iterations/neb0_image01_iter290_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 10:02:23
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 0.460 0.260 0.481- 5 1.63 6 1.64
2 0.550 0.480 0.353- 6 1.64 8 1.65
3 0.323 0.366 0.688- 5 1.64 7 1.65
4 0.277 0.626 0.615- 18 0.97 7 1.65
5 0.327 0.247 0.575- 9 1.49 10 1.49 1 1.63 3 1.64
6 0.593 0.340 0.427- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.255 0.510 0.730- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.116 0.645- 5 1.49
10 0.207 0.255 0.488- 5 1.49
11 0.660 0.253 0.328- 6 1.48
12 0.682 0.372 0.542- 6 1.49
13 0.108 0.493 0.741- 7 1.48
14 0.318 0.552 0.857- 7 1.49
15 0.411 0.687 0.302- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.678 0.618- 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)
0.460396720 0.259770990 0.480982620
0.550465100 0.479695820 0.352650270
0.322797680 0.365631580 0.687862630
0.277411650 0.626086870 0.614593270
0.327330390 0.246652920 0.574991210
0.592885670 0.340018960 0.427262640
0.254561910 0.509918280 0.729605660
0.540930520 0.643930810 0.358909280
0.334740000 0.115960020 0.645209460
0.207261740 0.255251150 0.487503580
0.659752640 0.253090000 0.327707430
0.682071340 0.371655920 0.542298410
0.107698540 0.492540130 0.741011180
0.318205380 0.551810540 0.857369090
0.410896580 0.687301230 0.301704290
0.653568090 0.704153950 0.281825460
0.550169450 0.690647660 0.501257300
0.358942510 0.678400750 0.618314110
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)
0.46039672 0.25977099 0.48098262
0.55046510 0.47969582 0.35265027
0.32279768 0.36563158 0.68786263
0.27741165 0.62608687 0.61459327
0.32733039 0.24665292 0.57499121
0.59288567 0.34001896 0.42726264
0.25456191 0.50991828 0.72960566
0.54093052 0.64393081 0.35890928
0.33474000 0.11596002 0.64520946
0.20726174 0.25525115 0.48750358
0.65975264 0.25309000 0.32770743
0.68207134 0.37165592 0.54229841
0.10769854 0.49254013 0.74101118
0.31820538 0.55181054 0.85736909
0.41089658 0.68730123 0.30170429
0.65356809 0.70415395 0.28182546
0.55016945 0.69064766 0.50125730
0.35894251 0.67840075 0.61831411
position of ions in cartesian coordinates (Angst):
4.60396720 2.59770990 4.80982620
5.50465100 4.79695820 3.52650270
3.22797680 3.65631580 6.87862630
2.77411650 6.26086870 6.14593270
3.27330390 2.46652920 5.74991210
5.92885670 3.40018960 4.27262640
2.54561910 5.09918280 7.29605660
5.40930520 6.43930810 3.58909280
3.34740000 1.15960020 6.45209460
2.07261740 2.55251150 4.87503580
6.59752640 2.53090000 3.27707430
6.82071340 3.71655920 5.42298410
1.07698540 4.92540130 7.41011180
3.18205380 5.51810540 8.57369090
4.10896580 6.87301230 3.01704290
6.53568090 7.04153950 2.81825460
5.50169450 6.90647660 5.01257300
3.58942510 6.78400750 6.18314110
--------------------------------------------------------------------------------------------------------
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 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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 1355
Maximum index for augmentation-charges 4065 (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) : 0.3634251E+03 (-0.1433302E+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 = 851.18271210
-Hartree energ DENC = -2645.08862158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88417672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01013945
eigenvalues EBANDS = -275.28810885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.42511582 eV
energy without entropy = 363.41497637 energy(sigma->0) = 363.42173600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3602990E+03 (-0.3480002E+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 = 851.18271210
-Hartree energ DENC = -2645.08862158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88417672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145630
