iterations/neb0_image04_iter162_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 04:02:46
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 0.248 0.487- 6 1.64 5 1.64
2 0.537 0.497 0.412- 6 1.63 8 1.64
3 0.301 0.354 0.678- 5 1.64 7 1.64
4 0.299 0.592 0.571- 18 0.97 7 1.64
5 0.326 0.230 0.572- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.589 0.345 0.443- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.258 0.510 0.706- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.556 0.660 0.399- 16 1.49 17 1.49 15 1.50 2 1.64
9 0.338 0.106 0.652- 5 1.49
10 0.216 0.220 0.473- 5 1.49
11 0.648 0.290 0.318- 6 1.49
12 0.692 0.345 0.552- 6 1.50
13 0.112 0.519 0.735- 7 1.49
14 0.342 0.554 0.820- 7 1.49
15 0.426 0.734 0.416- 8 1.50
16 0.607 0.691 0.263- 8 1.49
17 0.649 0.711 0.503- 8 1.49
18 0.251 0.666 0.532- 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)
0.465066140 0.248117940 0.487200040
0.537121010 0.497366760 0.412208260
0.300926350 0.353607920 0.677546020
0.299102380 0.591589970 0.570682570
0.325785170 0.230290010 0.571977290
0.588985510 0.345384610 0.442759290
0.257753640 0.509550050 0.706363330
0.555572610 0.660074890 0.398611140
0.337659040 0.105693970 0.651922780
0.215524530 0.219948990 0.472671170
0.648252880 0.289936600 0.318032250
0.691780150 0.345338680 0.551907140
0.111818920 0.519287050 0.734683850
0.342338400 0.554280930 0.820045510
0.425534280 0.733560490 0.416165900
0.606717990 0.691163280 0.262688930
0.648808010 0.710859350 0.503159190
0.251339020 0.666466380 0.532433400
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)
0.46506614 0.24811794 0.48720004
0.53712101 0.49736676 0.41220826
0.30092635 0.35360792 0.67754602
0.29910238 0.59158997 0.57068257
0.32578517 0.23029001 0.57197729
0.58898551 0.34538461 0.44275929
0.25775364 0.50955005 0.70636333
0.55557261 0.66007489 0.39861114
0.33765904 0.10569397 0.65192278
0.21552453 0.21994899 0.47267117
0.64825288 0.28993660 0.31803225
0.69178015 0.34533868 0.55190714
0.11181892 0.51928705 0.73468385
0.34233840 0.55428093 0.82004551
0.42553428 0.73356049 0.41616590
0.60671799 0.69116328 0.26268893
0.64880801 0.71085935 0.50315919
0.25133902 0.66646638 0.53243340
position of ions in cartesian coordinates (Angst):
4.65066140 2.48117940 4.87200040
5.37121010 4.97366760 4.12208260
3.00926350 3.53607920 6.77546020
2.99102380 5.91589970 5.70682570
3.25785170 2.30290010 5.71977290
5.88985510 3.45384610 4.42759290
2.57753640 5.09550050 7.06363330
5.55572610 6.60074890 3.98611140
3.37659040 1.05693970 6.51922780
2.15524530 2.19948990 4.72671170
6.48252880 2.89936600 3.18032250
6.91780150 3.45338680 5.51907140
1.11818920 5.19287050 7.34683850
3.42338400 5.54280930 8.20045510
4.25534280 7.33560490 4.16165900
6.06717990 6.91163280 2.62688930
6.48808010 7.10859350 5.03159190
2.51339020 6.66466380 5.32433400
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3641410E+03 (-0.1435756E+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 = 962.73432394
-Hartree energ DENC = -2755.63758729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97360667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00179473
eigenvalues EBANDS = -275.65235150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.14101509 eV
energy without entropy = 364.14280982 energy(sigma->0) = 364.14161333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3632945E+03 (-0.3504714E+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 = 962.73432394
-Hartree energ DENC = -2755.63758729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97360667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00635199
eigenvalues EBANDS = -638.95501904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.84649426 eV
