iterations/neb0_image05_iter61_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:19:22
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 0.469 0.222 0.482- 5 1.65 6 1.66
2 0.526 0.476 0.413- 6 1.64 8 1.68
3 0.331 0.363 0.670- 7 1.62 5 1.65
4 0.348 0.600 0.555- 18 1.05 7 1.68 8 2.03
5 0.332 0.230 0.573- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.590 0.328 0.442- 11 1.49 12 1.50 2 1.64 1 1.66
7 0.287 0.518 0.688- 13 1.47 14 1.47 3 1.62 4 1.68
8 0.504 0.641 0.431- 16 1.48 17 1.49 15 1.64 2 1.68 4 2.03
9 0.330 0.113 0.665- 5 1.49
10 0.213 0.233 0.480- 5 1.50
11 0.654 0.271 0.321- 6 1.49
12 0.689 0.340 0.555- 6 1.50
13 0.142 0.537 0.685- 7 1.47
14 0.345 0.569 0.813- 7 1.47
15 0.394 0.762 0.424- 8 1.64
16 0.531 0.681 0.291- 8 1.48
17 0.599 0.695 0.533- 8 1.49
18 0.328 0.693 0.509- 4 1.05
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)
0.468918630 0.222196320 0.482176490
0.525689190 0.476014650 0.412624020
0.331260290 0.363024220 0.669977610
0.347642930 0.600499710 0.555355550
0.331667840 0.229616840 0.572601690
0.589864920 0.328279640 0.442491570
0.287230560 0.518123830 0.688333940
0.503616980 0.641379490 0.431472740
0.329637560 0.112792250 0.664708760
0.213008400 0.232742380 0.480496420
0.654318170 0.270740720 0.320874810
0.689123280 0.340203480 0.554653770
0.141878000 0.536691080 0.685182790
0.345068360 0.569463320 0.813024380
0.393551910 0.762072330 0.423731730
0.531175560 0.680762650 0.291219410
0.598523450 0.695116770 0.532946900
0.327910050 0.692798270 0.509185420
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)
0.46891863 0.22219632 0.48217649
0.52568919 0.47601465 0.41262402
0.33126029 0.36302422 0.66997761
0.34764293 0.60049971 0.55535555
0.33166784 0.22961684 0.57260169
0.58986492 0.32827964 0.44249157
0.28723056 0.51812383 0.68833394
0.50361698 0.64137949 0.43147274
0.32963756 0.11279225 0.66470876
0.21300840 0.23274238 0.48049642
0.65431817 0.27074072 0.32087481
0.68912328 0.34020348 0.55465377
0.14187800 0.53669108 0.68518279
0.34506836 0.56946332 0.81302438
0.39355191 0.76207233 0.42373173
0.53117556 0.68076265 0.29121941
0.59852345 0.69511677 0.53294690
0.32791005 0.69279827 0.50918542
position of ions in cartesian coordinates (Angst):
4.68918630 2.22196320 4.82176490
5.25689190 4.76014650 4.12624020
3.31260290 3.63024220 6.69977610
3.47642930 6.00499710 5.55355550
3.31667840 2.29616840 5.72601690
5.89864920 3.28279640 4.42491570
2.87230560 5.18123830 6.88333940
5.03616980 6.41379490 4.31472740
3.29637560 1.12792250 6.64708760
2.13008400 2.32742380 4.80496420
6.54318170 2.70740720 3.20874810
6.89123280 3.40203480 5.54653770
1.41878000 5.36691080 6.85182790
3.45068360 5.69463320 8.13024380
3.93551910 7.62072330 4.23731730
5.31175560 6.80762650 2.91219410
5.98523450 6.95116770 5.32946900
3.27910050 6.92798270 5.09185420
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4053 (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) : 0.3731745E+03 (-0.1430916E+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 = 1138.78155531
-Hartree energ DENC = -2931.41306326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67900324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01212485
eigenvalues EBANDS = -267.60998552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.17445261 eV
energy without entropy = 373.16232777 energy(sigma->0) = 373.17041100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3686580E+03 (-0.3564813E+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 = 1138.78155531
-Hartree energ DENC = -2931.41306326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67900324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00418244
eigenvalues EBANDS = -636.26008859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.51640713 eV
