./iterations/neb0_image04_iter214_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 06:28:53
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 0.465 0.257 0.489- 6 1.63 5 1.64
2 0.548 0.503 0.421- 6 1.63 8 1.64
3 0.291 0.348 0.677- 5 1.64 7 1.64
4 0.269 0.584 0.560- 18 0.97 7 1.65
5 0.326 0.229 0.570- 10 1.49 9 1.49 1 1.64 3 1.64
6 0.593 0.349 0.445- 11 1.48 12 1.49 2 1.63 1 1.63
7 0.249 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.571 0.665 0.400- 15 1.48 16 1.48 17 1.49 2 1.64
9 0.342 0.103 0.648- 5 1.49
10 0.216 0.217 0.469- 5 1.49
11 0.647 0.291 0.320- 6 1.48
12 0.696 0.345 0.552- 6 1.49
13 0.107 0.517 0.748- 7 1.50
14 0.344 0.558 0.806- 7 1.49
15 0.442 0.733 0.425- 8 1.48
16 0.613 0.691 0.260- 8 1.48
17 0.676 0.714 0.492- 8 1.49
18 0.216 0.663 0.544- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465299410 0.256849070 0.488691410
0.548170440 0.503490690 0.420810700
0.290736130 0.348377630 0.677360090
0.269079540 0.584285810 0.559765720
0.325900190 0.228912560 0.570033810
0.593092170 0.349115500 0.445242480
0.249231200 0.505290550 0.703724870
0.570644980 0.664551590 0.399707350
0.341765430 0.102711320 0.648205600
0.216273190 0.216838560 0.469484910
0.646546940 0.291419640 0.319916050
0.696075150 0.345183880 0.552331580
0.106566710 0.516530210 0.747728210
0.343897400 0.557819100 0.806417160
0.441874110 0.732857210 0.425392860
0.612713350 0.690820830 0.259781550
0.676400790 0.714031310 0.492200370
0.215818870 0.663432440 0.544263430
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)
0.46529941 0.25684907 0.48869141
0.54817044 0.50349069 0.42081070
0.29073613 0.34837763 0.67736009
0.26907954 0.58428581 0.55976572
0.32590019 0.22891256 0.57003381
0.59309217 0.34911550 0.44524248
0.24923120 0.50529055 0.70372487
0.57064498 0.66455159 0.39970735
0.34176543 0.10271132 0.64820560
0.21627319 0.21683856 0.46948491
0.64654694 0.29141964 0.31991605
0.69607515 0.34518388 0.55233158
0.10656671 0.51653021 0.74772821
0.34389740 0.55781910 0.80641716
0.44187411 0.73285721 0.42539286
0.61271335 0.69082083 0.25978155
0.67640079 0.71403131 0.49220037
0.21581887 0.66343244 0.54426343
position of ions in cartesian coordinates (Angst):
4.65299410 2.56849070 4.88691410
5.48170440 5.03490690 4.20810700
2.90736130 3.48377630 6.77360090
2.69079540 5.84285810 5.59765720
3.25900190 2.28912560 5.70033810
5.93092170 3.49115500 4.45242480
2.49231200 5.05290550 7.03724870
5.70644980 6.64551590 3.99707350
3.41765430 1.02711320 6.48205600
2.16273190 2.16838560 4.69484910
6.46546940 2.91419640 3.19916050
6.96075150 3.45183880 5.52331580
1.06566710 5.16530210 7.47728210
3.43897400 5.57819100 8.06417160
4.41874110 7.32857210 4.25392860
6.12713350 6.90820830 2.59781550
6.76400790 7.14031310 4.92200370
2.15818870 6.63432440 5.44263430
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4064 (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) : 0.3656763E+03 (-0.1432947E+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 = 917.83297889
-Hartree energ DENC = -2710.82779524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89143811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00296781
eigenvalues EBANDS = -273.94220438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.67626756 eV
energy without entropy = 365.67923537 energy(sigma->0) = 365.67725683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3646778E+03 (-0.3529624E+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 = 917.83297889
-Hartree energ DENC = -2710.82779524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89143811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00612207
eigenvalues EBANDS = -638.62907422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.99848760 eV