eigenvalues EBANDS = -635.57838398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.12615754 eV
energy without entropy = 3.12470124 energy(sigma->0) = 3.12567211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9871166E+02 (-0.9837184E+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 = 851.18271210
-Hartree energ DENC = -2645.08862158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88417672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02116857
eigenvalues EBANDS = -734.30975266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58549886 eV
energy without entropy = -95.60666743 energy(sigma->0) = -95.59255505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4666445E+01 (-0.4653766E+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 = 851.18271210
-Hartree energ DENC = -2645.08862158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88417672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03127483
eigenvalues EBANDS = -738.98630423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25194418 eV
energy without entropy = -100.28321901 energy(sigma->0) = -100.26236912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8904632E-01 (-0.8900437E-01)
number of electron 50.0000140 magnetization
augmentation part 2.6718081 magnetization
Broyden mixing:
rms(total) = 0.22255E+01 rms(broyden)= 0.22245E+01
rms(prec ) = 0.27355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2645.08862158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88417672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03082254
eigenvalues EBANDS = -739.07489826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34099050 eV
energy without entropy = -100.37181303 energy(sigma->0) = -100.35126468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8632474E+01 (-0.3091992E+01)
number of electron 50.0000122 magnetization
augmentation part 2.1099198 magnetization
Broyden mixing:
rms(total) = 0.11721E+01 rms(broyden)= 0.11717E+01
rms(prec ) = 0.13051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2748.20614969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65431409
PAW double counting = 3110.44442836 -3048.86097373
entropy T*S EENTRO = 0.01881790
eigenvalues EBANDS = -632.57681701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70851678 eV
energy without entropy = -91.72733468 energy(sigma->0) = -91.71478941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8155163E+00 (-0.1851457E+00)
number of electron 50.0000119 magnetization
augmentation part 2.0224159 magnetization
Broyden mixing:
rms(total) = 0.48380E+00 rms(broyden)= 0.48373E+00
rms(prec ) = 0.58982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1410 1.3812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2774.57626404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75422969
PAW double counting = 4747.42811717 -4685.95825415
entropy T*S EENTRO = 0.01813559
eigenvalues EBANDS = -607.37682808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89300052 eV
energy without entropy = -90.91113612 energy(sigma->0) = -90.89904572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3798249E+00 (-0.5537543E-01)
number of electron 50.0000120 magnetization
augmentation part 2.0457385 magnetization
Broyden mixing:
rms(total) = 0.16888E+00 rms(broyden)= 0.16886E+00
rms(prec ) = 0.22927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2086 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2789.49512014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98839530
PAW double counting = 5460.55063304 -5399.08284573
entropy T*S EENTRO = 0.01778084
eigenvalues EBANDS = -593.30988224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51317564 eV
energy without entropy = -90.53095648 energy(sigma->0) = -90.51910259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8622141E-01 (-0.1364793E-01)