energy without entropy = 0.84014228 energy(sigma->0) = 0.84437694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9682375E+02 (-0.9651482E+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 = 962.73432394
-Hartree energ DENC = -2755.63758729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97360667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02088330
eigenvalues EBANDS = -735.79329891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97725430 eV
energy without entropy = -95.99813759 energy(sigma->0) = -95.98421539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4230100E+01 (-0.4220498E+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 = 962.73432394
-Hartree energ DENC = -2755.63758729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97360667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02662781
eigenvalues EBANDS = -740.02914345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20735433 eV
energy without entropy = -100.23398214 energy(sigma->0) = -100.21623026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7915838E-01 (-0.7912812E-01)
number of electron 50.0000071 magnetization
augmentation part 2.6865080 magnetization
Broyden mixing:
rms(total) = 0.22355E+01 rms(broyden)= 0.22345E+01
rms(prec ) = 0.27485E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2755.63758729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97360667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02617995
eigenvalues EBANDS = -740.10785397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28651270 eV
energy without entropy = -100.31269265 energy(sigma->0) = -100.29523935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8698095E+01 (-0.3091673E+01)
number of electron 50.0000060 magnetization
augmentation part 2.1242473 magnetization
Broyden mixing:
rms(total) = 0.11661E+01 rms(broyden)= 0.11658E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
1.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2859.83521758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70758224
PAW double counting = 3118.75884777 -3057.19795546
entropy T*S EENTRO = 0.02739435
eigenvalues EBANDS = -632.41854390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58841745 eV
energy without entropy = -91.61581180 energy(sigma->0) = -91.59754890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8597723E+00 (-0.1799275E+00)
number of electron 50.0000059 magnetization
augmentation part 2.0381096 magnetization
Broyden mixing:
rms(total) = 0.48294E+00 rms(broyden)= 0.48287E+00
rms(prec ) = 0.59259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1336 1.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2887.12132228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82607679
PAW double counting = 4754.68900946 -4693.25583930
entropy T*S EENTRO = 0.02617708
eigenvalues EBANDS = -606.26222207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72864518 eV
energy without entropy = -90.75482226 energy(sigma->0) = -90.73737087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4063678E+00 (-0.5616851E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0594231 magnetization
Broyden mixing:
rms(total) = 0.16330E+00 rms(broyden)= 0.16329E+00
rms(prec ) = 0.22938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.1839 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2903.23680642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10415421
PAW double counting = 5494.71066863 -5433.28998295
entropy T*S EENTRO = 0.02628506
eigenvalues EBANDS = -591.00607110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32227743 eV
energy without entropy = -90.34856250 energy(sigma->0) = -90.33103912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9549045E-01 (-0.1333350E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0631910 magnetization
Broyden mixing:
rms(total) = 0.43707E-01 rms(broyden)= 0.43684E-01
rms(prec ) = 0.91996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
2.3786 1.1127 1.1127 1.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2919.59681463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11285080
PAW double counting = 5791.26897691 -5729.90128348
entropy T*S EENTRO = 0.02634325
eigenvalues EBANDS = -575.50633497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22678698 eV
energy without entropy = -90.25313024 energy(sigma->0) = -90.23556807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8843766E-02 (-0.5116694E-02)
number of electron 50.0000059 magnetization
augmentation part 2.0518819 magnetization
Broyden mixing:
rms(total) = 0.34466E-01 rms(broyden)= 0.34450E-01
rms(prec ) = 0.60122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
2.2686 2.2686 0.9400 1.1509 1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2928.87437994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49409466
PAW double counting = 5830.78586600 -5769.43318657
entropy T*S EENTRO = 0.02632062
eigenvalues EBANDS = -566.58613312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21794322 eV
energy without entropy = -90.24426384 energy(sigma->0) = -90.22671676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5021383E-02 (-0.1065678E-02)
number of electron 50.0000059 magnetization
augmentation part 2.0574070 magnetization
Broyden mixing:
rms(total) = 0.13793E-01 rms(broyden)= 0.13780E-01
rms(prec ) = 0.34725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
2.5382 2.3186 1.0067 1.0067 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2930.03519383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41717686
PAW double counting = 5762.24229704 -5700.84538709
entropy T*S EENTRO = 0.02583739
eigenvalues EBANDS = -565.39717011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22296460 eV
energy without entropy = -90.24880200 energy(sigma->0) = -90.23157707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2034639E-02 (-0.4155400E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0581041 magnetization
Broyden mixing:
rms(total) = 0.12205E-01 rms(broyden)= 0.12201E-01
rms(prec ) = 0.24751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
2.7704 2.5732 1.1501 1.1501 0.9605 0.9919 0.9919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2932.73129816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50641236
PAW double counting = 5769.91667071 -5708.51536261
entropy T*S EENTRO = 0.02629650
eigenvalues EBANDS = -562.79719319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22499924 eV
energy without entropy = -90.25129574 energy(sigma->0) = -90.23376474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2921435E-02 (-0.1237249E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0569604 magnetization
Broyden mixing:
rms(total) = 0.79053E-02 rms(broyden)= 0.79043E-02
rms(prec ) = 0.16173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6761
3.6760 2.4867 2.1415 0.9297 1.0665 1.0665 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2934.16000448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52573014
PAW double counting = 5762.33029587 -5700.92448514
entropy T*S EENTRO = 0.02620614
eigenvalues EBANDS = -561.39513835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22792067 eV
energy without entropy = -90.25412681 energy(sigma->0) = -90.23665605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4545970E-02 (-0.1765499E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0550010 magnetization
Broyden mixing:
rms(total) = 0.65656E-02 rms(broyden)= 0.65622E-02
rms(prec ) = 0.10095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6782
4.1378 2.4720 2.4720 1.1750 1.1750 0.9502 0.9502 0.9948 0.7765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2935.81200157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55982096