energy without entropy = 0.99236553 energy(sigma->0) = 0.99644691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9699007E+02 (-0.9669018E+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 = 917.83297889
-Hartree energ DENC = -2710.82779524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89143811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02425076
eigenvalues EBANDS = -735.63727156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99158104 eV
energy without entropy = -96.01583181 energy(sigma->0) = -95.99966463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4321793E+01 (-0.4313312E+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 = 917.83297889
-Hartree energ DENC = -2710.82779524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89143811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02856469
eigenvalues EBANDS = -739.96337886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31337441 eV
energy without entropy = -100.34193910 energy(sigma->0) = -100.32289598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8406087E-01 (-0.8403110E-01)
number of electron 50.0000061 magnetization
augmentation part 2.6830845 magnetization
Broyden mixing:
rms(total) = 0.22366E+01 rms(broyden)= 0.22355E+01
rms(prec ) = 0.27505E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2710.82779524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89143811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02842534
eigenvalues EBANDS = -740.04730037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39743528 eV
energy without entropy = -100.42586062 energy(sigma->0) = -100.40691040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8721560E+01 (-0.3114321E+01)
number of electron 50.0000050 magnetization
augmentation part 2.1186803 magnetization
Broyden mixing:
rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
1.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2815.17283643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65412987
PAW double counting = 3120.06840447 -3058.50432754
entropy T*S EENTRO = 0.02569615
eigenvalues EBANDS = -632.21507206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67587545 eV
energy without entropy = -91.70157161 energy(sigma->0) = -91.68444084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8690151E+00 (-0.1785472E+00)
number of electron 50.0000047 magnetization
augmentation part 2.0358927 magnetization
Broyden mixing:
rms(total) = 0.48392E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.59533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
1.1215 1.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2842.16074414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77231828
PAW double counting = 4756.34207861 -4694.89932631
entropy T*S EENTRO = 0.02661332
eigenvalues EBANDS = -606.35593020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80686035 eV
energy without entropy = -90.83347367 energy(sigma->0) = -90.81573145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4140682E+00 (-0.5541259E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0550808 magnetization
Broyden mixing:
rms(total) = 0.17283E+00 rms(broyden)= 0.17280E+00
rms(prec ) = 0.23976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
2.1474 1.0802 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2858.49686248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06787754
PAW double counting = 5493.37739359 -5431.95082570
entropy T*S EENTRO = 0.02465896
eigenvalues EBANDS = -590.88316412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39279212 eV
energy without entropy = -90.41745108 energy(sigma->0) = -90.40101177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9178311E-01 (-0.1454023E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0627085 magnetization
Broyden mixing:
rms(total) = 0.52914E-01 rms(broyden)= 0.52861E-01