number of electron 50.0000120 magnetization
augmentation part 2.0491126 magnetization
Broyden mixing:
rms(total) = 0.42798E-01 rms(broyden)= 0.42775E-01
rms(prec ) = 0.85064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
2.3745 1.1090 1.1090 1.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2805.56710982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02692514
PAW double counting = 5775.49632471 -5714.08461019
entropy T*S EENTRO = 0.01745684
eigenvalues EBANDS = -578.13380420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42695423 eV
energy without entropy = -90.44441107 energy(sigma->0) = -90.43277317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.5353050E-02 (-0.4653198E-02)
number of electron 50.0000119 magnetization
augmentation part 2.0380106 magnetization
Broyden mixing:
rms(total) = 0.31949E-01 rms(broyden)= 0.31935E-01
rms(prec ) = 0.54220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.2793 2.2793 0.9110 1.1180 1.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2814.33050741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39585194
PAW double counting = 5812.02810836 -5750.63015376
entropy T*S EENTRO = 0.01734065
eigenvalues EBANDS = -569.72010425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42160118 eV
energy without entropy = -90.43894182 energy(sigma->0) = -90.42738139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3702790E-02 (-0.6788805E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0402378 magnetization
Broyden mixing:
rms(total) = 0.14089E-01 rms(broyden)= 0.14088E-01
rms(prec ) = 0.32693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
2.6773 1.9425 1.0358 1.1629 1.2366 1.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2815.27473860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34506249
PAW double counting = 5759.81152861 -5698.38051928
entropy T*S EENTRO = 0.01707005
eigenvalues EBANDS = -568.76157053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42530397 eV
energy without entropy = -90.44237402 energy(sigma->0) = -90.43099398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3529901E-02 (-0.7585237E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0450134 magnetization
Broyden mixing:
rms(total) = 0.13500E-01 rms(broyden)= 0.13489E-01
rms(prec ) = 0.23645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.6162 2.6162 0.9523 1.1270 1.1270 1.0901 1.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2817.67440140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41384700
PAW double counting = 5757.16826117 -5695.72332250
entropy T*S EENTRO = 0.01674442
eigenvalues EBANDS = -566.44782584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42883387 eV
energy without entropy = -90.44557828 energy(sigma->0) = -90.43441534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2590370E-02 (-0.1810029E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0433391 magnetization
Broyden mixing:
rms(total) = 0.76453E-02 rms(broyden)= 0.76438E-02
rms(prec ) = 0.14772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
3.3198 2.5485 2.0614 0.9321 1.0898 1.0898 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2818.58896698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40325813
PAW double counting = 5738.89401675 -5677.44743538
entropy T*S EENTRO = 0.01682961
eigenvalues EBANDS = -565.52698966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43142424 eV
energy without entropy = -90.44825385 energy(sigma->0) = -90.43703411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3128760E-02 (-0.1326536E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0421027 magnetization
Broyden mixing:
rms(total) = 0.60239E-02 rms(broyden)= 0.60211E-02