energy without entropy = 4.51222470 energy(sigma->0) = 4.51501299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9823946E+02 (-0.9788204E+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 = 1138.78155531
-Hartree energ DENC = -2931.41306326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67900324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178022
eigenvalues EBANDS = -734.50715102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.72305752 eV
energy without entropy = -93.73483774 energy(sigma->0) = -93.72698426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4769890E+01 (-0.4755968E+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 = 1138.78155531
-Hartree energ DENC = -2931.41306326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67900324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159871
eigenvalues EBANDS = -739.27685963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.49294764 eV
energy without entropy = -98.50454635 energy(sigma->0) = -98.49681388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1027055E+00 (-0.1026629E+00)
number of electron 50.0000043 magnetization
augmentation part 2.6607474 magnetization
Broyden mixing:
rms(total) = 0.21852E+01 rms(broyden)= 0.21843E+01
rms(prec ) = 0.26829E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -2931.41306326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67900324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159827
eigenvalues EBANDS = -739.37956470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.59565315 eV
energy without entropy = -98.60725142 energy(sigma->0) = -98.59951924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8228740E+01 (-0.2872842E+01)
number of electron 50.0000038 magnetization
augmentation part 2.1101086 magnetization
Broyden mixing:
rms(total) = 0.11233E+01 rms(broyden)= 0.11229E+01
rms(prec ) = 0.12600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3030.38018857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16474629
PAW double counting = 3069.22632696 -3007.55646838
entropy T*S EENTRO = 0.01167345
eigenvalues EBANDS = -637.24970954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36691328 eV
energy without entropy = -90.37858674 energy(sigma->0) = -90.37080443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8453832E+00 (-0.1753624E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0247442 magnetization
Broyden mixing:
rms(total) = 0.46672E+00 rms(broyden)= 0.46665E+00
rms(prec ) = 0.57377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1296 1.4267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3056.08411467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21688724
PAW double counting = 4626.17296378 -4564.60855708
entropy T*S EENTRO = 0.01161974
eigenvalues EBANDS = -612.64703564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52153012 eV
energy without entropy = -89.53314986 energy(sigma->0) = -89.52540337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3796507E+00 (-0.6026042E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0468482 magnetization
Broyden mixing:
rms(total) = 0.15486E+00 rms(broyden)= 0.15484E+00
rms(prec ) = 0.21826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
2.1655 1.0982 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3071.20251532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43909730
PAW double counting = 5315.70539859 -5254.13804178
entropy T*S EENTRO = 0.01161352
eigenvalues EBANDS = -598.37413827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14187945 eV
energy without entropy = -89.15349298 energy(sigma->0) = -89.14575063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8464310E-01 (-0.1234724E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0491267 magnetization
Broyden mixing:
rms(total) = 0.43120E-01 rms(broyden)= 0.43098E-01
rms(prec ) = 0.90272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