rms(prec ) = 0.10394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
2.2633 1.1346 1.1346 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2873.47817164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01136003
PAW double counting = 5805.37327504 -5743.99696694
entropy T*S EENTRO = 0.02652674
eigenvalues EBANDS = -576.70516234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30100900 eV
energy without entropy = -90.32753575 energy(sigma->0) = -90.30985125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1240475E-01 (-0.3533968E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0546359 magnetization
Broyden mixing:
rms(total) = 0.34269E-01 rms(broyden)= 0.34259E-01
rms(prec ) = 0.70305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
2.1904 1.7301 1.0504 1.0504 0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2879.84116272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30238936
PAW double counting = 5845.17234873 -5783.81398512
entropy T*S EENTRO = 0.02532945
eigenvalues EBANDS = -570.60165404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28860425 eV
energy without entropy = -90.31393370 energy(sigma->0) = -90.29704740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1724684E-02 (-0.9935785E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0507527 magnetization
Broyden mixing:
rms(total) = 0.21829E-01 rms(broyden)= 0.21799E-01
rms(prec ) = 0.48245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
2.3915 2.3915 1.0565 1.0565 0.8346 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2884.31910936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41723639
PAW double counting = 5816.15098295 -5754.77161325
entropy T*S EENTRO = 0.02448432
eigenvalues EBANDS = -566.26044008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29032894 eV
energy without entropy = -90.31481325 energy(sigma->0) = -90.29849038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2627086E-02 (-0.2829102E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0519131 magnetization
Broyden mixing:
rms(total) = 0.13211E-01 rms(broyden)= 0.13175E-01
rms(prec ) = 0.29691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
2.5505 2.5505 1.1774 1.1774 0.9744 0.7563 0.7563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2887.33914941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48674802
PAW double counting = 5791.84567368 -5730.44673622
entropy T*S EENTRO = 0.02556508
eigenvalues EBANDS = -563.33318727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29295602 eV
energy without entropy = -90.31852110 energy(sigma->0) = -90.30147772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3335034E-02 (-0.2259560E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0537410 magnetization
Broyden mixing:
rms(total) = 0.98724E-02 rms(broyden)= 0.98671E-02
rms(prec ) = 0.19660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
3.1993 2.4578 1.9822 1.1519 1.1519 0.9507 0.7553 0.7553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2888.75566683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49810754
PAW double counting = 5777.17467918 -5715.76118015
entropy T*S EENTRO = 0.02499188
eigenvalues EBANDS = -561.94535276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29629106 eV
energy without entropy = -90.32128293 energy(sigma->0) = -90.30462168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4618675E-02 (-0.2448679E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0525070 magnetization
Broyden mixing:
rms(total) = 0.55934E-02 rms(broyden)= 0.55904E-02
rms(prec ) = 0.10169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6110
4.2699 2.5213 2.1292 1.1449 1.1449 0.9602 0.8857 0.7212 0.7212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2890.83065724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54014125