rms(prec ) = 0.93965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
4.4324 2.4598 2.3583 1.1362 1.1362 1.0530 0.9031 0.9756 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2820.02401418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43798010
PAW double counting = 5748.49532474 -5687.04915328
entropy T*S EENTRO = 0.01676362
eigenvalues EBANDS = -564.12931730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43455300 eV
energy without entropy = -90.45131662 energy(sigma->0) = -90.44014087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2021027E-02 (-0.3505299E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0411050 magnetization
Broyden mixing:
rms(total) = 0.46121E-02 rms(broyden)= 0.46111E-02
rms(prec ) = 0.68256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7961
5.2702 2.6681 2.3640 1.5179 1.0705 1.0705 1.0762 1.0762 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2820.53300910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45177637
PAW double counting = 5753.32995351 -5691.88681432
entropy T*S EENTRO = 0.01667974
eigenvalues EBANDS = -563.63302351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43657403 eV
energy without entropy = -90.45325376 energy(sigma->0) = -90.44213394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1623148E-02 (-0.9256238E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0431854 magnetization
Broyden mixing:
rms(total) = 0.39239E-02 rms(broyden)= 0.39196E-02
rms(prec ) = 0.53250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
6.0724 3.0446 2.5917 1.8364 1.0219 1.0219 1.1434 1.1434 1.1136 0.9361
0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2820.44642229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43526591
PAW double counting = 5747.66673468 -5686.21896095
entropy T*S EENTRO = 0.01661751
eigenvalues EBANDS = -563.70929533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43819717 eV
energy without entropy = -90.45481468 energy(sigma->0) = -90.44373634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6981656E-03 (-0.1563662E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0430568 magnetization
Broyden mixing:
rms(total) = 0.24864E-02 rms(broyden)= 0.24861E-02
rms(prec ) = 0.31337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
6.4561 3.0725 2.5250 2.0819 1.0265 1.0265 1.1472 1.1472 1.0574 0.8945
0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2820.51270811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43568883
PAW double counting = 5750.07596756 -5688.62866793
entropy T*S EENTRO = 0.01666057
eigenvalues EBANDS = -563.64369955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43889534 eV
energy without entropy = -90.45555591 energy(sigma->0) = -90.44444886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2161435E-03 (-0.8497099E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0428025 magnetization
Broyden mixing:
rms(total) = 0.97834E-03 rms(broyden)= 0.97704E-03
rms(prec ) = 0.13349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
6.8933 3.3657 2.4522 2.4522 1.5597 1.0492 1.0492 1.1687 1.1687 1.0407
1.0407 0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2820.47671207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43351478
PAW double counting = 5750.28690107 -5688.83940977
entropy T*S EENTRO = 0.01666523
eigenvalues EBANDS = -563.67793401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43911148 eV
energy without entropy = -90.45577671 energy(sigma->0) = -90.44466656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.1827533E-03 (-0.3529088E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0424421 magnetization
Broyden mixing:
rms(total) = 0.49668E-03 rms(broyden)= 0.49585E-03
rms(prec ) = 0.67994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9378
7.2895 4.0688 2.6760 2.2434 1.7400 1.0279 1.0279 1.1092 1.1092 1.0898
