./iterations/neb0_image01_iter134_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 02:43:59
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 0.467 0.246 0.475- 6 1.64 5 1.64
2 0.554 0.476 0.362- 6 1.64 8 1.64
3 0.330 0.379 0.663- 5 1.64 7 1.65
4 0.268 0.644 0.624- 18 0.97 7 1.65
5 0.328 0.250 0.562- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.429- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.261 0.514 0.727- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.533 0.639 0.370- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.322 0.126 0.643- 5 1.49
10 0.212 0.260 0.468- 5 1.49
11 0.670 0.254 0.326- 6 1.49
12 0.683 0.360 0.549- 6 1.49
13 0.116 0.492 0.749- 7 1.49
14 0.335 0.542 0.853- 7 1.49
15 0.392 0.673 0.336- 8 1.49
16 0.626 0.705 0.274- 8 1.49
17 0.563 0.689 0.508- 8 1.50
18 0.352 0.691 0.613- 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)
0.467020220 0.246110500 0.474705660
0.554091420 0.475942350 0.361964790
0.329553370 0.379080020 0.663007990
0.267857670 0.643800330 0.624348610
0.327801490 0.250056330 0.561947490
0.598572520 0.333064420 0.429154060
0.260874380 0.514322540 0.726982510
0.533209270 0.638814260 0.369729820
0.321674890 0.125717940 0.643243450
0.212468730 0.259807200 0.468208000
0.669847410 0.253630970 0.325821110
0.683311090 0.360168980 0.548796450
0.115631390 0.491640070 0.748752940
0.335241270 0.542177890 0.852887290
0.392141600 0.672804050 0.335712730
0.626040680 0.705191440 0.274176780
0.562998770 0.688699560 0.508187450
0.351749910 0.691489100 0.613430840
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)
0.46702022 0.24611050 0.47470566
0.55409142 0.47594235 0.36196479
0.32955337 0.37908002 0.66300799
0.26785767 0.64380033 0.62434861
0.32780149 0.25005633 0.56194749
0.59857252 0.33306442 0.42915406
0.26087438 0.51432254 0.72698251
0.53320927 0.63881426 0.36972982
0.32167489 0.12571794 0.64324345
0.21246873 0.25980720 0.46820800
0.66984741 0.25363097 0.32582111
0.68331109 0.36016898 0.54879645
0.11563139 0.49164007 0.74875294
0.33524127 0.54217789 0.85288729
0.39214160 0.67280405 0.33571273
0.62604068 0.70519144 0.27417678
0.56299877 0.68869956 0.50818745
0.35174991 0.69148910 0.61343084
position of ions in cartesian coordinates (Angst):
4.67020220 2.46110500 4.74705660
5.54091420 4.75942350 3.61964790
3.29553370 3.79080020 6.63007990
2.67857670 6.43800330 6.24348610
3.27801490 2.50056330 5.61947490
5.98572520 3.33064420 4.29154060
2.60874380 5.14322540 7.26982510
5.33209270 6.38814260 3.69729820
3.21674890 1.25717940 6.43243450
2.12468730 2.59807200 4.68208000
6.69847410 2.53630970 3.25821110
6.83311090 3.60168980 5.48796450
1.15631390 4.91640070 7.48752940
3.35241270 5.42177890 8.52887290
3.92141600 6.72804050 3.35712730
6.26040680 7.05191440 2.74176780
5.62998770 6.88699560 5.08187450
3.51749910 6.91489100 6.13430840
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3661530E+03 (-0.1429807E+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 = 859.57355872
-Hartree energ DENC = -2654.11312662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86163639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00392451
eigenvalues EBANDS = -271.88993976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.15302221 eV
energy without entropy = 366.15694673 energy(sigma->0) = 366.15433038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628267E+03 (-0.3496639E+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 = 859.57355872
-Hartree energ DENC = -2654.11312662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86163639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00305910
eigenvalues EBANDS = -634.72359942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32634616 eV