PAW double counting = 5778.12862071 -5716.71563464
entropy T*S EENTRO = 0.02502989
eigenvalues EBANDS = -559.91653980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30090973 eV
energy without entropy = -90.32593962 energy(sigma->0) = -90.30925303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1459011E-02 (-0.3325950E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0521219 magnetization
Broyden mixing:
rms(total) = 0.47667E-02 rms(broyden)= 0.47661E-02
rms(prec ) = 0.80079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
4.4917 2.5712 2.2993 1.0960 1.0960 1.1392 1.1392 0.9299 0.7531 0.7531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2891.08010062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53413517
PAW double counting = 5775.59339248 -5714.17950906
entropy T*S EENTRO = 0.02502111
eigenvalues EBANDS = -559.66343791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30236874 eV
energy without entropy = -90.32738985 energy(sigma->0) = -90.31070911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 727
total energy-change (2. order) :-0.2447269E-02 (-0.8648298E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0529621 magnetization
Broyden mixing:
rms(total) = 0.37545E-02 rms(broyden)= 0.37499E-02
rms(prec ) = 0.56465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6663
5.3469 2.6638 2.1784 1.5258 1.1067 1.1067 0.9870 0.9870 0.9348 0.7462
0.7462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2891.20945484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52740839
PAW double counting = 5775.70867886 -5714.29399572
entropy T*S EENTRO = 0.02510533
eigenvalues EBANDS = -559.53068812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30481601 eV
energy without entropy = -90.32992134 energy(sigma->0) = -90.31318445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8938398E-03 (-0.1559638E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0528601 magnetization
Broyden mixing:
rms(total) = 0.36217E-02 rms(broyden)= 0.36214E-02
rms(prec ) = 0.49526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7322
5.9037 2.9692 2.3060 2.0278 1.1655 1.1655 0.9934 0.9047 0.7433 0.7433
0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2891.20615736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52215268
PAW double counting = 5774.84323978 -5713.42944290
entropy T*S EENTRO = 0.02508540
eigenvalues EBANDS = -559.52871755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30570985 eV
energy without entropy = -90.33079525 energy(sigma->0) = -90.31407165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.6639544E-03 (-0.1592823E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0527161 magnetization
Broyden mixing:
rms(total) = 0.20038E-02 rms(broyden)= 0.20026E-02
rms(prec ) = 0.28039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7246
6.2475 3.0710 2.4026 1.0203 1.0203 1.5040 1.5040 1.1828 1.1828 0.7480
0.7480 0.8945 0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2891.25206573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52130961
PAW double counting = 5777.12659715 -5715.71292914
entropy T*S EENTRO = 0.02510523
eigenvalues EBANDS = -559.48252101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30637381 eV
energy without entropy = -90.33147904 energy(sigma->0) = -90.31474222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2927001E-03 (-0.8343414E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0524787 magnetization
Broyden mixing:
rms(total) = 0.95500E-03 rms(broyden)= 0.95289E-03
rms(prec ) = 0.13348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7715
6.7769 3.4178 2.4405 2.1920 0.9863 0.9863 1.3126 1.1615 1.1615 0.7482