1.0898 0.9604 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2820.49095255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43468265
PAW double counting = 5751.85776371 -5690.41079793
entropy T*S EENTRO = 0.01666089
eigenvalues EBANDS = -563.66451430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43929424 eV
energy without entropy = -90.45595513 energy(sigma->0) = -90.44484787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3270371E-04 (-0.5013531E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0423747 magnetization
Broyden mixing:
rms(total) = 0.66954E-03 rms(broyden)= 0.66942E-03
rms(prec ) = 0.83035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9305
7.4865 4.0854 2.5807 1.9974 1.9974 1.0648 1.0648 1.2720 1.2720 1.2319
1.2319 1.0584 0.8767 0.8767 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2820.49670782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43519634
PAW double counting = 5752.12425871 -5690.67740985
entropy T*S EENTRO = 0.01666649
eigenvalues EBANDS = -563.65919410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43932694 eV
energy without entropy = -90.45599343 energy(sigma->0) = -90.44488244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4037168E-04 (-0.7257514E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0424060 magnetization
Broyden mixing:
rms(total) = 0.50713E-03 rms(broyden)= 0.50701E-03
rms(prec ) = 0.64698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9667
7.6460 4.6061 2.7844 2.7201 2.1063 1.5075 1.0370 1.0370 1.1093 1.1093
1.1138 1.1138 0.9172 0.9172 0.8777 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2820.48681654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43495132
PAW double counting = 5750.99519393 -5689.54841340
entropy T*S EENTRO = 0.01666650
eigenvalues EBANDS = -563.66881241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43936731 eV
energy without entropy = -90.45603381 energy(sigma->0) = -90.44492281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1218720E-04 (-0.4254359E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0424673 magnetization
Broyden mixing:
rms(total) = 0.23123E-03 rms(broyden)= 0.23105E-03
rms(prec ) = 0.29124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
7.6883 4.6425 2.7404 2.7404 2.0446 1.7154 1.1075 1.1075 1.0613 1.0613
1.1212 1.1212 0.9902 0.9902 0.8898 0.8898 0.7868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2820.47693597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43443806
PAW double counting = 5750.70655212 -5689.25965135
entropy T*S EENTRO = 0.01665929
eigenvalues EBANDS = -563.67830494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43937950 eV
energy without entropy = -90.45603879 energy(sigma->0) = -90.44493260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1667659E-05 (-0.2778488E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0424673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.18271210
-Hartree energ DENC = -2820.47432723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43421707
PAW double counting = 5750.75123284 -5689.30429215
entropy T*S EENTRO = 0.01665682
eigenvalues EBANDS = -563.68073180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43938117 eV
energy without entropy = -90.45603798 energy(sigma->0) = -90.44493344
--------------------------------------------------------------------------------------------------------
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 -79.6816 2 -79.6983 3 -79.6417 4 -79.6571 5 -93.0730
6 -93.0989 7 -92.9794 8 -92.8487 9 -39.6341 10 -39.6123
11 -39.6472 12 -39.6317 13 -39.6437 14 -39.6392 15 -39.7688
16 -39.7650 17 -39.8953 18 -43.9696
E-fermi : -5.8108 XC(G=0): -2.6556 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2283 2.00000
2 -24.0248 2.00000
