9.1027 2.00000
13 -9.0018 2.00000
14 -8.6544 2.00000
15 -8.3830 2.00000
16 -8.0153 2.00000
17 -7.8401 2.00000
18 -7.3913 2.00000
19 -7.2850 2.00000
20 -6.8766 2.00000
21 -6.7941 2.00000
22 -6.2780 2.00000
23 -6.0397 2.00001
24 -5.7397 2.01706
25 -5.5026 1.97700
26 -1.8820 -0.00000
27 -0.0483 -0.00000
28 0.4352 0.00000
29 0.4678 0.00000
30 0.8941 0.00000
31 0.9613 0.00000
32 1.0827 0.00000
33 1.2294 0.00000
34 1.4242 0.00000
35 1.5840 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1689 2.00000
2 -23.7172 2.00000
3 -23.2807 2.00000
4 -21.9183 2.00000
5 -14.0890 2.00000
6 -13.0744 2.00000
7 -12.4153 2.00000
8 -10.6964 2.00000
9 -10.3170 2.00000
10 -9.5925 2.00000
11 -9.2907 2.00000
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13 -9.0151 2.00000
14 -8.6298 2.00000
15 -8.3780 2.00000
16 -8.0108 2.00000
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18 -7.3992 2.00000
19 -7.3070 2.00000
20 -6.8769 2.00000
21 -6.7895 2.00000
22 -6.2754 2.00000
23 -6.0538 2.00001
24 -5.7125 2.02561
25 -5.5016 1.97441
26 -1.8951 -0.00000
27 0.0034 0.00000
28 0.4435 0.00000
29 0.6318 0.00000
30 0.6571 0.00000
31 0.7717 0.00000
32 1.0380 0.00000
33 1.3183 0.00000
34 1.4623 0.00000
35 1.6117 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1688 2.00000
2 -23.7173 2.00000
3 -23.2806 2.00000
4 -21.9182 2.00000
5 -14.0881 2.00000
6 -13.0747 2.00000
7 -12.4179 2.00000
8 -10.6899 2.00000
9 -10.3206 2.00000
10 -9.5805 2.00000
11 -9.2908 2.00000
12 -9.1018 2.00000
13 -9.0014 2.00000
14 -8.6536 2.00000
15 -8.3829 2.00000
16 -8.0156 2.00000
17 -7.8404 2.00000
18 -7.3914 2.00000
19 -7.2846 2.00000
20 -6.8770 2.00000
21 -6.7957 2.00000
22 -6.2729 2.00000
23 -6.0429 2.00001
24 -5.7397 2.01705
25 -5.5051 1.98343
26 -1.8793 -0.00000
27 0.0285 0.00000
28 0.4633 0.00000
29 0.6283 0.00000
30 0.8635 0.00000
31 0.8789 0.00000
32 0.9813 0.00000
33 1.1551 0.00000
34 1.3523 0.00000
35 1.5357 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1687 2.00000
2 -23.7172 2.00000
3 -23.2808 2.00000
4 -21.9183 2.00000
5 -14.0882 2.00000
6 -13.0746 2.00000
7 -12.4179 2.00000
8 -10.6899 2.00000
9 -10.3225 2.00000
10 -9.5785 2.00000
11 -9.2894 2.00000
12 -9.1022 2.00000
13 -9.0026 2.00000
14 -8.6549 2.00000
15 -8.3813 2.00000
16 -8.0170 2.00000
17 -7.8402 2.00000
18 -7.3922 2.00000
19 -7.2848 2.00000
20 -6.8743 2.00000
21 -6.7940 2.00000
22 -6.2775 2.00000
23 -6.0397 2.00001
24 -5.7396 2.01709
25 -5.5041 1.98102
26 -1.8820 -0.00000
27 0.0072 0.00000
28 0.4406 0.00000
29 0.6068 0.00000
30 0.8638 0.00000
31 0.9470 0.00000
32 1.0136 0.00000
33 1.2339 0.00000
34 1.3242 0.00000
35 1.3369 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1688 2.00000
2 -23.7172 2.00000
3 -23.2808 2.00000
4 -21.9182 2.00000
5 -14.0890 2.00000
6 -13.0744 2.00000
7 -12.4156 2.00000
8 -10.6962 2.00000
9 -10.3148 2.00000
10 -9.5942 2.00000
11 -9.2922 2.00000
12 -9.0833 2.00000
13 -9.0145 2.00000
14 -8.6291 2.00000
15 -8.3779 2.00000
16 -8.0112 2.00000
17 -7.8530 2.00000
18 -7.3995 2.00000
19 -7.3067 2.00000
20 -6.8773 2.00000
21 -6.7911 2.00000
22 -6.2703 2.00000
23 -6.0564 2.00001
24 -5.7126 2.02558
25 -5.5043 1.98161
26 -1.8933 -0.00000
27 0.0386 0.00000
28 0.5144 0.00000
29 0.6256 0.00000
30 0.7647 0.00000
31 0.8794 0.00000
32 1.0876 0.00000
33 1.2113 0.00000
34 1.3026 0.00000
35 1.3994 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1683 2.00000
2 -23.7169 2.00000
3 -23.2804 2.00000
4 -21.9179 2.00000