2.3570 1.1114 1.1114 1.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3086.74024256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39060883
PAW double counting = 5589.72856109 -5528.21076312
entropy T*S EENTRO = 0.01161507
eigenvalues EBANDS = -583.65372218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05723635 eV
energy without entropy = -89.06885142 energy(sigma->0) = -89.06110804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1106081E-01 (-0.4411281E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0379258 magnetization
Broyden mixing:
rms(total) = 0.32107E-01 rms(broyden)= 0.32093E-01
rms(prec ) = 0.58699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5873
2.3813 2.3813 0.9201 1.1270 1.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3095.66033581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75537037
PAW double counting = 5631.04298731 -5569.54010324
entropy T*S EENTRO = 0.01161590
eigenvalues EBANDS = -575.07241659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04617555 eV
energy without entropy = -89.05779145 energy(sigma->0) = -89.05004751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2332480E-02 (-0.9725964E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0429727 magnetization
Broyden mixing:
rms(total) = 0.12221E-01 rms(broyden)= 0.12216E-01
rms(prec ) = 0.32124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
2.7008 2.2062 0.9732 1.1591 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3097.81418325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71992611
PAW double counting = 5563.77621778 -5502.23247930
entropy T*S EENTRO = 0.01161583
eigenvalues EBANDS = -572.92631171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04850803 eV
energy without entropy = -89.06012386 energy(sigma->0) = -89.05237997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2285120E-02 (-0.2564613E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0431993 magnetization
Broyden mixing:
rms(total) = 0.10309E-01 rms(broyden)= 0.10308E-01
rms(prec ) = 0.22356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6385
2.9916 2.6330 1.4805 0.9466 1.1744 1.1216 1.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3100.37802292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80026973
PAW double counting = 5569.11497230 -5507.56624482
entropy T*S EENTRO = 0.01161586
eigenvalues EBANDS = -570.45008980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05079315 eV
energy without entropy = -89.06240900 energy(sigma->0) = -89.05466510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.5295972E-02 (-0.1668040E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0432564 magnetization
Broyden mixing:
rms(total) = 0.66935E-02 rms(broyden)= 0.66919E-02
rms(prec ) = 0.12246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
3.7213 2.3621 2.3621 0.9305 1.1111 1.1111 1.0689 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3102.03566041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80170446
PAW double counting = 5556.47233848 -5494.91511927
entropy T*S EENTRO = 0.01161560
eigenvalues EBANDS = -568.80767448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05608912 eV
energy without entropy = -89.06770472 energy(sigma->0) = -89.05996099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.2742982E-02 (-0.6948853E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0419405 magnetization
Broyden mixing:
rms(total) = 0.35837E-02 rms(broyden)= 0.35821E-02
rms(prec ) = 0.71452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
4.6796 2.5671 2.2954 0.9035 1.0565 1.1827 1.1827 1.1203 1.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3103.08931536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83449079
PAW double counting = 5568.69255972 -5507.13831743
entropy T*S EENTRO = 0.01161584
