iterations/neb0_image05_iter40_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 22:20:06
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 0.470 0.227 0.484- 5 1.62 6 1.64
2 0.530 0.477 0.407- 6 1.65 8 1.68
3 0.334 0.371 0.659- 7 1.60 5 1.64
4 0.349 0.611 0.566- 18 1.12 7 1.69 8 2.08
5 0.333 0.232 0.571- 9 1.46 10 1.47 1 1.62 3 1.64
6 0.591 0.327 0.440- 12 1.48 11 1.49 1 1.64 2 1.65
7 0.284 0.519 0.692- 14 1.49 13 1.50 3 1.60 4 1.69
8 0.502 0.640 0.427- 17 1.49 16 1.52 2 1.68 15 1.70 4 2.08
9 0.331 0.118 0.663- 5 1.46
10 0.216 0.233 0.483- 5 1.47
11 0.659 0.256 0.328- 6 1.49
12 0.690 0.334 0.550- 6 1.48
13 0.135 0.529 0.696- 7 1.50
14 0.342 0.566 0.821- 7 1.49
15 0.384 0.763 0.425- 8 1.70
16 0.537 0.685 0.286- 8 1.52
17 0.594 0.686 0.534- 8 1.49
18 0.330 0.699 0.499- 4 1.12
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)
0.469543060 0.226996640 0.483644800
0.530186650 0.476505290 0.406530750
0.334350410 0.371130710 0.658525650
0.349079530 0.610922840 0.565690230
0.332885550 0.232395170 0.571293530
0.591251470 0.327253320 0.440178650
0.284286850 0.519188620 0.691812680
0.501517860 0.640297530 0.427245850
0.330848790 0.118016610 0.662783290
0.215828350 0.232711030 0.482558570
0.658619710 0.255696170 0.328471340
0.690233950 0.333656820 0.550218800
0.134670180 0.529043710 0.696255070
0.341621770 0.566041010 0.821056850
0.384014970 0.763447190 0.425226060
0.536659370 0.684559180 0.286083640
0.594359540 0.685998520 0.534184200
0.330128120 0.698657630 0.499298020
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)
0.46954306 0.22699664 0.48364480
0.53018665 0.47650529 0.40653075
0.33435041 0.37113071 0.65852565
0.34907953 0.61092284 0.56569023
0.33288555 0.23239517 0.57129353
0.59125147 0.32725332 0.44017865
0.28428685 0.51918862 0.69181268
0.50151786 0.64029753 0.42724585
0.33084879 0.11801661 0.66278329
0.21582835 0.23271103 0.48255857
0.65861971 0.25569617 0.32847134
0.69023395 0.33365682 0.55021880
0.13467018 0.52904371 0.69625507
0.34162177 0.56604101 0.82105685
0.38401497 0.76344719 0.42522606
0.53665937 0.68455918 0.28608364
0.59435954 0.68599852 0.53418420
0.33012812 0.69865763 0.49929802
position of ions in cartesian coordinates (Angst):
4.69543060 2.26996640 4.83644800
5.30186650 4.76505290 4.06530750
3.34350410 3.71130710 6.58525650
3.49079530 6.10922840 5.65690230
3.32885550 2.32395170 5.71293530
5.91251470 3.27253320 4.40178650
2.84286850 5.19188620 6.91812680
5.01517860 6.40297530 4.27245850
3.30848790 1.18016610 6.62783290
2.15828350 2.32711030 4.82558570
6.58619710 2.55696170 3.28471340
6.90233950 3.33656820 5.50218800
1.34670180 5.29043710 6.96255070
3.41621770 5.66041010 8.21056850
3.84014970 7.63447190 4.25226060
5.36659370 6.84559180 2.86083640
5.94359540 6.85998520 5.34184200
3.30128120 6.98657630 4.99298020
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4060 (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) : 0.3727834E+03 (-0.1431208E+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 = 1131.89076046
-Hartree energ DENC = -2924.42060716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63881328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00019436
eigenvalues EBANDS = -268.05018664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.78340358 eV
energy without entropy = 372.78359794 energy(sigma->0) = 372.78346836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3683652E+03 (-0.3568419E+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 = 1131.89076046
-Hartree energ DENC = -2924.42060716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63881328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00317830
eigenvalues EBANDS = -636.41874892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.41821396 eV
energy without entropy = 4.41503566 energy(sigma->0) = 4.41715453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9789400E+02 (-0.9751859E+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 = 1131.89076046
-Hartree energ DENC = -2924.42060716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63881328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01196906
eigenvalues EBANDS = -734.32153899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.47578535 eV
energy without entropy = -93.48775441 energy(sigma->0) = -93.47977503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4857260E+01 (-0.4842544E+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 = 1131.89076046