3 -23.6787 2.00000
4 -23.3437 2.00000
5 -14.1036 2.00000
6 -13.3651 2.00000
7 -12.6491 2.00000
8 -11.5885 2.00000
9 -10.5769 2.00000
10 -9.7565 2.00000
11 -9.4618 2.00000
12 -9.2849 2.00000
13 -9.0428 2.00000
14 -8.6105 2.00000
15 -8.4756 2.00000
16 -8.2047 2.00000
17 -7.9037 2.00000
18 -7.7013 2.00000
19 -7.1770 2.00000
20 -6.8280 2.00000
21 -6.6983 2.00000
22 -6.5633 2.00000
23 -6.3797 2.00043
24 -6.2094 2.01636
25 -5.9721 1.98343
26 -0.0314 0.00000
27 0.0496 0.00000
28 0.5605 0.00000
29 0.6777 0.00000
30 0.7106 0.00000
31 1.1200 0.00000
32 1.3928 0.00000
33 1.5312 0.00000
34 1.6089 0.00000
35 1.6885 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2290 2.00000
2 -24.0253 2.00000
3 -23.6792 2.00000
4 -23.3442 2.00000
5 -14.1038 2.00000
6 -13.3654 2.00000
7 -12.6496 2.00000
8 -11.5887 2.00000
9 -10.5764 2.00000
10 -9.7565 2.00000
11 -9.4643 2.00000
12 -9.2851 2.00000
13 -9.0424 2.00000
14 -8.6109 2.00000
15 -8.4755 2.00000
16 -8.2045 2.00000
17 -7.9048 2.00000
18 -7.7022 2.00000
19 -7.1793 2.00000
20 -6.8293 2.00000
21 -6.6989 2.00000
22 -6.5644 2.00000
23 -6.3825 2.00040
24 -6.2031 2.01805
25 -5.9782 1.99792
26 0.0536 0.00000
27 0.0800 0.00000
28 0.5730 0.00000
29 0.6919 0.00000
30 0.7795 0.00000
31 0.9558 0.00000
32 1.2638 0.00000
33 1.4486 0.00000
34 1.6810 0.00000
35 1.6890 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2289 2.00000
2 -24.0253 2.00000
3 -23.6792 2.00000
4 -23.3442 2.00000
5 -14.1035 2.00000
6 -13.3651 2.00000
7 -12.6506 2.00000
8 -11.5892 2.00000
9 -10.5745 2.00000
10 -9.7569 2.00000
11 -9.4625 2.00000
12 -9.2869 2.00000
13 -9.0424 2.00000
14 -8.6094 2.00000
15 -8.4791 2.00000
16 -8.2063 2.00000
17 -7.9077 2.00000
18 -7.7007 2.00000
19 -7.1764 2.00000
20 -6.8294 2.00000
21 -6.7004 2.00000
22 -6.5654 2.00000
23 -6.3780 2.00045
24 -6.2106 2.01603
25 -5.9662 1.96788
26 0.0051 0.00000
27 0.0855 0.00000
28 0.5202 0.00000
29 0.6527 0.00000
30 0.9787 0.00000
31 0.9945 0.00000
32 1.0666 0.00000
33 1.4519 0.00000
34 1.6024 0.00000
35 1.7057 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2289 2.00000
2 -24.0252 2.00000
3 -23.6794 2.00000
4 -23.3441 2.00000
5 -14.1039 2.00000
6 -13.3650 2.00000
7 -12.6496 2.00000
8 -11.5894 2.00000
9 -10.5767 2.00000
10 -9.7573 2.00000
11 -9.4629 2.00000
12 -9.2862 2.00000
13 -9.0415 2.00000
14 -8.6097 2.00000
15 -8.4760 2.00000
16 -8.2058 2.00000
17 -7.9050 2.00000
18 -7.7016 2.00000
19 -7.1798 2.00000
20 -6.8257 2.00000
21 -6.6983 2.00000
22 -6.5626 2.00000
23 -6.3849 2.00038
24 -6.2098 2.01623
25 -5.9728 1.98509
26 0.0487 0.00000
27 0.1051 0.00000
28 0.4955 0.00000
29 0.6620 0.00000
30 0.7769 0.00000
31 1.0220 0.00000
32 1.1760 0.00000
33 1.4306 0.00000
34 1.6442 0.00000
35 1.7109 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2289 2.00000
2 -24.0252 2.00000
3 -23.6793 2.00000
4 -23.3442 2.00000
5 -14.1035 2.00000
6 -13.3651 2.00000
7 -12.6507 2.00000
8 -11.5890 2.00000
9 -10.5737 2.00000
10 -9.7565 2.00000
11 -9.4647 2.00000
12 -9.2866 2.00000
13 -9.0415 2.00000
14 -8.6093 2.00000
15 -8.4788 2.00000
16 -8.2057 2.00000
17 -7.9080 2.00000
18 -7.7008 2.00000
19 -7.1781 2.00000
20 -6.8299 2.00000
21 -6.6999 2.00000
22 -6.5656 2.00000
23 -6.3802 2.00043
24 -6.2037 2.01791
25 -5.9712 1.98119
26 0.0658 0.00000
27 0.1080 0.00000
28 0.5932 0.00000
29 0.7130 0.00000
30 0.8488 0.00000
31 1.0451 0.00000
32 1.2149 0.00000
33 1.3059 0.00000
34 1.4805 0.00000
35 1.5622 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2289 2.00000
2 -24.0253 2.00000
3 -23.6793 2.00000
4 -23.3440 2.00000
5 -14.1036 2.00000
6 -13.3649 2.00000
7 -12.6508 2.00000
8 -11.5893 2.00000
9 -10.5739 2.00000
10 -9.7572 2.00000
11 -9.4631 2.00000
12 -9.2878 2.00000
13 -9.0407 2.00000
14 -8.6081 2.00000
15 -8.4791 2.00000
16 -8.2070 2.00000
17 -7.9083 2.00000
18 -7.7004 2.00000
19 -7.1785 2.00000