eigenvalues EBANDS = -567.78657216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05883210 eV
energy without entropy = -89.07044794 energy(sigma->0) = -89.06270405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2801554E-02 (-0.4904709E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0418020 magnetization
Broyden mixing:
rms(total) = 0.27868E-02 rms(broyden)= 0.27853E-02
rms(prec ) = 0.45743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
5.7231 2.7072 2.2060 1.6596 0.9421 0.9490 1.1349 1.1349 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3103.28779552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82398667
PAW double counting = 5564.58678712 -5503.03296867
entropy T*S EENTRO = 0.01161599
eigenvalues EBANDS = -567.57996575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06163365 eV
energy without entropy = -89.07324965 energy(sigma->0) = -89.06550565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1103880E-02 (-0.9452473E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0421371 magnetization
Broyden mixing:
rms(total) = 0.12428E-02 rms(broyden)= 0.12425E-02
rms(prec ) = 0.25156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
6.3439 3.0229 2.6503 1.9674 1.1365 1.1365 1.3274 1.1406 1.1406 0.9327
0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3103.26319788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81818144
PAW double counting = 5565.71231315 -5504.15788581
entropy T*S EENTRO = 0.01161587
eigenvalues EBANDS = -567.60047080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06273753 eV
energy without entropy = -89.07435340 energy(sigma->0) = -89.06660949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1105534E-02 (-0.1830213E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0423280 magnetization
Broyden mixing:
rms(total) = 0.16198E-02 rms(broyden)= 0.16190E-02
rms(prec ) = 0.21707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9687
6.8497 3.3883 2.5823 2.0343 1.5344 1.0921 1.0921 1.1417 1.1417 0.9331
0.9331 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3103.29178168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81608243
PAW double counting = 5566.88040384 -5505.32617092
entropy T*S EENTRO = 0.01161581
eigenvalues EBANDS = -567.57069906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06384307 eV
energy without entropy = -89.07545888 energy(sigma->0) = -89.06771501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1744802E-03 (-0.3080324E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0422716 magnetization
Broyden mixing:
rms(total) = 0.84083E-03 rms(broyden)= 0.84031E-03
rms(prec ) = 0.11492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
7.0686 3.5877 2.5902 2.1279 1.3160 1.1242 1.1242 0.9131 0.9131 1.0596
1.0596 1.0518 1.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3103.27500308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81518928
PAW double counting = 5565.97610578 -5504.42192955
entropy T*S EENTRO = 0.01161589
eigenvalues EBANDS = -567.58670237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06401755 eV
energy without entropy = -89.07563344 energy(sigma->0) = -89.06788951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.8182509E-04 (-0.2385224E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0422779 magnetization
Broyden mixing:
rms(total) = 0.56269E-03 rms(broyden)= 0.56217E-03
rms(prec ) = 0.78464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
7.1563 3.7840 2.4303 2.4303 1.5144 1.0870 1.0870 1.1965 1.1965 1.1424
1.1424 0.9219 0.9219 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3103.25908004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81427712
PAW double counting = 5565.86727467 -5504.31292048
entropy T*S EENTRO = 0.01161589
eigenvalues EBANDS = -567.60197303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06409937 eV