energy without entropy = 3.32328706 energy(sigma->0) = 3.32532646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9902761E+02 (-0.9868454E+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 = 859.57355872
-Hartree energ DENC = -2654.11312662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86163639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02082003
eigenvalues EBANDS = -733.76897115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70126463 eV
energy without entropy = -95.72208466 energy(sigma->0) = -95.70820464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4512752E+01 (-0.4502681E+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 = 859.57355872
-Hartree energ DENC = -2654.11312662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86163639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02779041
eigenvalues EBANDS = -738.28869316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21401627 eV
energy without entropy = -100.24180668 energy(sigma->0) = -100.22327974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8996376E-01 (-0.8991632E-01)
number of electron 49.9999912 magnetization
augmentation part 2.6729426 magnetization
Broyden mixing:
rms(total) = 0.22220E+01 rms(broyden)= 0.22210E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2654.11312662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86163639
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02732904
eigenvalues EBANDS = -738.37819556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30398003 eV
energy without entropy = -100.33130908 energy(sigma->0) = -100.31308972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8622019E+01 (-0.3112912E+01)
number of electron 49.9999926 magnetization
augmentation part 2.1089960 magnetization
Broyden mixing:
rms(total) = 0.11664E+01 rms(broyden)= 0.11661E+01
rms(prec ) = 0.12989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2757.07013043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62717907
PAW double counting = 3105.04030233 -3043.45486365
entropy T*S EENTRO = 0.01966963
eigenvalues EBANDS = -632.05282771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68196085 eV
energy without entropy = -91.70163048 energy(sigma->0) = -91.68851739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8051252E+00 (-0.1826767E+00)
number of electron 49.9999928 magnetization
augmentation part 2.0228289 magnetization
Broyden mixing:
rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00
rms(prec ) = 0.58957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.1395 1.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2783.08800829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70774756
PAW double counting = 4725.03780607 -4663.56174299
entropy T*S EENTRO = 0.01785180
eigenvalues EBANDS = -607.19919969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87683564 eV
energy without entropy = -90.89468743 energy(sigma->0) = -90.88278623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3781841E+00 (-0.5558315E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0459394 magnetization
Broyden mixing:
rms(total) = 0.16721E+00 rms(broyden)= 0.16720E+00
rms(prec ) = 0.22699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2068 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2798.03788299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94905179
PAW double counting = 5442.79518444 -5381.32153305
entropy T*S EENTRO = 0.01707830
eigenvalues EBANDS = -593.10925999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49865158 eV
energy without entropy = -90.51572988 energy(sigma->0) = -90.50434435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8351186E-01 (-0.1356697E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0490395 magnetization
Broyden mixing:
rms(total) = 0.42489E-01 rms(broyden)= 0.42466E-01
rms(prec ) = 0.84014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.3760 1.1071 1.1071 1.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2813.98002064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97885880
PAW double counting = 5751.44885477 -5690.03153484
entropy T*S EENTRO = 0.01669092
eigenvalues EBANDS = -578.05669865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41513973 eV
energy without entropy = -90.43183064 energy(sigma->0) = -90.42070337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5000806E-02 (-0.4530863E-02)
number of electron 49.9999927 magnetization
augmentation part 2.0381614 magnetization
Broyden mixing:
rms(total) = 0.31453E-01 rms(broyden)= 0.31440E-01
rms(prec ) = 0.53265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
2.2938 2.2938 0.9134 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2822.65901084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34462203
PAW double counting = 5786.66007350 -5725.25690681
entropy T*S EENTRO = 0.01636448
eigenvalues EBANDS = -569.72399120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41013892 eV
energy without entropy = -90.42650340 energy(sigma->0) = -90.41559375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3940776E-02 (-0.6612394E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0404733 magnetization
Broyden mixing:
rms(total) = 0.13629E-01 rms(broyden)= 0.13627E-01
rms(prec ) = 0.31713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
2.6802 1.9378 1.0265 1.1881 1.2387 1.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2823.62927677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29445524
PAW double counting = 5734.04513659 -5672.60928760
entropy T*S EENTRO = 0.01620778
eigenvalues EBANDS = -568.74002485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41407970 eV
energy without entropy = -90.43028748 energy(sigma->0) = -90.41948229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3606367E-02 (-0.6920736E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0449873 magnetization
Broyden mixing:
rms(total) = 0.12943E-01 rms(broyden)= 0.12932E-01
rms(prec ) = 0.22831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
2.6583 2.5594 0.9510 1.1231 1.1231 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2825.98744015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36349785
PAW double counting = 5732.28210954 -5670.83313071
entropy T*S EENTRO = 0.01601897
eigenvalues EBANDS = -566.46745149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41768606 eV
energy without entropy = -90.43370503 energy(sigma->0) = -90.42302572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2580279E-02 (-0.1507478E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0435884 magnetization
Broyden mixing:
rms(total) = 0.74146E-02 rms(broyden)= 0.74134E-02
rms(prec ) = 0.14407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
3.3439 2.5386 2.0424 0.9285 1.0897 1.0897 1.0930 1.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2826.86686779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35292078
PAW double counting = 5714.55745443 -5653.10685931
entropy T*S EENTRO = 0.01601856
eigenvalues EBANDS = -565.58164293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42026634 eV
energy without entropy = -90.43628490 energy(sigma->0) = -90.42560586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2967467E-02 (-0.1355046E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0422279 magnetization
Broyden mixing:
rms(total) = 0.58831E-02 rms(broyden)= 0.58797E-02
rms(prec ) = 0.92248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