-Hartree energ DENC = -2924.42060716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63881328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161135
eigenvalues EBANDS = -739.17844165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.33304571 eV
energy without entropy = -98.34465706 energy(sigma->0) = -98.33691616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1027296E+00 (-0.1026919E+00)
number of electron 49.9999981 magnetization
augmentation part 2.6757758 magnetization
Broyden mixing:
rms(total) = 0.22093E+01 rms(broyden)= 0.22084E+01
rms(prec ) = 0.27088E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -2924.42060716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63881328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160928
eigenvalues EBANDS = -739.28116915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.43577528 eV
energy without entropy = -98.44738456 energy(sigma->0) = -98.43964504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8342356E+01 (-0.2956863E+01)
number of electron 49.9999985 magnetization
augmentation part 2.1146517 magnetization
Broyden mixing:
rms(total) = 0.11445E+01 rms(broyden)= 0.11441E+01
rms(prec ) = 0.12776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
1.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3025.40050598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.17824578
PAW double counting = 3091.57428648 -3029.92628737
entropy T*S EENTRO = 0.01218262
eigenvalues EBANDS = -635.05725216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09341898 eV
energy without entropy = -90.10560159 energy(sigma->0) = -90.09747985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8379147E+00 (-0.1651022E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0311681 magnetization
Broyden mixing:
rms(total) = 0.47095E+00 rms(broyden)= 0.47088E+00
rms(prec ) = 0.57715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.1045 1.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3050.58141063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17420059
PAW double counting = 4678.02911310 -4616.48658955
entropy T*S EENTRO = 0.01249883
eigenvalues EBANDS = -610.92922827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25550427 eV
energy without entropy = -89.26800310 energy(sigma->0) = -89.25967054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3791232E+00 (-0.5767895E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0513982 magnetization
Broyden mixing:
rms(total) = 0.16512E+00 rms(broyden)= 0.16511E+00
rms(prec ) = 0.22757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
2.1566 1.0978 1.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3066.44992273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41765528
PAW double counting = 5392.18173936 -5330.64111492
entropy T*S EENTRO = 0.01243073
eigenvalues EBANDS = -595.92308045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87638108 eV
energy without entropy = -88.88881180 energy(sigma->0) = -88.88052465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8992441E-01 (-0.1360994E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0519041 magnetization
Broyden mixing:
rms(total) = 0.45379E-01 rms(broyden)= 0.45355E-01
rms(prec ) = 0.90310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
2.3110 1.0818 1.0818 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3082.52249056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38851828
PAW double counting = 5677.18880496 -5615.70261492
entropy T*S EENTRO = 0.01227621
eigenvalues EBANDS = -580.67686230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78645667 eV
energy without entropy = -88.79873288 energy(sigma->0) = -88.79054874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9735736E-02 (-0.2449411E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0450944 magnetization
Broyden mixing:
rms(total) = 0.28989E-01 rms(broyden)= 0.28981E-01
rms(prec ) = 0.60127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
2.3529 2.3529 0.9485 1.1338 1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3089.38463500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66508107
PAW double counting = 5702.66169926 -5641.18331460
entropy T*S EENTRO = 0.01229300
eigenvalues EBANDS = -574.07375632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77672093 eV