0.7482 0.9674 0.9674 0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2891.25196913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52211280
PAW double counting = 5777.69841454 -5716.28471922
entropy T*S EENTRO = 0.02507486
eigenvalues EBANDS = -559.48371045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30666651 eV
energy without entropy = -90.33174136 energy(sigma->0) = -90.31502479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1810564E-03 (-0.1807450E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0524912 magnetization
Broyden mixing:
rms(total) = 0.80554E-03 rms(broyden)= 0.80524E-03
rms(prec ) = 0.10563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
7.3773 3.9487 2.6011 2.2897 1.0372 1.0372 1.3174 1.1897 1.1897 0.7483
0.7483 1.0437 0.9282 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2891.24164323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52136170
PAW double counting = 5777.03642476 -5715.62245879
entropy T*S EENTRO = 0.02506269
eigenvalues EBANDS = -559.49372478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30684756 eV
energy without entropy = -90.33191025 energy(sigma->0) = -90.31520179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.7971539E-04 (-0.9032258E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0524656 magnetization
Broyden mixing:
rms(total) = 0.49217E-03 rms(broyden)= 0.49204E-03
rms(prec ) = 0.65703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
7.6094 4.5148 2.5494 2.5494 1.9928 1.0245 1.0245 1.1989 1.1989 1.2486
1.1099 1.1099 0.7477 0.7477 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2891.23778642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52126257
PAW double counting = 5776.70519571 -5715.29123598
entropy T*S EENTRO = 0.02505731
eigenvalues EBANDS = -559.49755055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30692728 eV
energy without entropy = -90.33198458 energy(sigma->0) = -90.31527971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.5217117E-04 (-0.1136968E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0525054 magnetization
Broyden mixing:
rms(total) = 0.15897E-03 rms(broyden)= 0.15823E-03
rms(prec ) = 0.21907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
7.7206 4.7770 2.8776 2.5614 1.9967 1.0314 1.0314 1.2242 1.2242 1.2746
1.1467 1.1467 0.7477 0.7477 0.9066 0.9066 0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2891.22749971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52090136
PAW double counting = 5776.18561224 -5714.77157660
entropy T*S EENTRO = 0.02506406
eigenvalues EBANDS = -559.50761087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30697945 eV
energy without entropy = -90.33204350 energy(sigma->0) = -90.31533413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7157864E-05 (-0.2183968E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0525054 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.83297889
-Hartree energ DENC = -2891.22950024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52097723
PAW double counting = 5776.10311765 -5714.68905288
entropy T*S EENTRO = 0.02506432
eigenvalues EBANDS = -559.50572277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30698661 eV
energy without entropy = -90.33205093 energy(sigma->0) = -90.31534138
--------------------------------------------------------------------------------------------------------
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 -79.6710 2 -79.6080 3 -79.5728 4 -79.5336 5 -93.0813
6 -93.0232 7 -92.9431 8 -92.5996 9 -39.5916 10 -39.5611
11 -39.5895 12 -39.5903 13 -39.5304 14 -39.4166 15 -39.5689
16 -39.5863 17 -39.6314 18 -43.9862
E-fermi : -5.6866 XC(G=0): -2.6608 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1803 2.00000
2 -23.9560 2.00000
3 -23.5947 2.00000
4 -23.2855 2.00000
5 -14.0993 2.00000
6 -13.3816 2.00000