4.3964 2.4885 2.3538 1.1426 1.1426 1.0677 0.8978 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2828.27349303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38658754
PAW double counting = 5723.97223438 -5662.52225510
entropy T*S EENTRO = 0.01594419
eigenvalues EBANDS = -564.21096171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42323381 eV
energy without entropy = -90.43917800 energy(sigma->0) = -90.42854854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1977664E-02 (-0.3727125E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0411427 magnetization
Broyden mixing:
rms(total) = 0.46922E-02 rms(broyden)= 0.46909E-02
rms(prec ) = 0.68339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
5.1016 2.6430 2.3797 1.0756 1.0756 1.4081 1.0699 1.0699 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2828.80127497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40115041
PAW double counting = 5728.83748958 -5667.39049915
entropy T*S EENTRO = 0.01588657
eigenvalues EBANDS = -563.69667382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42521147 eV
energy without entropy = -90.44109804 energy(sigma->0) = -90.43050700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1366144E-02 (-0.7984618E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0431125 magnetization
Broyden mixing:
rms(total) = 0.34886E-02 rms(broyden)= 0.34841E-02
rms(prec ) = 0.48648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8793
5.9887 3.0316 2.5964 1.8212 1.0218 1.0218 1.1413 1.1413 1.0916 0.9512
0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2828.73392082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38692458
PAW double counting = 5723.33328940 -5661.88174514
entropy T*S EENTRO = 0.01586938
eigenvalues EBANDS = -563.75570494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42657762 eV
energy without entropy = -90.44244700 energy(sigma->0) = -90.43186741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7701863E-03 (-0.1443999E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0431398 magnetization
Broyden mixing:
rms(total) = 0.24183E-02 rms(broyden)= 0.24179E-02
rms(prec ) = 0.30619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
6.4977 3.0677 2.4522 2.1730 1.0252 1.0252 1.1367 1.1367 1.0089 1.0089
0.8730 1.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2828.78595219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38561025
PAW double counting = 5724.91234748 -5663.46100615
entropy T*S EENTRO = 0.01588523
eigenvalues EBANDS = -563.70294233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42734780 eV
energy without entropy = -90.44323303 energy(sigma->0) = -90.43264288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2194080E-03 (-0.6791496E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0429721 magnetization
Broyden mixing:
rms(total) = 0.11639E-02 rms(broyden)= 0.11631E-02
rms(prec ) = 0.15434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9413
6.8481 3.4255 2.5216 2.5216 1.6839 1.0436 1.0436 1.1562 1.1562 1.0353
1.0353 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2828.74145638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38273131
PAW double counting = 5724.88683590 -5663.43516465
entropy T*S EENTRO = 0.01587822
eigenvalues EBANDS = -563.74510154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42756721 eV
energy without entropy = -90.44344544 energy(sigma->0) = -90.43285995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1956978E-03 (-0.5139970E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0424495 magnetization
Broyden mixing:
rms(total) = 0.67537E-03 rms(broyden)= 0.67439E-03
rms(prec ) = 0.86906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
7.2671 4.0610 2.6546 2.2623 1.7059 1.0245 1.0245 1.1080 1.1080 1.0902