energy without entropy = -88.78901393 energy(sigma->0) = -88.78081860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.2379108E-02 (-0.1332282E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0493049 magnetization
Broyden mixing:
rms(total) = 0.16590E-01 rms(broyden)= 0.16579E-01
rms(prec ) = 0.35070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
2.3704 2.3704 0.9777 0.9777 1.0881 1.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3093.68860471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72786728
PAW double counting = 5645.92358881 -5584.40941337
entropy T*S EENTRO = 0.01240783
eigenvalues EBANDS = -569.87085754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77910004 eV
energy without entropy = -88.79150787 energy(sigma->0) = -88.78323599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1603062E-02 (-0.2993679E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0457637 magnetization
Broyden mixing:
rms(total) = 0.10751E-01 rms(broyden)= 0.10748E-01
rms(prec ) = 0.25427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.8304 2.4177 1.2807 1.2807 0.8938 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3095.67394236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79515880
PAW double counting = 5655.15940429 -5593.64920899
entropy T*S EENTRO = 0.01232944
eigenvalues EBANDS = -567.95035595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78070310 eV
energy without entropy = -88.79303254 energy(sigma->0) = -88.78481292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.4509385E-02 (-0.4474104E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0478923 magnetization
Broyden mixing:
rms(total) = 0.10749E-01 rms(broyden)= 0.10743E-01
rms(prec ) = 0.17593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
3.1534 2.4736 1.7776 1.0981 1.0981 0.9093 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3097.55423069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80627351
PAW double counting = 5639.20661462 -5577.68099524
entropy T*S EENTRO = 0.01224507
eigenvalues EBANDS = -566.10103143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78521249 eV
energy without entropy = -88.79745756 energy(sigma->0) = -88.78929418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2188658E-02 (-0.6627369E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0470914 magnetization
Broyden mixing:
rms(total) = 0.60731E-02 rms(broyden)= 0.60724E-02
rms(prec ) = 0.10716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
4.0209 2.6562 2.0742 1.1264 1.1264 1.0876 1.0876 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3098.41177485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81862328
PAW double counting = 5639.64466606 -5578.11968219
entropy T*S EENTRO = 0.01229015
eigenvalues EBANDS = -565.25743526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78740115 eV
energy without entropy = -88.79969130 energy(sigma->0) = -88.79149786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3030164E-02 (-0.1821209E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0461266 magnetization
Broyden mixing:
rms(total) = 0.56653E-02 rms(broyden)= 0.56585E-02
rms(prec ) = 0.83557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7820
5.3961 2.7131 2.2101 1.4065 1.0289 1.0289 1.0846 1.0846 0.9103 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3099.08555933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82496104
PAW double counting = 5640.88144083 -5579.35746469
entropy T*S EENTRO = 0.01233913
eigenvalues EBANDS = -564.59205995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79043131 eV
energy without entropy = -88.80277044 energy(sigma->0) = -88.79454435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.1818396E-02 (-0.5033712E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0463852 magnetization
Broyden mixing:
rms(total) = 0.23303E-02 rms(broyden)= 0.23286E-02
rms(prec ) = 0.37483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
5.5616 2.6236 2.3954 1.0095 1.0095 1.2768 1.0350 1.0350 1.1305 1.0378
0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3099.17818025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81950657
PAW double counting = 5641.44148131 -5579.91683259
entropy T*S EENTRO = 0.01229241
eigenvalues EBANDS = -564.49642880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79224971 eV