7 -12.5040 2.00000
8 -11.4594 2.00000
9 -10.4291 2.00000
10 -9.8599 2.00000
11 -9.3481 2.00000
12 -9.3048 2.00000
13 -8.7890 2.00000
14 -8.7013 2.00000
15 -8.3891 2.00000
16 -8.0720 2.00000
17 -7.8397 2.00000
18 -7.2868 2.00000
19 -7.1828 2.00000
20 -7.1097 2.00000
21 -6.6951 2.00000
22 -6.3745 2.00001
23 -6.1801 2.00267
24 -5.8823 2.04548
25 -5.8357 1.94946
26 -0.0737 0.00000
27 0.2047 0.00000
28 0.4893 0.00000
29 0.6516 0.00000
30 0.9745 0.00000
31 1.1663 0.00000
32 1.4124 0.00000
33 1.5084 0.00000
34 1.6177 0.00000
35 1.8147 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1809 2.00000
2 -23.9564 2.00000
3 -23.5952 2.00000
4 -23.2860 2.00000
5 -14.0995 2.00000
6 -13.3819 2.00000
7 -12.5043 2.00000
8 -11.4603 2.00000
9 -10.4276 2.00000
10 -9.8610 2.00000
11 -9.3497 2.00000
12 -9.3066 2.00000
13 -8.7888 2.00000
14 -8.6999 2.00000
15 -8.3896 2.00000
16 -8.0734 2.00000
17 -7.8404 2.00000
18 -7.2864 2.00000
19 -7.1828 2.00000
20 -7.1117 2.00000
21 -6.6963 2.00000
22 -6.3766 2.00001
23 -6.1812 2.00261
24 -5.8785 2.04082
25 -5.8417 1.96698
26 0.1221 0.00000
27 0.2524 0.00000
28 0.4813 0.00000
29 0.5684 0.00000
30 0.9054 0.00000
31 1.0188 0.00000
32 1.3566 0.00000
33 1.4453 0.00000
34 1.6575 0.00000
35 1.6996 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1808 2.00000
2 -23.9564 2.00000
3 -23.5953 2.00000
4 -23.2861 2.00000
5 -14.0991 2.00000
6 -13.3819 2.00000
7 -12.5056 2.00000
8 -11.4602 2.00000
9 -10.4245 2.00000
10 -9.8626 2.00000
11 -9.3548 2.00000
12 -9.3048 2.00000
13 -8.7884 2.00000
14 -8.6952 2.00000
15 -8.3913 2.00000
16 -8.0737 2.00000
17 -7.8447 2.00000
18 -7.2823 2.00000
19 -7.1867 2.00000
20 -7.1108 2.00000
21 -6.6954 2.00000
22 -6.3708 2.00001
23 -6.1850 2.00240
24 -5.8832 2.04659
25 -5.8328 1.94033
26 0.0033 0.00000
27 0.2702 0.00000
28 0.4872 0.00000
29 0.6979 0.00000
30 0.8858 0.00000
31 1.0414 0.00000
32 1.1358 0.00000
33 1.5787 0.00000
34 1.7375 0.00000
35 1.7661 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1809 2.00000
2 -23.9564 2.00000
3 -23.5951 2.00000
4 -23.2861 2.00000
5 -14.0996 2.00000
6 -13.3818 2.00000
7 -12.5044 2.00000
8 -11.4601 2.00000
9 -10.4291 2.00000
10 -9.8605 2.00000
11 -9.3484 2.00000
12 -9.3057 2.00000
13 -8.7892 2.00000
14 -8.7016 2.00000
15 -8.3894 2.00000
16 -8.0735 2.00000
17 -7.8401 2.00000
18 -7.2871 2.00000
19 -7.1830 2.00000
20 -7.1110 2.00000
21 -6.6959 2.00000
22 -6.3749 2.00001
23 -6.1812 2.00261
24 -5.8823 2.04552
25 -5.8373 1.95422
26 -0.0204 0.00000
27 0.2320 0.00000
28 0.5529 0.00000
29 0.6987 0.00000
30 0.7183 0.00000
31 1.2562 0.00000
32 1.3537 0.00000
33 1.4492 0.00000
34 1.6025 0.00000
35 1.6724 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1808 2.00000
2 -23.9564 2.00000
3 -23.5953 2.00000
4 -23.2861 2.00000
5 -14.0991 2.00000
6 -13.3820 2.00000
7 -12.5055 2.00000
8 -11.4604 2.00000
9 -10.4226 2.00000
10 -9.8632 2.00000
11 -9.3555 2.00000
12 -9.3062 2.00000
13 -8.7877 2.00000
14 -8.6931 2.00000
15 -8.3913 2.00000
16 -8.0746 2.00000
17 -7.8450 2.00000
18 -7.2814 2.00000
19 -7.1862 2.00000
20 -7.1122 2.00000
21 -6.6958 2.00000
22 -6.3725 2.00001
23 -6.1853 2.00238
24 -5.8788 2.04120
25 -5.8376 1.95516
26 0.1888 0.00000
27 0.3280 0.00000
28 0.5262 0.00000
29 0.5749 0.00000
30 0.8335 0.00000
31 1.0251 0.00000
32 1.2047 0.00000
33 1.3890 0.00000
34 1.4395 0.00000
35 1.7270 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1807 2.00000
2 -23.9565 2.00000
3 -23.5951 2.00000
4 -23.2861 2.00000
5 -14.0991 2.00000
6 -13.3819 2.00000
7 -12.5057 2.00000
8 -11.4601 2.00000
9 -10.4241 2.00000
10 -9.8628 2.00000
11 -9.3545 2.00000
12 -9.3052 2.00000
13 -8.7881 2.00000
14 -8.6948 2.00000
15 -8.3911 2.00000
16 -8.0747 2.00000
17 -7.8446 2.00000
18 -7.2821 2.00000
19 -7.1860 2.00000
20 -7.1112 2.00000
21 -6.6951 2.00000
22 -6.3705 2.00001
23 -6.1855 2.00237