PAW double counting = 5768.86343706 -5707.45619743
entropy T*S EENTRO = 0.02623676
eigenvalues EBANDS = -559.78323755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23246664 eV
energy without entropy = -90.25870340 energy(sigma->0) = -90.24121223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1922679E-02 (-0.3064020E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0549983 magnetization
Broyden mixing:
rms(total) = 0.37668E-02 rms(broyden)= 0.37657E-02
rms(prec ) = 0.62592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7595
5.1783 2.5446 2.5446 1.0525 1.0525 1.2670 1.0940 1.0940 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2936.15957441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56519848
PAW double counting = 5768.86939382 -5707.46298802
entropy T*S EENTRO = 0.02630689
eigenvalues EBANDS = -559.44220123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23438932 eV
energy without entropy = -90.26069622 energy(sigma->0) = -90.24315829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1660234E-02 (-0.4834722E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0562085 magnetization
Broyden mixing:
rms(total) = 0.29700E-02 rms(broyden)= 0.29666E-02
rms(prec ) = 0.44517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7670
5.7607 2.8028 2.3101 1.6657 0.9821 0.9821 1.0840 1.0840 0.9325 0.9166
0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2936.05704179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54804868
PAW double counting = 5762.35059580 -5700.94205996
entropy T*S EENTRO = 0.02623768
eigenvalues EBANDS = -559.53130510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23604956 eV
energy without entropy = -90.26228724 energy(sigma->0) = -90.24479545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7422086E-03 (-0.6992104E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0562870 magnetization
Broyden mixing:
rms(total) = 0.19263E-02 rms(broyden)= 0.19262E-02
rms(prec ) = 0.28161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8398
6.3248 2.8637 2.2912 2.2912 1.0589 1.0589 1.1700 1.1700 1.0707 0.9028
0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2936.03498420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54287966
PAW double counting = 5761.68354922 -5700.27537505
entropy T*S EENTRO = 0.02624667
eigenvalues EBANDS = -559.54858319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23679177 eV
energy without entropy = -90.26303843 energy(sigma->0) = -90.24554066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.7374185E-03 (-0.1760006E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0559259 magnetization
Broyden mixing:
rms(total) = 0.12417E-02 rms(broyden)= 0.12397E-02
rms(prec ) = 0.17223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9121
6.8370 3.6233 2.5294 2.2249 1.5789 1.0532 1.0532 1.0842 1.0842 0.9898
0.9898 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2936.06540120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54336813
PAW double counting = 5765.51366654 -5704.10626088
entropy T*S EENTRO = 0.02626085
eigenvalues EBANDS = -559.51863777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23752918 eV
energy without entropy = -90.26379004 energy(sigma->0) = -90.24628280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1666065E-03 (-0.1777183E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0558870 magnetization
Broyden mixing:
rms(total) = 0.60205E-03 rms(broyden)= 0.60194E-03
rms(prec ) = 0.83265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.2557 3.8313 2.4857 2.4160 1.0989 1.0989 1.1933 1.1933 1.2723 1.2294
0.9606 0.9606 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2936.06897615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54356030