energy without entropy = -89.07571526 energy(sigma->0) = -89.06797134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.1072474E-03 (-0.1530022E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0422182 magnetization
Broyden mixing:
rms(total) = 0.48878E-03 rms(broyden)= 0.48855E-03
rms(prec ) = 0.64429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
7.5415 4.2038 2.7514 2.7068 1.9198 1.3258 1.0932 1.0932 1.1455 1.1455
0.9362 0.9362 0.9139 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3103.25019507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81420497
PAW double counting = 5565.70360549 -5504.14932317
entropy T*S EENTRO = 0.01161588
eigenvalues EBANDS = -567.61082122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06420662 eV
energy without entropy = -89.07582250 energy(sigma->0) = -89.06807858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3320342E-04 (-0.3900434E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0421704 magnetization
Broyden mixing:
rms(total) = 0.34049E-03 rms(broyden)= 0.34046E-03
rms(prec ) = 0.43685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9982
7.8127 4.6747 2.6906 2.6906 2.0142 1.5996 1.0933 1.0933 1.1667 1.1667
1.1292 1.1292 0.9577 0.9577 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3103.25438623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81470118
PAW double counting = 5565.83660161 -5504.28240126
entropy T*S EENTRO = 0.01161588
eigenvalues EBANDS = -567.60707751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06423982 eV
energy without entropy = -89.07585570 energy(sigma->0) = -89.06811178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1056436E-04 (-0.4688728E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0421621 magnetization
Broyden mixing:
rms(total) = 0.21747E-03 rms(broyden)= 0.21721E-03
rms(prec ) = 0.27975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9172
7.8342 4.7296 2.6746 2.6746 1.8778 1.7255 1.0516 1.0516 1.1199 1.1199
1.1137 1.1137 0.9582 0.9582 0.9018 0.9018 0.7861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3103.25515271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81467707
PAW double counting = 5565.74534230 -5504.19114074
entropy T*S EENTRO = 0.01161588
eigenvalues EBANDS = -567.60629869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06425039 eV
energy without entropy = -89.07586626 energy(sigma->0) = -89.06812235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1625394E-05 (-0.1088352E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0421621 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.78155531
-Hartree energ DENC = -3103.25344021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81454876
PAW double counting = 5565.71326291 -5504.15902411
entropy T*S EENTRO = 0.01161587
eigenvalues EBANDS = -567.60792174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06425201 eV
energy without entropy = -89.07586788 energy(sigma->0) = -89.06812397
--------------------------------------------------------------------------------------------------------
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 -79.5641 2 -79.2375 3 -79.9924 4 -80.4982 5 -93.2182
6 -92.9505 7 -93.4864 8 -92.9928 9 -39.6896 10 -39.7054
11 -39.4632 12 -39.4410 13 -40.1322 14 -40.1128 15 -39.1004
16 -38.9102 17 -39.5548 18 -43.4225
E-fermi : -5.0676 XC(G=0): -2.5869 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8388 2.00000
2 -24.1315 2.00000
3 -23.6623 2.00000
4 -23.0602 2.00000
5 -14.7427 2.00000
6 -13.4037 2.00000
7 -13.1611 2.00000
8 -11.6111 2.00000
9 -10.6221 2.00000
10 -10.2218 2.00000
11 -9.5987 2.00000
12 -9.3097 2.00000
13 -9.2276 2.00000
14 -8.9009 2.00000
15 -8.3759 2.00000
16 -8.3043 2.00000
17 -8.1738 2.00000
18 -7.5038 2.00000
19 -7.3494 2.00000
20 -7.0088 2.00000
21 -6.8225 2.00000
22 -6.4567 2.00000
23 -6.2468 2.00000