24 -5.8829 2.04620
25 -5.8336 1.94298
26 0.0237 0.00000
27 0.3253 0.00000
28 0.5125 0.00000
29 0.6991 0.00000
30 0.8603 0.00000
31 0.9860 0.00000
32 1.2992 0.00000
33 1.4369 0.00000
34 1.5415 0.00000
35 1.6418 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1810 2.00000
2 -23.9564 2.00000
3 -23.5950 2.00000
4 -23.2861 2.00000
5 -14.0995 2.00000
6 -13.3819 2.00000
7 -12.5044 2.00000
8 -11.4603 2.00000
9 -10.4272 2.00000
10 -9.8612 2.00000
11 -9.3494 2.00000
12 -9.3071 2.00000
13 -8.7885 2.00000
14 -8.6995 2.00000
15 -8.3895 2.00000
16 -8.0743 2.00000
17 -7.8403 2.00000
18 -7.2859 2.00000
19 -7.1825 2.00000
20 -7.1123 2.00000
21 -6.6962 2.00000
22 -6.3763 2.00001
23 -6.1814 2.00260
24 -5.8777 2.03976
25 -5.8424 1.96909
26 0.1172 0.00000
27 0.2844 0.00000
28 0.5541 0.00000
29 0.6763 0.00000
30 0.9451 0.00000
31 0.9647 0.00000
32 1.2383 0.00000
33 1.3677 0.00000
34 1.5198 0.00000
35 1.6396 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1803 2.00000
2 -23.9561 2.00000
3 -23.5948 2.00000
4 -23.2857 2.00000
5 -14.0989 2.00000
6 -13.3817 2.00000
7 -12.5054 2.00000
8 -11.4600 2.00000
9 -10.4221 2.00000
10 -9.8631 2.00000
11 -9.3551 2.00000
12 -9.3063 2.00000
13 -8.7870 2.00000
14 -8.6927 2.00000
15 -8.3907 2.00000
16 -8.0750 2.00000
17 -7.8445 2.00000
18 -7.2804 2.00000
19 -7.1850 2.00000
20 -7.1120 2.00000
21 -6.6950 2.00000
22 -6.3714 2.00001
23 -6.1852 2.00239
24 -5.8779 2.03998
25 -5.8379 1.95609
26 0.1728 0.00000
27 0.3699 0.00000
28 0.5819 0.00000
29 0.6002 0.00000
30 0.8845 0.00000
31 1.0731 0.00000
32 1.1634 0.00000
33 1.3378 0.00000
34 1.4962 0.00000
35 1.6376 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
13.679 -16.760 -0.032 -0.019 0.005 0.040 0.024 -0.006
-16.760 20.565 0.040 0.024 -0.006 -0.051 -0.030 0.008
-0.032 0.040 -10.249 0.021 -0.054 12.660 -0.028 0.072
-0.019 0.024 0.021 -10.243 0.059 -0.028 12.651 -0.078
0.005 -0.006 -0.054 0.059 -10.338 0.072 -0.078 12.778
0.040 -0.051 12.660 -0.028 0.072 -15.557 0.037 -0.097
0.024 -0.030 -0.028 12.651 -0.078 0.037 -15.545 0.105
-0.006 0.008 0.072 -0.078 12.778 -0.097 0.105 -15.715
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.110 0.063 -0.017 0.044 0.026 -0.007
0.581 0.140 0.102 0.061 -0.016 0.020 0.012 -0.003
0.110 0.102 2.287 -0.045 0.109 0.290 -0.029 0.074
0.063 0.061 -0.045 2.285 -0.117 -0.029 0.283 -0.080
-0.017 -0.016 0.109 -0.117 2.470 0.074 -0.080 0.411
0.044 0.020 0.290 -0.029 0.074 0.041 -0.008 0.021
0.026 0.012 -0.029 0.283 -0.080 -0.008 0.041 -0.022
-0.007 -0.003 0.074 -0.080 0.411 0.021 -0.022 0.077
------------------------ 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 214.71410 1028.91841 -325.80159 -38.89465 -153.28257 -592.53726
Hartree 959.75167 1427.30622 504.17930 -17.74735 -96.28450 -430.35902
E(xc) -204.44552 -203.49740 -204.60121 -0.11416 -0.16863 -0.34150
Local -1762.16203 -2999.72882 -772.59407 46.50927 241.77143 1011.62622
n-local 16.19984 15.85219 16.39627 -0.49779 -0.10586 0.57130
augment 7.84041 6.12054 8.07614 0.72133 0.37903 0.32648
Kinetic 757.82613 714.97012 764.42419 9.98470 7.28387 10.35263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7423501 -2.5256890 -2.3879174 -0.0386440 -0.4072252 -0.3611460
in kB -4.3937312 -4.0466017 -3.8258671 -0.0619145 -0.6524470 -0.5786200
external PRESSURE = -4.0887333 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.164E+03 0.637E+02 0.490E+02 -.177E+03 -.714E+02 -.210E+01 0.130E+02 0.778E+01 -.633E-04 -.111E-02 -.191E-03
-.511E+02 -.598E+02 0.786E+02 0.370E+02 0.590E+02 -.794E+02 0.141E+02 0.694E+00 0.724E+00 0.146E-03 0.135E-03 -.192E-04
0.672E+02 0.837E+02 -.165E+03 -.656E+02 -.911E+02 0.181E+03 -.162E+01 0.738E+01 -.159E+02 -.343E-03 0.336E-03 0.320E-03
0.612E+02 -.120E+03 0.720E+02 -.350E+02 0.102E+03 -.935E+02 -.262E+02 0.177E+02 0.215E+02 0.151E-03 -.111E-03 0.706E-03