5 -14.0880 2.00000
6 -13.0744 2.00000
7 -12.4178 2.00000
8 -10.6895 2.00000
9 -10.3202 2.00000
10 -9.5800 2.00000
11 -9.2904 2.00000
12 -9.1011 2.00000
13 -9.0018 2.00000
14 -8.6537 2.00000
15 -8.3810 2.00000
16 -8.0171 2.00000
17 -7.8403 2.00000
18 -7.3919 2.00000
19 -7.2840 2.00000
20 -6.8743 2.00000
21 -6.7951 2.00000
22 -6.2718 2.00000
23 -6.0421 2.00001
24 -5.7391 2.01723
25 -5.5062 1.98613
26 -1.8801 -0.00000
27 0.0674 0.00000
28 0.4985 0.00000
29 0.6221 0.00000
30 0.9107 0.00000
31 0.9531 0.00000
32 1.0890 0.00000
33 1.1563 0.00000
34 1.3017 0.00000
35 1.5266 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
13.677 -16.758 -0.042 -0.021 -0.002 0.053 0.026 0.002
-16.758 20.563 0.053 0.026 0.002 -0.067 -0.033 -0.003
-0.042 0.053 -10.243 0.012 -0.038 12.652 -0.017 0.050
-0.021 0.026 0.012 -10.247 0.062 -0.017 12.658 -0.082
-0.002 0.002 -0.038 0.062 -10.343 0.050 -0.082 12.786
0.053 -0.067 12.652 -0.017 0.050 -15.546 0.022 -0.068
0.026 -0.033 -0.017 12.658 -0.082 0.022 -15.554 0.111
0.002 -0.003 0.050 -0.082 12.786 -0.068 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.148 0.069 0.006 0.060 0.028 0.002
0.575 0.140 0.136 0.066 0.005 0.027 0.013 0.001
0.148 0.136 2.265 -0.022 0.073 0.277 -0.016 0.051
0.069 0.066 -0.022 2.296 -0.123 -0.016 0.288 -0.085
0.006 0.005 0.073 -0.123 2.464 0.051 -0.085 0.415
0.060 0.027 0.277 -0.016 0.051 0.038 -0.005 0.014
0.028 0.013 -0.016 0.288 -0.085 -0.005 0.042 -0.024
0.002 0.001 0.051 -0.085 0.415 0.014 -0.024 0.078
------------------------ 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 -33.24514 1170.30466 -193.21056 -94.25942 -51.48567 -673.27534
Hartree 712.79410 1610.51061 599.24952 -60.33528 -43.42604 -456.74207
E(xc) -202.19026 -201.42034 -202.27709 -0.22719 -0.23233 -0.66727
Local -1258.57752 -3337.83174 -993.50581 149.30664 95.60261 1111.66291
n-local 13.54078 15.11196 18.24026 1.13298 1.76973 0.37963
augment 7.29919 6.42491 7.03632 0.23701 -0.27660 0.84034
Kinetic 742.72882 723.73531 743.71282 4.39487 -0.85282 23.72149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1169604 -5.6315677 -13.2214769 0.2496142 1.0988851 5.9196900
in kB -16.2091646 -9.0227701 -21.1831505 0.3999262 1.7606088 9.4843931
external PRESSURE = -15.4716951 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
-----------------------------------------------------------------------------------------------
-.297E+02 0.182E+03 0.644E+02 0.290E+02 -.200E+03 -.729E+02 0.712E+00 0.170E+02 0.845E+01 -.337E-03 0.137E-03 0.551E-03
-.930E+02 -.416E+02 0.154E+03 0.958E+02 0.405E+02 -.173E+03 -.326E+01 0.138E+01 0.197E+02 -.490E-04 0.119E-03 -.280E-03
0.472E+02 0.483E+02 -.169E+03 -.386E+02 -.499E+02 0.186E+03 -.879E+01 0.262E+01 -.163E+02 -.345E-03 -.843E-04 -.130E-03
0.663E+02 -.136E+03 0.558E+01 -.684E+02 0.155E+03 -.166E+02 0.309E+01 -.205E+02 0.108E+02 -.204E-03 0.290E-03 0.504E-03
0.117E+03 0.140E+03 -.823E+01 -.120E+03 -.141E+03 0.942E+01 0.267E+01 0.933E+00 -.131E+01 -.504E-03 -.302E-03 0.298E-03
-.168E+03 0.641E+02 0.329E+02 0.171E+03 -.667E+02 -.317E+02 -.311E+01 0.304E+01 -.129E+01 0.273E-03 0.629E-03 -.447E-04
0.993E+02 -.726E+02 -.128E+03 -.100E+03 0.721E+02 0.130E+03 0.141E+01 0.172E+00 -.308E+01 -.115E-03 0.403E-03 0.657E-04
-.148E+02 -.133E+03 0.489E+02 0.280E+02 0.135E+03 -.494E+02 -.134E+02 -.237E+01 0.150E+01 0.397E-04 -.303E-03 0.130E-03
0.978E+01 0.413E+02 -.295E+02 -.978E+01 -.438E+02 0.313E+02 -.759E-02 0.251E+01 -.197E+01 -.776E-04 -.473E-04 0.137E-04