1.0902 0.9761 0.8465 0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2828.77440101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38512330
PAW double counting = 5727.22930653 -5665.77837344
entropy T*S EENTRO = 0.01586832
eigenvalues EBANDS = -563.71399652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42776291 eV
energy without entropy = -90.44363123 energy(sigma->0) = -90.43305235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1823571E-04 (-0.3991405E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0424447 magnetization
Broyden mixing:
rms(total) = 0.67359E-03 rms(broyden)= 0.67350E-03
rms(prec ) = 0.83048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9260
7.4420 4.0880 2.6018 2.1083 2.1083 1.0720 1.0720 1.1822 1.1822 1.1823
1.1823 0.9934 0.9031 0.9031 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2828.77333369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38506950
PAW double counting = 5727.11861246 -5665.66772467
entropy T*S EENTRO = 0.01587364
eigenvalues EBANDS = -563.71498829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42778115 eV
energy without entropy = -90.44365478 energy(sigma->0) = -90.43307236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3906455E-04 (-0.6800406E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0424929 magnetization
Broyden mixing:
rms(total) = 0.49757E-03 rms(broyden)= 0.49746E-03
rms(prec ) = 0.63356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9655
7.6591 4.5722 2.7429 2.7429 2.1524 1.4959 1.0333 1.0333 1.1060 1.1060
1.1129 1.1129 0.9222 0.9222 0.8927 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2828.76810888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38511263
PAW double counting = 5726.17523999 -5664.72443067
entropy T*S EENTRO = 0.01587890
eigenvalues EBANDS = -563.72022210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42782021 eV
energy without entropy = -90.44369911 energy(sigma->0) = -90.43311318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1349480E-04 (-0.4081193E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0425532 magnetization
Broyden mixing:
rms(total) = 0.24137E-03 rms(broyden)= 0.24124E-03
rms(prec ) = 0.30252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
7.7162 4.6755 2.7499 2.7499 2.1091 1.7049 1.0784 1.0784 1.0682 1.0682
1.1182 1.1182 0.9765 0.9765 0.8913 0.8913 0.7730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2828.75638765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38448446
PAW double counting = 5725.68214790 -5664.23120265
entropy T*S EENTRO = 0.01587429
eigenvalues EBANDS = -563.73145996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42783371 eV
energy without entropy = -90.44370799 energy(sigma->0) = -90.43312513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1881722E-05 (-0.3063533E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0425532 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.57355872
-Hartree energ DENC = -2828.75257070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38420018
PAW double counting = 5725.73048171 -5664.27945247
entropy T*S EENTRO = 0.01587066
eigenvalues EBANDS = -563.73507487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42783559 eV
energy without entropy = -90.44370624 energy(sigma->0) = -90.43312581
--------------------------------------------------------------------------------------------------------
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 -79.6634 2 -79.7298 3 -79.6769 4 -79.6155 5 -93.1146
6 -93.1129 7 -92.9847 8 -92.8648 9 -39.6545 10 -39.6476
11 -39.6566 12 -39.6324 13 -39.6285 14 -39.6009 15 -39.7630
16 -39.7941 17 -39.9032 18 -43.9124
E-fermi : -5.7956 XC(G=0): -2.6546 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2052 2.00000
2 -24.0069 2.00000
3 -23.6814 2.00000
4 -23.3422 2.00000