PAW double counting = 5765.77305716 -5704.36562919
entropy T*S EENTRO = 0.02624828
eigenvalues EBANDS = -559.51543134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23769579 eV
energy without entropy = -90.26394407 energy(sigma->0) = -90.24644522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.7863092E-04 (-0.3298777E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0559726 magnetization
Broyden mixing:
rms(total) = 0.67331E-03 rms(broyden)= 0.67230E-03
rms(prec ) = 0.88893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9072
7.4380 4.2207 2.5711 2.3115 1.1335 1.1335 1.3387 1.3387 1.1775 1.1775
1.0213 1.0213 0.8884 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2936.05846425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54311503
PAW double counting = 5765.12971922 -5703.72204663
entropy T*S EENTRO = 0.02624722
eigenvalues EBANDS = -559.52582015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23777442 eV
energy without entropy = -90.26402165 energy(sigma->0) = -90.24652350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2828103E-04 (-0.5551189E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0559567 magnetization
Broyden mixing:
rms(total) = 0.16135E-03 rms(broyden)= 0.16110E-03
rms(prec ) = 0.25429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9372
7.6734 4.5346 2.6873 2.3788 2.1287 1.1181 1.1181 1.0892 1.0892 1.2200
1.1228 1.1228 0.9182 0.9182 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2936.05936989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54319311
PAW double counting = 5765.36332528 -5703.95579677
entropy T*S EENTRO = 0.02625165
eigenvalues EBANDS = -559.52488121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23780270 eV
energy without entropy = -90.26405435 energy(sigma->0) = -90.24655325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3234750E-04 (-0.6261188E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0559203 magnetization
Broyden mixing:
rms(total) = 0.15288E-03 rms(broyden)= 0.15261E-03
rms(prec ) = 0.19829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9238
7.7946 4.7311 2.8414 2.5247 2.0462 1.1323 1.1323 1.1252 1.1252 1.3532
1.1646 1.1646 0.9394 0.9394 0.8851 0.9027 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2936.05910888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54343887
PAW double counting = 5765.27119447 -5703.86367329
entropy T*S EENTRO = 0.02625090
eigenvalues EBANDS = -559.52541226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23783505 eV
energy without entropy = -90.26408595 energy(sigma->0) = -90.24658535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5235973E-05 (-0.9526587E-07)
number of electron 50.0000059 magnetization
augmentation part 2.0559203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.73432394
-Hartree energ DENC = -2936.05608592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54326557
PAW double counting = 5765.10589669 -5703.69832977
entropy T*S EENTRO = 0.02624861
eigenvalues EBANDS = -559.52831060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23784029 eV
energy without entropy = -90.26408890 energy(sigma->0) = -90.24658982
--------------------------------------------------------------------------------------------------------
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 -79.6885 2 -79.6269 3 -79.5188 4 -79.5493 5 -93.0604
6 -93.0899 7 -92.8823 8 -92.6473 9 -39.6070 10 -39.6232
11 -39.5931 12 -39.6013 13 -39.5320 14 -39.3586 15 -39.5037
16 -39.5884 17 -39.6060 18 -43.9952
E-fermi : -5.6993 XC(G=0): -2.6492 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1871 2.00000
2 -23.9483 2.00000
3 -23.5824 2.00000
4 -23.2616 2.00000
5 -14.0935 2.00000
6 -13.4212 2.00000
7 -12.6326 2.00000