energy without entropy = -88.80454211 energy(sigma->0) = -88.79634717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8359322E-03 (-0.1753898E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0462421 magnetization
Broyden mixing:
rms(total) = 0.17256E-02 rms(broyden)= 0.17243E-02
rms(prec ) = 0.27805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8583
6.5930 2.9436 2.5618 1.9992 0.9920 0.9920 1.1565 1.1565 1.0294 1.0294
0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3099.27684771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82189137
PAW double counting = 5643.81939566 -5582.29544880
entropy T*S EENTRO = 0.01229338
eigenvalues EBANDS = -564.40028119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79308564 eV
energy without entropy = -88.80537901 energy(sigma->0) = -88.79718343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.8680044E-03 (-0.1256532E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0466359 magnetization
Broyden mixing:
rms(total) = 0.10628E-02 rms(broyden)= 0.10621E-02
rms(prec ) = 0.15454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8550
6.8937 3.3195 2.5724 2.1315 0.9915 0.9915 1.2642 1.0760 1.0760 0.8895
0.8895 1.0102 1.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3099.19214640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81407558
PAW double counting = 5642.41579541 -5580.89116659
entropy T*S EENTRO = 0.01229921
eigenvalues EBANDS = -564.47872251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79395364 eV
energy without entropy = -88.80625286 energy(sigma->0) = -88.79805338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.1814172E-03 (-0.2168995E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0466185 magnetization
Broyden mixing:
rms(total) = 0.62451E-03 rms(broyden)= 0.62418E-03
rms(prec ) = 0.91311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9160
7.2663 3.8607 2.6470 2.3021 1.6246 0.9841 0.9841 1.1725 1.1725 1.0599
1.0599 0.9049 0.9049 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3099.19853493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81429808
PAW double counting = 5642.50943718 -5580.98488919
entropy T*S EENTRO = 0.01230076
eigenvalues EBANDS = -564.47265861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79413506 eV
energy without entropy = -88.80643582 energy(sigma->0) = -88.79823531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.1489329E-03 (-0.2339437E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0465175 magnetization
Broyden mixing:
rms(total) = 0.39556E-03 rms(broyden)= 0.39513E-03
rms(prec ) = 0.53488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8953
7.4582 4.1070 2.4938 2.4938 1.7793 0.9866 0.9866 1.0780 1.0780 1.0830
1.0830 1.0129 1.0129 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3099.18855104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81422813
PAW double counting = 5642.66071244 -5581.13616343
entropy T*S EENTRO = 0.01229531
eigenvalues EBANDS = -564.48271706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79428399 eV
energy without entropy = -88.80657930 energy(sigma->0) = -88.79838243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3314585E-04 (-0.6317826E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0465146 magnetization
Broyden mixing:
rms(total) = 0.38841E-03 rms(broyden)= 0.38828E-03
rms(prec ) = 0.50410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
7.7331 4.4875 2.6044 2.6044 1.8187 1.1971 1.1971 0.9934 0.9934 1.3854
1.0901 1.0901 0.9352 0.9352 0.9461 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3099.17729353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81381190
PAW double counting = 5642.44006334 -5580.91545914
entropy T*S EENTRO = 0.01229399
eigenvalues EBANDS = -564.49364537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79431714 eV
energy without entropy = -88.80661113 energy(sigma->0) = -88.79841514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2778651E-04 (-0.4071707E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0465440 magnetization
Broyden mixing:
rms(total) = 0.18665E-03 rms(broyden)= 0.18655E-03
rms(prec ) = 0.24800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9513
7.8885 4.8375 2.8774 2.5105 2.0920 1.7110 0.9996 0.9996 1.1364 1.1364
1.1140 1.1140 1.0247 1.0247 0.9275 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3099.17297627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81361713