24 -5.8252 2.00000
25 -5.2315 1.98962
26 -0.0520 -0.00000
27 0.1020 -0.00000
28 0.2513 -0.00000
29 0.6491 0.00000
30 0.9076 0.00000
31 1.0643 0.00000
32 1.3235 0.00000
33 1.5555 0.00000
34 1.6164 0.00000
35 1.6462 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8393 2.00000
2 -24.1319 2.00000
3 -23.6628 2.00000
4 -23.0607 2.00000
5 -14.7429 2.00000
6 -13.4042 2.00000
7 -13.1613 2.00000
8 -11.6118 2.00000
9 -10.6213 2.00000
10 -10.2226 2.00000
11 -9.5993 2.00000
12 -9.3100 2.00000
13 -9.2290 2.00000
14 -8.9003 2.00000
15 -8.3760 2.00000
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17 -8.1749 2.00000
18 -7.5045 2.00000
19 -7.3504 2.00000
20 -7.0102 2.00000
21 -6.8239 2.00000
22 -6.4580 2.00000
23 -6.2464 2.00000
24 -5.8274 2.00000
25 -5.2325 1.99210
26 0.0310 -0.00000
27 0.2237 -0.00000
28 0.2746 0.00000
29 0.6088 0.00000
30 0.7145 0.00000
31 1.0249 0.00000
32 1.1614 0.00000
33 1.4861 0.00000
34 1.5336 0.00000
35 1.7107 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8393 2.00000
2 -24.1320 2.00000
3 -23.6628 2.00000
4 -23.0608 2.00000
5 -14.7422 2.00000
6 -13.4059 2.00000
7 -13.1614 2.00000
8 -11.6102 2.00000
9 -10.6186 2.00000
10 -10.2216 2.00000
11 -9.6002 2.00000
12 -9.3241 2.00000
13 -9.2264 2.00000
14 -8.8993 2.00000
15 -8.3759 2.00000
16 -8.3058 2.00000
17 -8.1714 2.00000
18 -7.5023 2.00000
19 -7.3475 2.00000
20 -7.0077 2.00000
21 -6.8161 2.00000
22 -6.4564 2.00000
23 -6.2456 2.00000
24 -5.8338 2.00000
25 -5.2406 2.00968
26 -0.0359 -0.00000
27 0.1489 -0.00000
28 0.3023 0.00000
29 0.6569 0.00000
30 0.8933 0.00000
31 1.0836 0.00000
32 1.2401 0.00000
33 1.4295 0.00000
34 1.5601 0.00000
35 1.6389 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8392 2.00000
2 -24.1320 2.00000
3 -23.6627 2.00000
4 -23.0607 2.00000
5 -14.7430 2.00000
6 -13.4041 2.00000
7 -13.1613 2.00000
8 -11.6117 2.00000
9 -10.6219 2.00000
10 -10.2223 2.00000
11 -9.5992 2.00000
12 -9.3102 2.00000
13 -9.2290 2.00000
14 -8.9013 2.00000
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16 -8.3052 2.00000
17 -8.1745 2.00000
18 -7.5047 2.00000
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20 -7.0079 2.00000
21 -6.8235 2.00000
22 -6.4590 2.00000
23 -6.2475 2.00000
24 -5.8259 2.00000
25 -5.2317 1.99024
26 0.0128 -0.00000
27 0.1465 -0.00000
28 0.2694 0.00000
29 0.5860 0.00000
30 0.7973 0.00000
31 1.0904 0.00000
32 1.2818 0.00000
33 1.4330 0.00000
34 1.5869 0.00000
35 1.6807 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8392 2.00000
2 -24.1320 2.00000
3 -23.6627 2.00000
4 -23.0607 2.00000
5 -14.7422 2.00000
6 -13.4060 2.00000
7 -13.1614 2.00000
8 -11.6102 2.00000
9 -10.6174 2.00000
10 -10.2218 2.00000
11 -9.6003 2.00000
12 -9.3239 2.00000
13 -9.2273 2.00000
14 -8.8981 2.00000
15 -8.3755 2.00000
16 -8.3061 2.00000
17 -8.1722 2.00000
18 -7.5019 2.00000
19 -7.3473 2.00000
20 -7.0085 2.00000
21 -6.8166 2.00000
22 -6.4568 2.00000
23 -6.2445 2.00000
24 -5.8354 2.00000
25 -5.2407 2.00989
26 0.0664 -0.00000
27 0.1964 -0.00000
28 0.3645 0.00000
29 0.6235 0.00000
30 0.8091 0.00000
31 1.0364 0.00000
32 1.2049 0.00000
33 1.3814 0.00000
34 1.4345 0.00000
35 1.5271 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8392 2.00000
2 -24.1320 2.00000
3 -23.6628 2.00000
4 -23.0607 2.00000
5 -14.7423 2.00000
6 -13.4059 2.00000
7 -13.1614 2.00000
8 -11.6102 2.00000
9 -10.6181 2.00000
10 -10.2215 2.00000
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13 -9.2274 2.00000
14 -8.8993 2.00000
15 -8.3748 2.00000
16 -8.3062 2.00000
17 -8.1715 2.00000
18 -7.5024 2.00000
19 -7.3476 2.00000
20 -7.0060 2.00000
21 -6.8163 2.00000
22 -6.4580 2.00000
23 -6.2455 2.00000
24 -5.8338 2.00000
25 -5.2401 2.00864
26 -0.0065 -0.00000
27 0.1165 -0.00000
28 0.4218 0.00000
29 0.6768 0.00000
30 0.9304 0.00000
31 1.0506 0.00000
32 1.2104 0.00000
33 1.3234 0.00000
34 1.4557 0.00000