8 -11.5033 2.00000
9 -10.4446 2.00000
10 -9.8472 2.00000
11 -9.3502 2.00000
12 -9.2555 2.00000
13 -8.8360 2.00000
14 -8.7432 2.00000
15 -8.3480 2.00000
16 -8.0920 2.00000
17 -7.8206 2.00000
18 -7.2237 2.00000
19 -7.1623 2.00000
20 -6.9927 2.00000
21 -6.7178 2.00000
22 -6.3544 2.00004
23 -6.1791 2.00359
24 -5.9109 2.06029
25 -5.8435 1.93392
26 -0.0484 0.00000
27 0.2135 0.00000
28 0.5137 0.00000
29 0.6444 0.00000
30 0.9609 0.00000
31 1.1704 0.00000
32 1.4100 0.00000
33 1.5230 0.00000
34 1.5986 0.00000
35 1.7858 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1876 2.00000
2 -23.9487 2.00000
3 -23.5829 2.00000
4 -23.2621 2.00000
5 -14.0937 2.00000
6 -13.4215 2.00000
7 -12.6330 2.00000
8 -11.5041 2.00000
9 -10.4435 2.00000
10 -9.8479 2.00000
11 -9.3534 2.00000
12 -9.2553 2.00000
13 -8.8357 2.00000
14 -8.7423 2.00000
15 -8.3484 2.00000
16 -8.0930 2.00000
17 -7.8214 2.00000
18 -7.2239 2.00000
19 -7.1631 2.00000
20 -6.9948 2.00000
21 -6.7183 2.00000
22 -6.3563 2.00003
23 -6.1800 2.00352
24 -5.9077 2.05796
25 -5.8485 1.94979
26 0.1417 0.00000
27 0.2758 0.00000
28 0.5015 0.00000
29 0.5784 0.00000
30 0.8610 0.00000
31 1.0262 0.00000
32 1.2886 0.00000
33 1.4237 0.00000
34 1.6148 0.00000
35 1.7210 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1875 2.00000
2 -23.9486 2.00000
3 -23.5828 2.00000
4 -23.2623 2.00000
5 -14.0931 2.00000
6 -13.4215 2.00000
7 -12.6347 2.00000
8 -11.5040 2.00000
9 -10.4399 2.00000
10 -9.8501 2.00000
11 -9.3530 2.00000
12 -9.2591 2.00000
13 -8.8356 2.00000
14 -8.7381 2.00000
15 -8.3496 2.00000
16 -8.0944 2.00000
17 -7.8239 2.00000
18 -7.2233 2.00000
19 -7.1625 2.00000
20 -6.9939 2.00000
21 -6.7180 2.00000
22 -6.3496 2.00004
23 -6.1840 2.00324
24 -5.9125 2.06138
25 -5.8403 1.92344
26 0.0133 0.00000
27 0.2694 0.00000
28 0.4715 0.00000
29 0.6975 0.00000
30 0.9338 0.00000
31 1.0575 0.00000
32 1.1619 0.00000
33 1.5727 0.00000
34 1.6778 0.00000
35 1.7575 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1876 2.00000
2 -23.9487 2.00000
3 -23.5828 2.00000
4 -23.2622 2.00000
5 -14.0937 2.00000
6 -13.4215 2.00000
7 -12.6331 2.00000
8 -11.5040 2.00000
9 -10.4446 2.00000
10 -9.8478 2.00000
11 -9.3506 2.00000
12 -9.2563 2.00000
13 -8.8362 2.00000
14 -8.7434 2.00000
15 -8.3478 2.00000
16 -8.0938 2.00000
17 -7.8209 2.00000
18 -7.2241 2.00000
19 -7.1633 2.00000
20 -6.9937 2.00000
21 -6.7184 2.00000
22 -6.3545 2.00004
23 -6.1801 2.00352
24 -5.9114 2.06067
25 -5.8447 1.93815
26 0.0139 0.00000
27 0.2324 0.00000
28 0.5504 0.00000
29 0.6959 0.00000
30 0.7502 0.00000
31 1.2708 0.00000
32 1.3349 0.00000
33 1.4409 0.00000
34 1.5778 0.00000
35 1.7033 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1874 2.00000
2 -23.9487 2.00000
3 -23.5828 2.00000
4 -23.2622 2.00000
5 -14.0931 2.00000
6 -13.4215 2.00000
7 -12.6346 2.00000
8 -11.5041 2.00000
9 -10.4384 2.00000
10 -9.8503 2.00000
11 -9.3557 2.00000
12 -9.2585 2.00000
13 -8.8350 2.00000
14 -8.7367 2.00000
15 -8.3495 2.00000
16 -8.0947 2.00000
17 -7.8241 2.00000
18 -7.2227 2.00000
19 -7.1626 2.00000
20 -6.9952 2.00000
21 -6.7178 2.00000
22 -6.3510 2.00004
23 -6.1841 2.00323
24 -5.9087 2.05872
25 -5.8443 1.93667
26 0.1995 0.00000
27 0.3125 0.00000
28 0.5363 0.00000
29 0.5923 0.00000
30 0.8068 0.00000
31 1.0630 0.00000
32 1.2032 0.00000
33 1.3639 0.00000
34 1.4578 0.00000
35 1.7201 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1875 2.00000
2 -23.9486 2.00000
3 -23.5828 2.00000
4 -23.2623 2.00000
5 -14.0931 2.00000
6 -13.4214 2.00000
7 -12.6346 2.00000
8 -11.5040 2.00000
9 -10.4395 2.00000
10 -9.8502 2.00000
11 -9.3529 2.00000
12 -9.2595 2.00000
13 -8.8354 2.00000
14 -8.7378 2.00000
15 -8.3488 2.00000
16 -8.0956 2.00000
17 -7.8237 2.00000
18 -7.2230 2.00000
19 -7.1623 2.00000
20 -6.9940 2.00000
21 -6.7177 2.00000
22 -6.3492 2.00004
23 -6.1845 2.00320