5 -14.0971 2.00000
6 -13.4457 2.00000
7 -12.6272 2.00000
8 -11.5971 2.00000
9 -10.5831 2.00000
10 -9.7603 2.00000
11 -9.4528 2.00000
12 -9.2909 2.00000
13 -9.0172 2.00000
14 -8.6100 2.00000
15 -8.4633 2.00000
16 -8.2141 2.00000
17 -7.9124 2.00000
18 -7.7265 2.00000
19 -7.1183 2.00000
20 -6.9270 2.00000
21 -6.7102 2.00000
22 -6.5623 2.00000
23 -6.3371 2.00087
24 -6.2095 2.01268
25 -5.9587 1.98782
26 -0.0007 0.00000
27 0.0298 0.00000
28 0.5460 0.00000
29 0.6399 0.00000
30 0.7223 0.00000
31 1.1186 0.00000
32 1.3736 0.00000
33 1.5004 0.00000
34 1.6332 0.00000
35 1.6707 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0075 2.00000
3 -23.6818 2.00000
4 -23.3427 2.00000
5 -14.0974 2.00000
6 -13.4460 2.00000
7 -12.6278 2.00000
8 -11.5975 2.00000
9 -10.5827 2.00000
10 -9.7601 2.00000
11 -9.4551 2.00000
12 -9.2915 2.00000
13 -9.0171 2.00000
14 -8.6105 2.00000
15 -8.4632 2.00000
16 -8.2139 2.00000
17 -7.9136 2.00000
18 -7.7270 2.00000
19 -7.1208 2.00000
20 -6.9287 2.00000
21 -6.7109 2.00000
22 -6.5632 2.00000
23 -6.3394 2.00082
24 -6.2048 2.01374
25 -5.9631 1.99810
26 0.0204 0.00000
27 0.1465 0.00000
28 0.5701 0.00000
29 0.6667 0.00000
30 0.7650 0.00000
31 0.9305 0.00000
32 1.2666 0.00000
33 1.4344 0.00000
34 1.6392 0.00000
35 1.6912 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0074 2.00000
3 -23.6818 2.00000
4 -23.3426 2.00000
5 -14.0970 2.00000
6 -13.4458 2.00000
7 -12.6290 2.00000
8 -11.5978 2.00000
9 -10.5807 2.00000
10 -9.7608 2.00000
11 -9.4532 2.00000
12 -9.2927 2.00000
13 -9.0169 2.00000
14 -8.6091 2.00000
15 -8.4673 2.00000
16 -8.2160 2.00000
17 -7.9160 2.00000
18 -7.7264 2.00000
19 -7.1173 2.00000
20 -6.9287 2.00000
21 -6.7126 2.00000
22 -6.5630 2.00000
23 -6.3339 2.00094
24 -6.2103 2.01251
25 -5.9533 1.97426
26 0.0230 0.00000
27 0.0374 0.00000
28 0.5005 0.00000
29 0.6640 0.00000
30 0.9449 0.00000
31 0.9782 0.00000
32 1.1068 0.00000
33 1.4554 0.00000
34 1.5597 0.00000
35 1.7098 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2058 2.00000
2 -24.0074 2.00000
3 -23.6818 2.00000
4 -23.3426 2.00000
5 -14.0975 2.00000
6 -13.4458 2.00000
7 -12.6277 2.00000
8 -11.5979 2.00000
9 -10.5829 2.00000
10 -9.7609 2.00000
11 -9.4542 2.00000
12 -9.2918 2.00000
13 -9.0163 2.00000
14 -8.6092 2.00000
15 -8.4638 2.00000
16 -8.2154 2.00000
17 -7.9135 2.00000
18 -7.7271 2.00000
19 -7.1198 2.00000
20 -6.9257 2.00000
21 -6.7109 2.00000
22 -6.5626 2.00000
23 -6.3394 2.00082
24 -6.2108 2.01240
25 -5.9597 1.99027
26 0.0191 0.00000
27 0.1579 0.00000
28 0.4692 0.00000
29 0.6905 0.00000
30 0.7713 0.00000
31 1.0061 0.00000
32 1.2081 0.00000
33 1.4143 0.00000
34 1.5793 0.00000
35 1.6943 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0074 2.00000
3 -23.6819 2.00000
4 -23.3425 2.00000
5 -14.0970 2.00000
6 -13.4458 2.00000
7 -12.6291 2.00000
8 -11.5975 2.00000
9 -10.5801 2.00000
10 -9.7602 2.00000
11 -9.4551 2.00000
12 -9.2929 2.00000
13 -9.0163 2.00000
14 -8.6090 2.00000
15 -8.4668 2.00000
16 -8.2152 2.00000
17 -7.9165 2.00000
18 -7.7263 2.00000
19 -7.1193 2.00000
20 -6.9294 2.00000
21 -6.7122 2.00000
22 -6.5633 2.00000
23 -6.3355 2.00091
24 -6.2047 2.01377
25 -5.9570 1.98381
26 0.0335 0.00000
27 0.1243 0.00000
28 0.5876 0.00000
29 0.7112 0.00000
30 0.8426 0.00000
31 1.0229 0.00000
32 1.1987 0.00000
33 1.2825 0.00000
34 1.5148 0.00000
35 1.5506 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0074 2.00000
3 -23.6818 2.00000
4 -23.3427 2.00000
5 -14.0971 2.00000
6 -13.4455 2.00000
7 -12.6292 2.00000
8 -11.5979 2.00000
9 -10.5803 2.00000
10 -9.7610 2.00000
11 -9.4541 2.00000
12 -9.2933 2.00000
13 -9.0156 2.00000
14 -8.6078 2.00000
15 -8.4674 2.00000
16 -8.2168 2.00000
17 -7.9164 2.00000
18 -7.7266 2.00000
19 -7.1179 2.00000
20 -6.9266 2.00000
21 -6.7125 2.00000
22 -6.5626 2.00000