20 -6.8260 2.00000
21 -6.6995 2.00000
22 -6.5640 2.00000
23 -6.3826 2.00040
24 -6.2107 2.01601
25 -5.9660 1.96730
26 0.0597 0.00000
27 0.1323 0.00000
28 0.5461 0.00000
29 0.6843 0.00000
30 0.8105 0.00000
31 1.0043 0.00000
32 1.1462 0.00000
33 1.3328 0.00000
34 1.4666 0.00000
35 1.7526 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2288 2.00000
2 -24.0251 2.00000
3 -23.6793 2.00000
4 -23.3442 2.00000
5 -14.1040 2.00000
6 -13.3651 2.00000
7 -12.6496 2.00000
8 -11.5891 2.00000
9 -10.5759 2.00000
10 -9.7569 2.00000
11 -9.4650 2.00000
12 -9.2859 2.00000
13 -9.0407 2.00000
14 -8.6095 2.00000
15 -8.4756 2.00000
16 -8.2052 2.00000
17 -7.9054 2.00000
18 -7.7019 2.00000
19 -7.1816 2.00000
20 -6.8261 2.00000
21 -6.6979 2.00000
22 -6.5629 2.00000
23 -6.3867 2.00036
24 -6.2030 2.01810
25 -5.9779 1.99731
26 0.0653 0.00000
27 0.1827 0.00000
28 0.6194 0.00000
29 0.6511 0.00000
30 0.8035 0.00000
31 1.0024 0.00000
32 1.2027 0.00000
33 1.2905 0.00000
34 1.4322 0.00000
35 1.6172 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2285 2.00000
2 -24.0249 2.00000
3 -23.6789 2.00000
4 -23.3437 2.00000
5 -14.1034 2.00000
6 -13.3647 2.00000
7 -12.6506 2.00000
8 -11.5888 2.00000
9 -10.5730 2.00000
10 -9.7565 2.00000
11 -9.4650 2.00000
12 -9.2872 2.00000
13 -9.0396 2.00000
14 -8.6077 2.00000
15 -8.4783 2.00000
16 -8.2060 2.00000
17 -7.9082 2.00000
18 -7.6999 2.00000
19 -7.1797 2.00000
20 -6.8260 2.00000
21 -6.6985 2.00000
22 -6.5639 2.00000
23 -6.3839 2.00039
24 -6.2031 2.01806
25 -5.9707 1.97988
26 0.1066 0.00000
27 0.1652 0.00000
28 0.5861 0.00000
29 0.6694 0.00000
30 0.9595 0.00000
31 1.0967 0.00000
32 1.1332 0.00000
33 1.3011 0.00000
34 1.4224 0.00000
35 1.5168 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 -0.033 -0.020 0.001 0.041 0.025 -0.001
-16.762 20.568 0.041 0.026 -0.001 -0.052 -0.032 0.001
-0.033 0.041 -10.241 0.019 -0.042 12.649 -0.025 0.056
-0.020 0.026 0.019 -10.257 0.068 -0.025 12.670 -0.090
0.001 -0.001 -0.042 0.068 -10.339 0.056 -0.090 12.780
0.041 -0.052 12.649 -0.025 0.056 -15.543 0.034 -0.076
0.025 -0.032 -0.025 12.670 -0.090 0.034 -15.570 0.121
-0.001 0.001 0.056 -0.090 12.780 -0.076 0.121 -15.718
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.113 0.069 -0.005 0.045 0.028 -0.002
0.581 0.141 0.105 0.064 -0.003 0.020 0.013 -0.000
0.113 0.105 2.268 -0.037 0.085 0.276 -0.026 0.058
0.069 0.064 -0.037 2.310 -0.138 -0.026 0.299 -0.093
-0.005 -0.003 0.085 -0.138 2.465 0.058 -0.093 0.409
0.045 0.020 0.276 -0.026 0.058 0.038 -0.007 0.016
0.028 0.013 -0.026 0.299 -0.093 -0.007 0.045 -0.026
-0.002 -0.000 0.058 -0.093 0.409 0.016 -0.026 0.076
------------------------ 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 -36.05611 876.11288 11.12389 -12.59172 -101.14428 -595.07547
Hartree 705.07983 1323.57563 791.82863 -34.47400 -58.70454 -428.89608
E(xc) -204.22961 -203.63343 -204.42544 0.14248 -0.08958 -0.30536
Local -1245.88702 -2755.85033 -1395.82171 57.53646 155.80718 1012.38986
n-local 17.09698 16.88466 15.73643 0.36381 -0.38617 -0.22896
augment 7.02426 6.55791 8.14142 -0.70112 0.22193 0.38812
Kinetic 746.67906 726.01365 763.21902 -10.23362 4.17450 11.62425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7595573 -2.8059799 -2.6646946 0.0422970 -0.1209670 -0.1036391
in kB -4.4213002 -4.4956774 -4.2693133 0.0677673 -0.1938105 -0.1660482
external PRESSURE = -4.3954303 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.160E+03 0.593E+02 0.277E+02 -.173E+03 -.676E+02 -.242E+00 0.134E+02 0.818E+01 -.122E-03 -.541E-03 0.344E-03
-.472E+02 -.345E+02 0.142E+03 0.407E+02 0.293E+02 -.158E+03 0.650E+01 0.530E+01 0.163E+02 0.356E-03 0.236E-03 -.116E-03
0.126E+02 0.659E+02 -.153E+03 -.429E+00 -.702E+02 0.167E+03 -.122E+02 0.438E+01 -.143E+02 -.379E-04 -.310E-03 0.252E-03