24 -5.9123 2.06126
25 -5.8410 1.92584
26 0.0364 0.00000
27 0.2904 0.00000
28 0.5461 0.00000
29 0.7040 0.00000
30 0.8939 0.00000
31 1.0015 0.00000
32 1.3267 0.00000
33 1.4567 0.00000
34 1.5298 0.00000
35 1.6249 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1876 2.00000
2 -23.9488 2.00000
3 -23.5827 2.00000
4 -23.2622 2.00000
5 -14.0937 2.00000
6 -13.4215 2.00000
7 -12.6331 2.00000
8 -11.5042 2.00000
9 -10.4431 2.00000
10 -9.8480 2.00000
11 -9.3533 2.00000
12 -9.2557 2.00000
13 -8.8356 2.00000
14 -8.7419 2.00000
15 -8.3479 2.00000
16 -8.0942 2.00000
17 -7.8213 2.00000
18 -7.2232 2.00000
19 -7.1633 2.00000
20 -6.9951 2.00000
21 -6.7180 2.00000
22 -6.3558 2.00004
23 -6.1801 2.00352
24 -5.9076 2.05788
25 -5.8490 1.95134
26 0.1362 0.00000
27 0.3163 0.00000
28 0.5565 0.00000
29 0.6943 0.00000
30 0.8654 0.00000
31 0.9998 0.00000
32 1.2423 0.00000
33 1.3706 0.00000
34 1.4955 0.00000
35 1.6465 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1871 2.00000
2 -23.9483 2.00000
3 -23.5824 2.00000
4 -23.2618 2.00000
5 -14.0930 2.00000
6 -13.4212 2.00000
7 -12.6344 2.00000
8 -11.5038 2.00000
9 -10.4379 2.00000
10 -9.8503 2.00000
11 -9.3554 2.00000
12 -9.2585 2.00000
13 -8.8344 2.00000
14 -8.7361 2.00000
15 -8.3485 2.00000
16 -8.0956 2.00000
17 -7.8235 2.00000
18 -7.2216 2.00000
19 -7.1618 2.00000
20 -6.9948 2.00000
21 -6.7169 2.00000
22 -6.3501 2.00004
23 -6.1841 2.00323
24 -5.9080 2.05819
25 -5.8444 1.93714
26 0.1868 0.00000
27 0.3377 0.00000
28 0.5825 0.00000
29 0.6243 0.00000
30 0.8822 0.00000
31 1.1113 0.00000
32 1.2122 0.00000
33 1.3475 0.00000
34 1.4688 0.00000
35 1.6267 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.039 -0.019 0.007 0.049 0.024 -0.008
-16.762 20.568 0.049 0.024 -0.008 -0.062 -0.031 0.011
-0.039 0.049 -10.256 0.019 -0.050 12.669 -0.026 0.066
-0.019 0.024 0.019 -10.250 0.060 -0.026 12.661 -0.080
0.007 -0.008 -0.050 0.060 -10.338 0.066 -0.080 12.779
0.049 -0.062 12.669 -0.026 0.066 -15.569 0.035 -0.089
0.024 -0.031 -0.026 12.661 -0.080 0.035 -15.559 0.107
-0.008 0.011 0.066 -0.080 12.779 -0.089 0.107 -15.717
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.135 0.066 -0.023 0.054 0.027 -0.009
0.577 0.140 0.126 0.062 -0.021 0.024 0.012 -0.004
0.135 0.126 2.286 -0.041 0.101 0.291 -0.027 0.068
0.066 0.062 -0.041 2.283 -0.120 -0.027 0.284 -0.082
-0.023 -0.021 0.101 -0.120 2.458 0.068 -0.082 0.405
0.054 0.024 0.291 -0.027 0.068 0.042 -0.008 0.019
0.027 0.012 -0.027 0.284 -0.082 -0.008 0.041 -0.023
-0.009 -0.004 0.068 -0.082 0.405 0.019 -0.023 0.075
------------------------ 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 104.45793 1091.38989 -233.11560 -30.35067 -149.10090 -640.31598
Hartree 860.87649 1491.41318 583.76440 -15.79013 -84.29573 -467.76408
E(xc) -204.42097 -203.50314 -204.56139 -0.09210 -0.22838 -0.35334
Local -1553.34844 -3128.21616 -942.32916 38.25108 221.96068 1098.48593
n-local 15.45958 15.58535 16.81679 -0.40279 -0.25743 0.46838
augment 7.94735 6.28975 7.91901 0.61268 0.62091 0.20346
Kinetic 758.92765 716.52855 761.61754 8.36199 10.63739 8.52534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5673589 -2.9795278 -2.3553624 0.5900805 -0.6634646 -0.7502928
in kB -4.1133642 -4.7737319 -3.7737083 0.9454137 -1.0629880 -1.2021022
external PRESSURE = -4.2202681 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
-----------------------------------------------------------------------------------------------
-.484E+02 0.177E+03 0.657E+02 0.511E+02 -.192E+03 -.735E+02 -.264E+01 0.160E+02 0.784E+01 0.247E-04 -.771E-03 -.119E-03
-.520E+02 -.510E+02 0.102E+03 0.377E+02 0.489E+02 -.105E+03 0.143E+02 0.196E+01 0.352E+01 -.174E-03 0.446E-04 -.128E-03
0.646E+02 0.816E+02 -.165E+03 -.605E+02 -.878E+02 0.181E+03 -.418E+01 0.586E+01 -.153E+02 -.144E-03 0.477E-04 0.303E-03