PAW double counting = 5642.11263633 -5580.58799987
entropy T*S EENTRO = 0.01229647
eigenvalues EBANDS = -564.49783037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79434493 eV
energy without entropy = -88.80664140 energy(sigma->0) = -88.79844375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8863223E-05 (-0.3304576E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0465440 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.89076046
-Hartree energ DENC = -3099.18135197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81406809
PAW double counting = 5642.22270616 -5580.69815977
entropy T*S EENTRO = 0.01229858
eigenvalues EBANDS = -564.48982654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79435379 eV
energy without entropy = -88.80665237 energy(sigma->0) = -88.79845331
--------------------------------------------------------------------------------------------------------
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 -79.5876 2 -79.4259 3 -79.9047 4 -79.8927 5 -93.0825
6 -92.9625 7 -93.2998 8 -93.3186 9 -39.7899 10 -39.7697
11 -39.4952 12 -39.4407 13 -39.8732 14 -39.7954 15 -39.6199
16 -39.0931 17 -39.5562 18 -42.6227
E-fermi : -5.3433 XC(G=0): -2.5894 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4364 2.00000
2 -23.8536 2.00000
3 -23.6839 2.00000
4 -23.1526 2.00000
5 -14.6276 2.00000
6 -13.4189 2.00000
7 -13.2181 2.00000
8 -11.5270 2.00000
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10 -10.0182 2.00000
11 -9.5465 2.00000
12 -9.3836 2.00000
13 -9.0406 2.00000
14 -8.8581 2.00000
15 -8.4027 2.00000
16 -8.2392 2.00000
17 -7.9764 2.00000
18 -7.3620 2.00000
19 -7.2976 2.00000
20 -6.9373 2.00000
21 -6.8708 2.00000
22 -6.2875 2.00000
23 -6.2153 2.00000
24 -5.8476 2.00210
25 -5.5077 1.99090
26 -0.3968 -0.00000
27 0.0584 0.00000
28 0.3808 0.00000
29 0.6623 0.00000
30 0.8007 0.00000
31 1.0066 0.00000
32 1.3612 0.00000
33 1.5823 0.00000
34 1.6233 0.00000
35 1.6588 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4369 2.00000
2 -23.8541 2.00000
3 -23.6843 2.00000
4 -23.1531 2.00000
5 -14.6278 2.00000
6 -13.4193 2.00000
7 -13.2184 2.00000
8 -11.5276 2.00000
9 -10.5218 2.00000
10 -10.0197 2.00000
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14 -8.8571 2.00000
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19 -7.2983 2.00000
20 -6.9394 2.00000
21 -6.8720 2.00000
22 -6.2855 2.00000
23 -6.2165 2.00000
24 -5.8510 2.00195
25 -5.5089 1.99384
26 -0.3685 -0.00000
27 0.2222 0.00000
28 0.4052 0.00000
29 0.6020 0.00000
30 0.6851 0.00000
31 0.9880 0.00000
32 1.1109 0.00000
33 1.4786 0.00000
34 1.5793 0.00000
35 1.7440 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4368 2.00000
2 -23.8541 2.00000
3 -23.6843 2.00000
4 -23.1531 2.00000
5 -14.6269 2.00000
6 -13.4216 2.00000
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8 -11.5255 2.00000
9 -10.5183 2.00000
10 -10.0187 2.00000
11 -9.5505 2.00000
12 -9.3939 2.00000
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14 -8.8565 2.00000
15 -8.4025 2.00000
16 -8.2393 2.00000
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19 -7.2974 2.00000
20 -6.9359 2.00000
21 -6.8658 2.00000
22 -6.2884 2.00000
23 -6.2122 2.00000
24 -5.8583 2.00164
25 -5.5142 2.00535
26 -0.3617 -0.00000
27 0.0807 0.00000
28 0.3480 0.00000
29 0.6720 0.00000
30 0.9438 0.00000
31 1.0165 0.00000
32 1.2879 0.00000
33 1.3290 0.00000
34 1.5144 0.00000
35 1.6293 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4369 2.00000
2 -23.8541 2.00000
3 -23.6842 2.00000
4 -23.1531 2.00000
5 -14.6278 2.00000
6 -13.4192 2.00000
7 -13.2183 2.00000
8 -11.5275 2.00000
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10 -10.0187 2.00000
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23 -6.2170 2.00000
24 -5.8479 2.00209
25 -5.5076 1.99070
26 -0.3891 -0.00000
27 0.1573 0.00000
28 0.3737 0.00000
29 0.5839 0.00000
30 0.8343 0.00000
31 1.0272 0.00000
32 1.2083 0.00000
33 1.4202 0.00000
34 1.5922 0.00000
35 1.7336 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4369 2.00000
2 -23.8541 2.00000
3 -23.6843 2.00000
4 -23.1530 2.00000
5 -14.6268 2.00000
6 -13.4218 2.00000
7 -13.2183 2.00000
8 -11.5255 2.00000
9 -10.5167 2.00000
10 -10.0196 2.00000
11 -9.5503 2.00000
12 -9.3945 2.00000
13 -9.0414 2.00000
14 -8.8551 2.00000
15 -8.4021 2.00000
16 -8.2393 2.00000
17 -7.9780 2.00000
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19 -7.2972 2.00000