35 1.6027 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8393 2.00000
2 -24.1319 2.00000
3 -23.6628 2.00000
4 -23.0607 2.00000
5 -14.7430 2.00000
6 -13.4042 2.00000
7 -13.1613 2.00000
8 -11.6119 2.00000
9 -10.6208 2.00000
10 -10.2225 2.00000
11 -9.5994 2.00000
12 -9.3101 2.00000
13 -9.2299 2.00000
14 -8.9002 2.00000
15 -8.3750 2.00000
16 -8.3054 2.00000
17 -8.1751 2.00000
18 -7.5044 2.00000
19 -7.3508 2.00000
20 -7.0087 2.00000
21 -6.8239 2.00000
22 -6.4595 2.00000
23 -6.2462 2.00000
24 -5.8274 2.00000
25 -5.2321 1.99120
26 -0.0028 -0.00000
27 0.2852 0.00000
28 0.3625 0.00000
29 0.6176 0.00000
30 0.7877 0.00000
31 0.9370 0.00000
32 1.2288 0.00000
33 1.3541 0.00000
34 1.5560 0.00000
35 1.6324 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8388 2.00000
2 -24.1316 2.00000
3 -23.6624 2.00000
4 -23.0603 2.00000
5 -14.7421 2.00000
6 -13.4057 2.00000
7 -13.1611 2.00000
8 -11.6099 2.00000
9 -10.6168 2.00000
10 -10.2215 2.00000
11 -9.6000 2.00000
12 -9.3237 2.00000
13 -9.2280 2.00000
14 -8.8977 2.00000
15 -8.3741 2.00000
16 -8.3058 2.00000
17 -8.1718 2.00000
18 -7.5014 2.00000
19 -7.3471 2.00000
20 -7.0066 2.00000
21 -6.8162 2.00000
22 -6.4579 2.00000
23 -6.2438 2.00000
24 -5.8348 2.00000
25 -5.2401 2.00862
26 0.0245 -0.00000
27 0.2090 -0.00000
28 0.4626 0.00000
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30 0.9243 0.00000
31 1.1321 0.00000
32 1.2071 0.00000
33 1.2837 0.00000
34 1.4085 0.00000
35 1.6123 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
13.657 -16.732 -0.051 -0.026 0.010 0.065 0.032 -0.012
-16.732 20.529 0.066 0.033 -0.012 -0.083 -0.041 0.016
-0.051 0.066 -10.236 0.010 -0.039 12.643 -0.013 0.052
-0.026 0.033 0.010 -10.229 0.058 -0.013 12.633 -0.078
0.010 -0.012 -0.039 0.058 -10.312 0.052 -0.078 12.744
0.065 -0.083 12.643 -0.013 0.052 -15.533 0.018 -0.070
0.032 -0.041 -0.013 12.633 -0.078 0.018 -15.520 0.105
-0.012 0.016 0.052 -0.078 12.744 -0.070 0.105 -15.669
total augmentation occupancy for first ion, spin component: 1
2.991 0.562 0.179 0.086 -0.035 0.073 0.035 -0.014
0.562 0.139 0.169 0.084 -0.032 0.034 0.016 -0.006
0.179 0.169 2.279 -0.027 0.074 0.292 -0.015 0.053
0.086 0.084 -0.027 2.280 -0.112 -0.015 0.284 -0.080
-0.035 -0.032 0.074 -0.112 2.422 0.053 -0.080 0.395
0.073 0.034 0.292 -0.015 0.053 0.042 -0.005 0.015
0.035 0.016 -0.015 0.284 -0.080 -0.005 0.041 -0.022
-0.014 -0.006 0.053 -0.080 0.395 0.015 -0.022 0.072
------------------------ 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 -20.53681 1332.22925 -172.91304 -84.59539 -94.55672 -704.34626
Hartree 739.20954 1719.90575 644.13907 -50.87888 -58.15184 -486.40781
E(xc) -204.32212 -203.38156 -204.49453 -0.02834 -0.34379 -0.68374
Local -1302.98178 -3599.75044 -1064.43161 131.06850 145.70259 1174.63398
n-local 13.55732 14.98812 16.28226 -1.99014 1.65767 1.96055
augment 7.93984 6.22882 7.91012 0.56423 0.18763 0.39788
Kinetic 757.47851 718.57333 763.47258 6.65808 5.27390 13.00033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1224380 -3.6736755 -2.5020778 0.7980608 -0.2305630 -1.4450654
in kB -3.4005220 -5.8858795 -4.0087723 1.2786349 -0.3694028 -2.3152510
external PRESSURE = -4.4317246 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.206E+03 0.732E+02 0.501E+02 -.227E+03 -.837E+02 -.404E+01 0.212E+02 0.107E+02 0.191E-03 -.677E-03 -.423E-03
-.845E+02 -.334E+02 0.147E+03 0.769E+02 0.335E+02 -.158E+03 0.769E+01 -.101E+00 0.106E+02 -.444E-05 0.173E-03 -.254E-03
0.545E+02 0.726E+02 -.183E+03 -.452E+02 -.797E+02 0.198E+03 -.923E+01 0.688E+01 -.151E+02 -.870E-04 0.343E-04 0.103E-03
0.858E+02 -.123E+03 -.149E+02 -.777E+02 0.112E+03 0.796E+01 -.830E+01 0.108E+02 0.686E+01 0.235E-03 0.121E-03 -.309E-03
0.120E+03 0.142E+03 -.134E+02 -.122E+03 -.145E+03 0.132E+02 0.196E+01 0.257E+01 0.104E+00 -.112E-03 -.411E-03 -.231E-03
-.177E+03 0.634E+02 0.444E+02 0.180E+03 -.637E+02 -.445E+02 -.335E+01 0.445E+00 0.128E+00 0.169E-03 -.331E-04 -.201E-03