0.513E+02 -.133E+03 0.353E+02 -.222E+02 0.117E+03 -.469E+02 -.291E+02 0.155E+02 0.113E+02 0.897E-04 0.693E-04 0.252E-03
0.979E+02 0.149E+03 -.886E-01 -.100E+03 -.152E+03 -.284E+00 0.220E+01 0.297E+01 0.550E+00 -.448E-04 -.129E-03 0.787E-04
-.163E+03 0.636E+02 0.394E+02 0.166E+03 -.646E+02 -.400E+02 -.370E+01 0.107E+01 0.549E+00 0.275E-05 0.309E-04 -.135E-03
0.930E+02 -.691E+02 -.154E+03 -.940E+02 0.712E+02 0.156E+03 0.106E+01 -.231E+01 -.177E+01 -.237E-04 -.246E-04 0.210E-04
-.541E+02 -.146E+03 0.494E+02 0.551E+02 0.150E+03 -.501E+02 -.134E+01 -.380E+01 0.728E+00 -.840E-04 0.151E-04 0.243E-04
0.489E+01 0.444E+02 -.253E+02 -.462E+01 -.471E+02 0.271E+02 -.264E+00 0.267E+01 -.173E+01 -.174E-04 -.107E-03 0.126E-04
0.419E+02 0.192E+02 0.297E+02 -.443E+02 -.194E+02 -.318E+02 0.232E+01 0.229E+00 0.213E+01 -.590E-04 -.529E-04 -.353E-04
-.300E+02 0.220E+02 0.404E+02 0.313E+02 -.233E+02 -.431E+02 -.127E+01 0.117E+01 0.266E+01 0.565E-04 -.994E-04 -.475E-04
-.443E+02 0.742E+01 -.272E+02 0.463E+02 -.736E+01 0.294E+02 -.213E+01 0.268E-01 -.224E+01 0.868E-04 -.450E-04 0.231E-04
0.470E+02 -.885E+01 -.213E+02 -.501E+02 0.905E+01 0.219E+02 0.308E+01 -.190E+00 -.601E+00 -.269E-04 -.147E-04 0.142E-04
-.145E+02 -.199E+02 -.466E+02 0.163E+02 0.209E+02 0.491E+02 -.185E+01 -.948E+00 -.242E+01 -.455E-05 0.230E-04 0.851E-05
0.177E+02 -.366E+02 0.126E+02 -.200E+02 0.379E+02 -.124E+02 0.257E+01 -.147E+01 -.390E+00 0.215E-05 0.968E-04 0.217E-04
-.181E+02 -.201E+02 0.387E+02 0.193E+02 0.207E+02 -.417E+02 -.105E+01 -.665E+00 0.287E+01 0.301E-05 0.797E-04 -.115E-04
-.317E+02 -.264E+02 -.204E+02 0.337E+02 0.274E+02 0.226E+02 -.191E+01 -.108E+01 -.219E+01 -.390E-04 0.645E-04 -.147E-04
0.572E+02 -.840E+02 0.388E+02 -.613E+02 0.905E+02 -.421E+02 0.396E+01 -.651E+01 0.352E+01 0.358E-04 0.265E-04 0.403E-04
-----------------------------------------------------------------------------------------------
0.200E+02 -.305E+02 -.906E+01 0.568E-13 -.853E-13 -.639E-13 -.199E+02 0.305E+02 0.905E+01 -.316E-03 -.746E-03 0.308E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65066 2.48118 4.87200 0.064546 0.090019 -0.019094
5.37121 4.97367 4.12208 0.057921 -0.110883 0.003853
3.00926 3.53608 6.77546 -0.061415 -0.289492 -0.069267
2.99102 5.91590 5.70683 -0.022580 0.219933 -0.219971
3.25785 2.30290 5.71977 -0.047178 0.109774 0.178652
5.88986 3.45385 4.42759 0.209554 0.034363 -0.032577
2.57754 5.09550 7.06363 0.096003 -0.198596 0.118025
5.55573 6.60075 3.98611 -0.318718 0.273750 0.103885
3.37659 1.05694 6.51923 -0.004298 -0.033324 0.022688
2.15525 2.19949 4.72671 -0.089425 0.052534 0.009966
6.48253 2.89937 3.18032 -0.050296 -0.046418 -0.017432
6.91780 3.45339 5.51907 -0.119618 0.084379 -0.037125
1.11819 5.19287 7.34684 -0.011192 0.007756 0.025207
3.42338 5.54281 8.20046 -0.101994 0.025603 0.068310
4.25534 7.33560 4.16166 0.258588 -0.149873 -0.183524
6.06718 6.91163 2.62689 0.138094 0.006081 -0.102363
6.48808 7.10859 5.03159 0.106884 -0.026168 0.005882
2.51339 6.66466 5.32433 -0.104875 -0.049439 0.144885
-----------------------------------------------------------------------------------
total drift: 0.026010 -0.000760 -0.009746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2378402866 eV
energy without entropy= -90.2640888959 energy(sigma->0) = -90.24658982
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.231 2.981 0.005 4.217
3 1.234 2.978 0.005 4.217
4 1.241 2.967 0.010 4.218
5 0.670 0.956 0.309 1.935
6 0.668 0.957 0.313 1.938
7 0.674 0.965 0.307 1.946
8 0.685 0.976 0.206 1.866
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 161.676
User time (sec): 160.812
System time (sec): 0.864
Elapsed time (sec): 161.794
Maximum memory used (kb): 890388.
Average memory used (kb): N/A
Minor page faults: 168593
Major page faults: 0
Voluntary context switches: 2524