0.880E+02 0.153E+03 0.392E+01 -.903E+02 -.156E+03 -.452E+01 0.217E+01 0.284E+01 0.686E+00 0.578E-03 -.320E-03 -.426E-03
-.158E+03 0.675E+02 0.395E+02 0.162E+03 -.684E+02 -.401E+02 -.394E+01 0.857E+00 0.620E+00 -.303E-03 -.115E-02 0.190E-03
0.762E+02 -.709E+02 -.154E+03 -.771E+02 0.734E+02 0.156E+03 0.992E+00 -.260E+01 -.178E+01 -.160E-03 0.383E-04 0.469E-03
-.526E+02 -.145E+03 0.465E+02 0.528E+02 0.149E+03 -.473E+02 -.290E+00 -.348E+01 0.713E+00 0.139E-05 0.795E-03 -.487E-04
0.290E+01 0.446E+02 -.242E+02 -.256E+01 -.471E+02 0.258E+02 -.337E+00 0.265E+01 -.165E+01 0.180E-04 -.108E-03 -.618E-05
0.402E+02 0.202E+02 0.306E+02 -.425E+02 -.205E+02 -.327E+02 0.230E+01 0.246E+00 0.212E+01 -.914E-05 -.636E-04 -.413E-04
-.283E+02 0.228E+02 0.412E+02 0.295E+02 -.241E+02 -.441E+02 -.116E+01 0.126E+01 0.272E+01 0.360E-04 -.178E-03 -.588E-04
-.435E+02 0.884E+01 -.274E+02 0.457E+02 -.893E+01 0.297E+02 -.220E+01 0.864E-01 -.227E+01 0.770E-04 -.940E-04 0.524E-04
0.443E+02 -.875E+01 -.257E+02 -.472E+02 0.891E+01 0.266E+02 0.296E+01 -.225E+00 -.904E+00 0.226E-04 -.183E-04 0.201E-04
-.177E+02 -.221E+02 -.440E+02 0.196E+02 0.232E+02 0.462E+02 -.202E+01 -.110E+01 -.215E+01 -.364E-04 0.241E-04 -.932E-06
0.180E+02 -.354E+02 0.731E+01 -.208E+02 0.370E+02 -.672E+01 0.279E+01 -.141E+01 -.572E+00 -.126E-04 0.169E-03 0.192E-04
-.156E+02 -.189E+02 0.395E+02 0.166E+02 0.194E+02 -.426E+02 -.874E+00 -.559E+00 0.296E+01 0.138E-04 0.130E-03 -.546E-04
-.320E+02 -.253E+02 -.177E+02 0.343E+02 0.263E+02 0.197E+02 -.220E+01 -.104E+01 -.192E+01 -.168E-04 0.107E-03 0.233E-05
0.606E+02 -.876E+02 0.205E+02 -.652E+02 0.946E+02 -.222E+02 0.451E+01 -.690E+01 0.158E+01 -.151E-03 0.308E-03 0.192E-04
-----------------------------------------------------------------------------------------------
0.131E+02 -.294E+02 -.143E+02 0.711E-13 0.142E-13 -.320E-13 -.131E+02 0.294E+02 0.143E+02 -.509E-04 -.111E-02 0.951E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65299 2.56849 4.88691 -0.030091 -0.000168 0.073354
5.48170 5.03491 4.20811 0.001937 -0.080309 -0.032846
2.90736 3.48378 6.77360 -0.022202 -0.028531 -0.033114
2.69080 5.84286 5.59766 -0.010762 -0.037869 0.034293
3.25900 2.28913 5.70034 -0.134509 0.042783 0.094105
5.93092 3.49116 4.45242 0.079836 -0.092818 0.016255
2.49231 5.05291 7.03725 0.068216 -0.118432 0.017810
5.70645 6.64552 3.99707 -0.061830 0.031159 -0.012261
3.41765 1.02711 6.48206 0.006556 0.089280 -0.048762
2.16273 2.16839 4.69485 0.025902 0.007292 0.036310
6.46547 2.91420 3.19916 0.040069 -0.038126 -0.158534
6.96075 3.45184 5.52332 0.034934 -0.010139 0.114461
1.06567 5.16530 7.47728 0.103123 -0.065424 0.035185
3.43897 5.57819 8.06417 -0.096314 -0.024959 -0.001189
4.41874 7.32857 4.25393 -0.028245 0.150989 0.017275
6.12713 6.90821 2.59782 0.079815 0.019552 -0.148789
6.76401 7.14031 4.92200 0.037610 0.037568 0.066345
2.15819 6.63432 5.44263 -0.094046 0.118150 -0.069900
-----------------------------------------------------------------------------------
total drift: 0.026299 0.007632 0.009043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3069866071 eV
energy without entropy= -90.3320509316 energy(sigma->0) = -90.31534138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.983 0.004 4.221
2 1.231 2.988 0.004 4.223
3 1.234 2.976 0.005 4.215
4 1.245 2.951 0.011 4.207
5 0.669 0.952 0.308 1.928
6 0.669 0.967 0.320 1.956
7 0.673 0.958 0.299 1.930
8 0.688 0.986 0.208 1.882
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.77 1.16 26.10
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 162.494
User time (sec): 161.210
System time (sec): 1.284
Elapsed time (sec): 162.773
Maximum memory used (kb): 897540.
Average memory used (kb): N/A
Minor page faults: 112813
Major page faults: 0
Voluntary context switches: 5284