0.107E+03 -.781E+02 -.148E+03 -.110E+03 0.786E+02 0.151E+03 0.267E+01 -.461E+00 -.337E+01 0.125E-03 0.683E-03 -.421E-03
-.604E+02 -.147E+03 0.593E+02 0.693E+02 0.153E+03 -.641E+02 -.882E+01 -.588E+01 0.435E+01 -.219E-03 0.496E-04 0.923E-04
0.105E+02 0.418E+02 -.298E+02 -.105E+02 -.444E+02 0.317E+02 0.202E-01 0.249E+01 -.199E+01 -.202E-04 -.981E-04 -.136E-04
0.460E+02 0.158E+02 0.264E+02 -.483E+02 -.157E+02 -.282E+02 0.243E+01 -.434E-01 0.192E+01 -.607E-04 -.409E-04 -.485E-04
-.326E+02 0.212E+02 0.398E+02 0.340E+02 -.223E+02 -.423E+02 -.136E+01 0.124E+01 0.257E+01 0.633E-04 -.688E-04 -.705E-04
-.467E+02 0.506E+01 -.276E+02 0.486E+02 -.487E+01 0.298E+02 -.203E+01 -.254E+00 -.228E+01 0.756E-04 -.110E-04 0.574E-05
0.521E+02 -.119E+02 -.137E+02 -.558E+02 0.123E+02 0.137E+02 0.329E+01 -.420E+00 0.703E-01 -.541E-04 0.159E-04 0.109E-04
-.641E+01 -.214E+02 -.497E+02 0.791E+01 0.226E+02 0.528E+02 -.130E+01 -.116E+01 -.285E+01 0.196E-04 0.620E-04 0.551E-04
0.119E+02 -.443E+02 0.227E+02 -.128E+02 0.461E+02 -.233E+02 0.868E+00 -.197E+01 0.723E+00 0.329E-04 0.298E-04 0.367E-05
-.131E+02 -.250E+02 0.450E+02 0.141E+02 0.258E+02 -.482E+02 -.479E+00 -.867E+00 0.293E+01 0.415E-04 0.564E-04 -.314E-04
-.389E+02 -.300E+02 -.214E+02 0.409E+02 0.311E+02 0.234E+02 -.199E+01 -.116E+01 -.211E+01 -.215E-04 0.454E-04 -.224E-04
0.384E+02 -.829E+02 0.279E+02 -.399E+02 0.873E+02 -.296E+02 0.131E+01 -.474E+01 0.225E+01 0.105E-03 -.429E-03 0.236E-03
-----------------------------------------------------------------------------------------------
0.207E+02 -.285E+02 -.155E+02 0.156E-12 0.142E-13 0.746E-13 -.207E+02 0.285E+02 0.154E+02 0.478E-03 -.499E-03 -.152E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68919 2.22196 4.82176 -0.035828 0.170659 0.195874
5.25689 4.76015 4.12624 0.061517 0.001421 0.098235
3.31260 3.63024 6.69978 0.001223 -0.205883 0.020595
3.47643 6.00500 5.55356 -0.136803 0.250974 -0.042681
3.31668 2.29617 5.72602 -0.001915 -0.236188 -0.118324
5.89865 3.28280 4.42492 -0.041967 0.188444 -0.039261
2.87231 5.18124 6.88334 0.059673 0.083762 -0.257822
5.03617 6.41379 4.31473 0.078458 0.157762 -0.442746
3.29638 1.12792 6.64709 -0.039683 -0.014556 -0.086519
2.13008 2.32742 4.80496 0.151048 0.021913 0.164783
6.54318 2.70741 3.20875 -0.050518 0.117743 0.047056
6.89123 3.40203 5.54654 -0.146776 -0.061968 -0.084165
1.41878 5.36691 6.85183 -0.420769 0.002285 0.009422
3.45068 5.69463 8.13024 0.197777 0.100481 0.234022
3.93552 7.62072 4.23732 0.060172 -0.169617 0.125562
5.31176 6.80763 2.91219 0.490529 -0.079976 -0.285484
5.98523 6.95117 5.32947 -0.009353 -0.033841 -0.077331
3.27910 6.92798 5.09185 -0.216785 -0.293416 0.538782
-----------------------------------------------------------------------------------
total drift: -0.003036 0.000232 -0.025450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0642520138 eV
energy without entropy= -89.0758678834 energy(sigma->0) = -89.06812397
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.960 0.006 4.206
2 1.234 2.970 0.004 4.208
3 1.235 2.980 0.005 4.220
4 1.246 2.954 0.007 4.207
5 0.673 0.950 0.299 1.922
6 0.669 0.947 0.302 1.919
7 0.679 0.970 0.300 1.949
8 0.659 0.897 0.235 1.792
9 0.152 0.001 0.000 0.153
10 0.150 0.001 0.000 0.151
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.155 0.001 0.000 0.155
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.150
16 0.154 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.126 0.005 0.000 0.132
--------------------------------------------------
tot 9.13 15.64 1.16 25.93
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.366
User time (sec): 161.398
System time (sec): 0.968
Elapsed time (sec): 162.514
Maximum memory used (kb): 894712.
Average memory used (kb): N/A
Minor page faults: 172790
Major page faults: 0
Voluntary context switches: 3235