0.983E+02 -.153E+03 0.436E+02 -.128E+03 0.155E+03 -.675E+02 0.296E+02 -.153E+01 0.239E+02 -.629E-03 0.649E-03 -.534E-04
0.104E+03 0.139E+03 -.241E+00 -.107E+03 -.141E+03 -.132E+00 0.264E+01 0.224E+01 0.361E+00 -.245E-03 -.218E-03 0.367E-03
-.156E+03 0.661E+02 0.177E+02 0.160E+03 -.671E+02 -.172E+02 -.389E+01 0.916E+00 -.478E+00 0.490E-03 -.794E-03 0.443E-03
0.903E+02 -.390E+02 -.139E+03 -.919E+02 0.408E+02 0.142E+03 0.162E+01 -.191E+01 -.239E+01 -.616E-04 0.356E-03 -.206E-03
-.254E+02 -.144E+03 0.416E+02 0.251E+02 0.148E+03 -.418E+02 0.357E+00 -.323E+01 0.207E+00 -.772E-04 0.111E-02 0.234E-04
0.652E+01 0.452E+02 -.219E+02 -.636E+01 -.480E+02 0.234E+02 -.160E+00 0.281E+01 -.151E+01 -.377E-04 -.753E-04 0.328E-04
0.448E+02 0.140E+02 0.265E+02 -.474E+02 -.139E+02 -.284E+02 0.254E+01 -.177E+00 0.187E+01 -.371E-04 -.519E-04 0.726E-04
-.319E+02 0.304E+02 0.314E+02 0.334E+02 -.324E+02 -.336E+02 -.146E+01 0.189E+01 0.218E+01 0.636E-04 -.118E-03 -.226E-04
-.424E+02 -.575E+00 -.300E+02 0.443E+02 0.123E+01 0.324E+02 -.189E+01 -.656E+00 -.243E+01 0.878E-04 -.437E-04 0.926E-04
0.492E+02 0.802E-01 -.167E+02 -.524E+02 -.443E+00 0.170E+02 0.318E+01 0.362E+00 -.253E+00 -.282E-04 0.189E-04 0.178E-04
-.838E+01 -.161E+02 -.460E+02 0.973E+01 0.170E+02 0.488E+02 -.134E+01 -.887E+00 -.272E+01 -.663E-05 0.522E-04 0.294E-04
0.274E+02 -.246E+02 0.250E+02 -.302E+02 0.255E+02 -.263E+02 0.279E+01 -.914E+00 0.121E+01 0.153E-04 0.927E-04 -.381E-06
-.302E+02 -.256E+02 0.232E+02 0.325E+02 0.269E+02 -.248E+02 -.235E+01 -.126E+01 0.161E+01 -.125E-04 0.980E-04 -.283E-04
-.165E+02 -.292E+02 -.244E+02 0.168E+02 0.301E+02 0.272E+02 -.254E+00 -.941E+00 -.280E+01 -.293E-04 0.105E-03 0.393E-04
-.666E+02 -.685E+02 -.758E+01 0.736E+02 0.731E+02 0.766E+01 -.692E+01 -.464E+01 -.121E+00 -.364E-03 -.122E-03 0.930E-05
-----------------------------------------------------------------------------------------------
-.186E+02 -.151E+02 -.288E+02 0.000E+00 -.284E-13 0.453E-13 0.186E+02 0.151E+02 0.288E+02 -.675E-03 0.439E-03 0.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60397 2.59771 4.80983 0.158586 0.020955 -0.093173
5.50465 4.79696 3.52650 0.001763 0.038392 -0.035513
3.22798 3.65632 6.87863 -0.019654 0.108848 0.076170
2.77412 6.26087 6.14593 -0.094077 0.034861 -0.057642
3.27330 2.46653 5.74991 -0.067744 -0.048441 -0.010442
5.92886 3.40019 4.27263 -0.041914 -0.023614 0.042297
2.54562 5.09918 7.29606 0.034431 -0.087218 0.067063
5.40931 6.43931 3.58909 0.027520 -0.020700 0.019120
3.34740 1.15960 6.45209 -0.004786 -0.009800 0.032718
2.07262 2.55251 4.87504 -0.037304 -0.002440 -0.012888
6.59753 2.53090 3.27707 0.012901 -0.032764 -0.040419
6.82071 3.71656 5.42298 0.001894 0.002398 0.042947
1.07699 4.92540 7.41011 -0.040145 -0.001672 -0.016356
3.18205 5.51811 8.57369 0.005314 -0.036149 0.046908
4.10897 6.87301 3.01704 -0.039042 0.019162 -0.026240
6.53568 7.04154 2.81825 -0.006263 -0.008836 0.015273
5.50169 6.90648 5.01257 0.007906 0.012095 -0.009437
3.58943 6.78401 6.18314 0.100615 0.034921 -0.040386
-----------------------------------------------------------------------------------
total drift: -0.003543 0.014336 -0.017145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4393811665 eV
energy without entropy= -90.4560379827 energy(sigma->0) = -90.44493344
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.005 4.221
2 1.234 2.976 0.005 4.214
3 1.237 2.972 0.005 4.213
4 1.245 2.947 0.011 4.203
5 0.671 0.961 0.312 1.944
6 0.670 0.959 0.310 1.940
7 0.675 0.964 0.300 1.939
8 0.687 0.977 0.205 1.868
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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): 160.271
User time (sec): 159.435
System time (sec): 0.836
Elapsed time (sec): 160.819
Maximum memory used (kb): 897960.
Average memory used (kb): N/A
Minor page faults: 161452
Major page faults: 0
Voluntary context switches: 5673