23 -6.3354 2.00091
24 -6.2108 2.01241
25 -5.9531 1.97371
26 0.0663 0.00000
27 0.1090 0.00000
28 0.5043 0.00000
29 0.6986 0.00000
30 0.8226 0.00000
31 1.0227 0.00000
32 1.1355 0.00000
33 1.3197 0.00000
34 1.4775 0.00000
35 1.7410 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2056 2.00000
2 -24.0074 2.00000
3 -23.6817 2.00000
4 -23.3427 2.00000
5 -14.0974 2.00000
6 -13.4458 2.00000
7 -12.6279 2.00000
8 -11.5976 2.00000
9 -10.5821 2.00000
10 -9.7603 2.00000
11 -9.4559 2.00000
12 -9.2921 2.00000
13 -9.0158 2.00000
14 -8.6090 2.00000
15 -8.4634 2.00000
16 -8.2146 2.00000
17 -7.9141 2.00000
18 -7.7271 2.00000
19 -7.1216 2.00000
20 -6.9266 2.00000
21 -6.7105 2.00000
22 -6.5630 2.00000
23 -6.3410 2.00079
24 -6.2052 2.01365
25 -5.9631 1.99808
26 0.0314 0.00000
27 0.2458 0.00000
28 0.6071 0.00000
29 0.6721 0.00000
30 0.8205 0.00000
31 0.9765 0.00000
32 1.1970 0.00000
33 1.2768 0.00000
34 1.4221 0.00000
35 1.5660 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2053 2.00000
2 -24.0070 2.00000
3 -23.6814 2.00000
4 -23.3423 2.00000
5 -14.0969 2.00000
6 -13.4453 2.00000
7 -12.6290 2.00000
8 -11.5973 2.00000
9 -10.5794 2.00000
10 -9.7601 2.00000
11 -9.4557 2.00000
12 -9.2931 2.00000
13 -9.0146 2.00000
14 -8.6071 2.00000
15 -8.4665 2.00000
16 -8.2156 2.00000
17 -7.9166 2.00000
18 -7.7260 2.00000
19 -7.1194 2.00000
20 -6.9268 2.00000
21 -6.7116 2.00000
22 -6.5627 2.00000
23 -6.3364 2.00089
24 -6.2046 2.01378
25 -5.9563 1.98205
26 0.0747 0.00000
27 0.1848 0.00000
28 0.5811 0.00000
29 0.6506 0.00000
30 0.9403 0.00000
31 1.0974 0.00000
32 1.1571 0.00000
33 1.2975 0.00000
34 1.4711 0.00000
35 1.5519 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
13.675 -16.756 -0.043 -0.020 0.004 0.054 0.025 -0.005
-16.756 20.560 0.055 0.025 -0.005 -0.069 -0.032 0.006
-0.043 0.055 -10.243 0.013 -0.037 12.652 -0.017 0.049
-0.020 0.025 0.013 -10.247 0.062 -0.017 12.657 -0.082
0.004 -0.005 -0.037 0.062 -10.341 0.049 -0.082 12.783
0.054 -0.069 12.652 -0.017 0.049 -15.546 0.023 -0.067
0.025 -0.032 -0.017 12.657 -0.082 0.023 -15.553 0.111
-0.005 0.006 0.049 -0.082 12.783 -0.067 0.111 -15.722
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.151 0.068 -0.011 0.061 0.028 -0.005
0.574 0.140 0.140 0.064 -0.012 0.028 0.013 -0.002
0.151 0.140 2.269 -0.024 0.074 0.280 -0.017 0.051
0.068 0.064 -0.024 2.290 -0.123 -0.017 0.287 -0.085
-0.011 -0.012 0.074 -0.123 2.463 0.051 -0.085 0.413
0.061 0.028 0.280 -0.017 0.051 0.039 -0.005 0.014
0.028 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.005 -0.002 0.051 -0.085 0.413 0.014 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 5.68056 947.83002 -93.93905 -58.09683 -41.90006 -591.11779
Hartree 734.06222 1378.61711 716.08999 -58.00745 -20.31259 -425.15451
E(xc) -204.12472 -203.51209 -204.44144 0.06125 -0.03708 -0.33271
Local -1314.75147 -2881.08644 -1218.29069 123.47153 59.11326 1002.61669
n-local 17.07318 16.43082 15.95487 0.47915 -0.59895 -0.21138
augment 6.92870 6.57625 8.26926 -0.57423 0.25171 0.54297
Kinetic 744.51339 724.58459 765.83755 -7.26008 3.48809 13.52935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0850868 -3.0266905 -2.9864573 0.0733377 0.0043816 -0.1273780
in kB -4.9428561 -4.8492949 -4.7848342 0.1175001 0.0070201 -0.2040822
external PRESSURE = -4.8589951 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.179E+03 0.592E+02 0.322E+02 -.197E+03 -.673E+02 -.152E+01 0.177E+02 0.815E+01 -.240E-03 -.204E-03 0.366E-03
-.577E+02 -.408E+02 0.137E+03 0.532E+02 0.361E+02 -.152E+03 0.450E+01 0.460E+01 0.152E+02 0.297E-03 0.197E-03 -.165E-03
0.132E+02 0.487E+02 -.126E+03 0.374E+00 -.494E+02 0.133E+03 -.136E+02 0.779E+00 -.794E+01 -.437E-03 -.317E-03 0.560E-04
0.109E+03 -.159E+03 0.213E+02 -.143E+03 0.165E+03 -.368E+02 0.339E+02 -.585E+01 0.156E+02 -.764E-03 0.622E-03 0.206E-03