0.450E+02 0.145E+02 0.268E+02 -.473E+02 -.145E+02 -.287E+02 0.241E+01 -.308E-01 0.196E+01 -.200E-04 -.286E-04 0.959E-04
-.314E+02 0.261E+02 0.359E+02 0.327E+02 -.275E+02 -.383E+02 -.135E+01 0.161E+01 0.242E+01 0.412E-04 0.302E-05 -.190E-04
-.438E+02 0.444E+01 -.295E+02 0.457E+02 -.408E+01 0.319E+02 -.196E+01 -.327E+00 -.245E+01 0.622E-04 0.499E-04 0.802E-04
0.477E+02 -.594E+01 -.153E+02 -.497E+02 0.612E+01 0.152E+02 0.280E+01 0.228E+00 -.272E+00 -.498E-04 0.153E-04 0.676E-04
-.630E+01 -.162E+02 -.471E+02 0.716E+01 0.169E+02 0.489E+02 -.112E+01 -.547E+00 -.259E+01 -.279E-04 0.538E-04 -.161E-05
0.901E+01 -.255E+02 0.314E+02 -.910E+01 0.263E+02 -.321E+02 -.357E+00 -.686E+00 0.300E+01 -.207E-05 0.163E-04 0.768E-04
-.125E+02 -.275E+02 0.377E+02 0.121E+02 0.282E+02 -.389E+02 -.758E+00 -.120E+01 0.229E+01 0.378E-05 0.391E-06 -.170E-04
-.360E+02 -.299E+02 -.214E+02 0.378E+02 0.313E+02 0.237E+02 -.182E+01 -.139E+01 -.227E+01 -.559E-05 0.452E-05 0.683E-04
0.167E+02 -.359E+02 -.499E+01 -.168E+02 0.359E+02 0.505E+01 0.705E+00 0.642E+00 -.314E+01 -.305E-05 -.501E-05 0.972E-04
-----------------------------------------------------------------------------------------------
0.221E+02 -.311E+01 -.154E+02 -.107E-13 0.178E-12 -.471E-13 -.221E+02 0.312E+01 0.154E+02 -.132E-02 0.952E-03 0.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69572 2.26875 4.83698 0.030408 -0.104544 -0.034495
5.57350 4.63144 3.85471 -0.485676 0.242271 0.590417
3.31902 3.61241 6.69958 -0.220431 0.984033 0.228339
3.40708 6.20858 5.63737 1.018518 -1.773624 -0.166992
3.31550 2.30199 5.74238 0.023848 -0.260302 -0.115430
6.03173 3.09986 4.39747 -0.365204 0.433384 -0.064018
2.83612 5.21148 6.91123 0.619845 -0.291955 -0.656764
5.05706 6.15956 4.27183 -0.158413 -0.070328 1.044136
3.31593 1.12053 6.64555 -0.016188 -0.073963 -0.129357
2.15121 2.31821 4.79988 0.094755 -0.030276 0.084511
6.66585 2.36597 3.26692 -0.036423 0.184052 0.031751
6.96085 3.26375 5.55491 -0.040248 0.033513 -0.071317
1.29421 5.12798 7.03615 0.815366 0.408844 -0.298932
3.43201 5.54365 8.29117 -0.256988 0.151388 -0.765001
3.44852 7.99598 4.13123 -0.448032 0.102275 2.372002
5.39598 6.89247 2.91070 -1.176288 -0.458242 1.009366
5.91483 6.78895 5.30637 0.024274 -0.063633 0.016457
3.28572 7.81363 5.01615 0.576876 0.587108 -3.074672
-----------------------------------------------------------------------------------
total drift: 0.012421 0.010805 -0.007507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.3135232929 eV
energy without entropy= -88.3309442529 energy(sigma->0) = -88.31933028
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.240 2.935 0.005 4.180
3 1.237 2.967 0.005 4.209
4 1.263 2.809 0.004 4.077
5 0.673 0.961 0.312 1.945
6 0.672 0.940 0.289 1.900
7 0.666 0.885 0.252 1.804
8 0.679 0.804 0.187 1.671
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.144 0.001 0.000 0.145
14 0.146 0.001 0.000 0.146
15 0.140 0.001 0.000 0.141
16 0.137 0.001 0.000 0.138
17 0.150 0.001 0.000 0.151
18 0.123 0.001 0.000 0.124
--------------------------------------------------
tot 9.11 15.28 1.06 25.45
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): 161.322
User time (sec): 160.415
System time (sec): 0.908
Elapsed time (sec): 161.485
Maximum memory used (kb): 896620.
Average memory used (kb): N/A
Minor page faults: 181045
Major page faults: 0
Voluntary context switches: 2725