0.114E+03 0.133E+03 -.254E+00 -.117E+03 -.135E+03 0.682E-01 0.282E+01 0.211E+01 0.156E+00 -.514E-03 -.394E-03 0.283E-03
-.161E+03 0.644E+02 0.178E+02 0.164E+03 -.654E+02 -.171E+02 -.351E+01 0.996E+00 -.722E+00 0.681E-03 -.725E-03 0.365E-03
0.802E+02 -.257E+02 -.146E+03 -.817E+02 0.271E+02 0.149E+03 0.149E+01 -.131E+01 -.291E+01 -.288E-03 0.718E-03 -.602E-04
-.196E+02 -.144E+03 0.422E+02 0.191E+02 0.148E+03 -.424E+02 0.531E+00 -.327E+01 0.144E+00 -.156E-03 0.121E-02 0.918E-05
0.110E+02 0.431E+02 -.248E+02 -.111E+02 -.458E+02 0.265E+02 0.130E+00 0.266E+01 -.175E+01 -.621E-04 -.593E-04 0.308E-04
0.441E+02 0.127E+02 0.283E+02 -.465E+02 -.125E+02 -.303E+02 0.244E+01 -.203E+00 0.200E+01 -.263E-04 -.445E-04 0.860E-04
-.331E+02 0.281E+02 0.323E+02 0.346E+02 -.298E+02 -.345E+02 -.153E+01 0.172E+01 0.224E+01 0.610E-04 -.847E-04 -.295E-04
-.418E+02 0.689E+00 -.315E+02 0.436E+02 -.128E+00 0.340E+02 -.178E+01 -.562E+00 -.253E+01 0.726E-04 -.246E-04 0.688E-04
0.479E+02 0.288E+01 -.201E+02 -.510E+02 -.335E+01 0.206E+02 0.313E+01 0.466E+00 -.469E+00 -.320E-05 0.368E-04 0.177E-04
-.121E+02 -.117E+02 -.465E+02 0.137E+02 0.123E+02 0.492E+02 -.157E+01 -.582E+00 -.268E+01 -.293E-04 0.558E-04 0.313E-04
0.298E+02 -.233E+02 0.229E+02 -.328E+02 0.240E+02 -.237E+02 0.298E+01 -.706E+00 0.714E+00 0.200E-04 0.858E-04 0.397E-05
-.253E+02 -.269E+02 0.276E+02 0.273E+02 0.283E+02 -.297E+02 -.196E+01 -.140E+01 0.202E+01 -.263E-04 0.785E-04 -.191E-04
-.203E+02 -.288E+02 -.246E+02 0.209E+02 0.298E+02 0.273E+02 -.670E+00 -.100E+01 -.273E+01 -.326E-04 0.867E-04 0.178E-04
-.669E+02 -.646E+02 0.461E+01 0.739E+02 0.688E+02 -.568E+01 -.702E+01 -.424E+01 0.109E+01 -.429E-03 -.129E-03 0.888E-04
-----------------------------------------------------------------------------------------------
-.187E+02 -.119E+02 -.255E+02 0.000E+00 -.853E-13 -.977E-13 0.187E+02 0.119E+02 0.255E+02 -.188E-02 0.111E-02 0.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67020 2.46111 4.74706 -0.046443 -0.010150 0.002662
5.54091 4.75942 3.61965 0.005803 -0.015378 -0.024153
3.29553 3.79080 6.63008 -0.021571 0.051141 0.047152
2.67858 6.43800 6.24349 -0.029749 -0.030472 0.025254
3.27801 2.50056 5.61947 0.036665 -0.019526 -0.029015
5.98573 3.33064 4.29154 -0.000534 0.011005 -0.005371
2.60874 5.14323 7.26983 0.009565 0.044161 -0.022680
5.33209 6.38814 3.69730 -0.011160 0.012445 -0.014740
3.21675 1.25718 6.43243 0.003508 -0.010266 -0.005508
2.12469 2.59807 4.68208 -0.003603 0.001448 -0.004469
6.69847 2.53631 3.25821 -0.005443 0.011567 0.023317
6.83311 3.60169 5.48796 0.014611 -0.001746 -0.008082
1.15631 4.91640 7.48753 0.014140 -0.007896 -0.000734
3.35241 5.42178 8.52887 -0.007515 0.002743 0.015710
3.92142 6.72804 3.35713 0.020725 -0.011334 -0.010265
6.26041 7.05191 2.74177 0.026924 0.015772 -0.010982
5.62999 6.88700 5.08187 -0.025710 -0.009612 -0.000512
3.51750 6.91489 6.13431 0.019788 -0.033903 0.022416
-----------------------------------------------------------------------------------
total drift: 0.003933 0.010074 -0.001054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4278355875 eV
energy without entropy= -90.4437062431 energy(sigma->0) = -90.43312581
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.232 2.979 0.005 4.216
3 1.235 2.978 0.004 4.217
4 1.245 2.945 0.010 4.200
5 0.671 0.958 0.308 1.936
6 0.671 0.957 0.308 1.936
7 0.674 0.960 0.300 1.934
8 0.686 0.978 0.206 1.870
9 0.152 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 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.931
User time (sec): 161.027
System time (sec): 0.904
Elapsed time (sec): 162.114
Maximum memory used (kb): 894488.
Average memory used (kb): N/A
Minor page faults: 133134
Major page faults: 0
Voluntary context switches: 2636