20 -6.9372 2.00000
21 -6.8664 2.00000
22 -6.2856 2.00000
23 -6.2126 2.00000
24 -5.8612 2.00154
25 -5.5144 2.00591
26 -0.3379 -0.00000
27 0.2062 0.00000
28 0.4383 0.00000
29 0.6134 0.00000
30 0.8132 0.00000
31 1.0167 0.00000
32 1.1599 0.00000
33 1.3731 0.00000
34 1.4285 0.00000
35 1.5099 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4368 2.00000
2 -23.8542 2.00000
3 -23.6843 2.00000
4 -23.1530 2.00000
5 -14.6269 2.00000
6 -13.4216 2.00000
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14 -8.8563 2.00000
15 -8.4016 2.00000
16 -8.2401 2.00000
17 -7.9771 2.00000
18 -7.3574 2.00000
19 -7.2968 2.00000
20 -6.9358 2.00000
21 -6.8647 2.00000
22 -6.2891 2.00000
23 -6.2132 2.00000
24 -5.8581 2.00165
25 -5.5132 2.00344
26 -0.3721 -0.00000
27 0.1189 0.00000
28 0.4804 0.00000
29 0.6715 0.00000
30 0.9248 0.00000
31 0.9978 0.00000
32 1.1469 0.00000
33 1.3627 0.00000
34 1.3990 0.00000
35 1.6412 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4369 2.00000
2 -23.8541 2.00000
3 -23.6843 2.00000
4 -23.1530 2.00000
5 -14.6278 2.00000
6 -13.4193 2.00000
7 -13.2183 2.00000
8 -11.5277 2.00000
9 -10.5213 2.00000
10 -10.0197 2.00000
11 -9.5468 2.00000
12 -9.3847 2.00000
13 -9.0428 2.00000
14 -8.8566 2.00000
15 -8.4019 2.00000
16 -8.2405 2.00000
17 -7.9782 2.00000
18 -7.3632 2.00000
19 -7.2980 2.00000
20 -6.9392 2.00000
21 -6.8705 2.00000
22 -6.2862 2.00000
23 -6.2174 2.00000
24 -5.8507 2.00196
25 -5.5081 1.99183
26 -0.3790 -0.00000
27 0.3072 0.00000
28 0.4126 0.00000
29 0.6159 0.00000
30 0.7684 0.00000
31 0.9536 0.00000
32 1.2045 0.00000
33 1.3688 0.00000
34 1.5198 0.00000
35 1.6281 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4364 2.00000
2 -23.8538 2.00000
3 -23.6839 2.00000
4 -23.1527 2.00000
5 -14.6267 2.00000
6 -13.4215 2.00000
7 -13.2180 2.00000
8 -11.5252 2.00000
9 -10.5161 2.00000
10 -10.0194 2.00000
11 -9.5500 2.00000
12 -9.3941 2.00000
13 -9.0426 2.00000
14 -8.8544 2.00000
15 -8.4010 2.00000
16 -8.2398 2.00000
17 -7.9775 2.00000
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20 -6.9364 2.00000
21 -6.8646 2.00000
22 -6.2859 2.00000
23 -6.2129 2.00000
24 -5.8602 2.00158
25 -5.5133 2.00353
26 -0.3590 -0.00000
27 0.2329 0.00000
28 0.5407 0.00000
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30 0.8901 0.00000
31 1.0774 0.00000
32 1.2152 0.00000
33 1.2776 0.00000
34 1.3686 0.00000
35 1.6007 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
13.661 -16.737 -0.050 -0.023 0.010 0.063 0.029 -0.013
-16.737 20.535 0.063 0.029 -0.013 -0.080 -0.037 0.016
-0.050 0.063 -10.234 0.014 -0.041 12.638 -0.019 0.054
-0.023 0.029 0.014 -10.230 0.061 -0.019 12.632 -0.082
0.010 -0.013 -0.041 0.061 -10.317 0.054 -0.082 12.749
0.063 -0.080 12.638 -0.019 0.054 -15.525 0.025 -0.073
0.029 -0.037 -0.019 12.632 -0.082 0.025 -15.518 0.110
-0.013 0.016 0.054 -0.082 12.749 -0.073 0.110 -15.675
total augmentation occupancy for first ion, spin component: 1
3.031 0.583 0.178 0.079 -0.035 0.072 0.032 -0.014
0.583 0.145 0.161 0.073 -0.032 0.033 0.014 -0.006
0.178 0.161 2.297 -0.026 0.077 0.295 -0.019 0.055
0.079 0.073 -0.026 2.304 -0.127 -0.019 0.292 -0.083
-0.035 -0.032 0.077 -0.127 2.466 0.054 -0.084 0.408
0.072 0.033 0.295 -0.019 0.054 0.043 -0.006 0.016
0.032 0.014 -0.019 0.292 -0.084 -0.006 0.043 -0.023
-0.014 -0.006 0.055 -0.083 0.408 0.016 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -14.37846 1320.96393 -174.69685 -91.04776 -80.46626 -719.04127
Hartree 739.96832 1716.63721 642.57777 -54.02632 -48.21440 -492.76956
E(xc) -204.33570 -203.45645 -204.42655 -0.05480 -0.38279 -0.70890
Local -1307.92482 -3587.97278 -1060.23633 140.57491 122.53550 1194.94907
n-local 14.11417 15.22935 15.80596 -1.90592 1.73419 1.43566
augment 7.83582 6.49724 7.84626 0.53001 0.14315 0.47409
Kinetic 754.79975 722.12352 762.67431 7.62127 4.86617 15.41352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3878651 -2.4449226 -2.9223721 1.6913804 0.2155605 -0.2473815
in kB -3.8257833 -3.9171995 -4.6821583 2.7098913 0.3453661 -0.3963490
external PRESSURE = -4.1417137 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
-----------------------------------------------------------------------------------------------
-.458E+02 0.206E+03 0.701E+02 0.499E+02 -.226E+03 -.794E+02 -.416E+01 0.200E+02 0.918E+01 0.281E-04 -.424E-03 -.283E-03
-.842E+02 -.367E+02 0.151E+03 0.790E+02 0.366E+02 -.162E+03 0.517E+01 -.125E+00 0.109E+02 0.333E-03 -.228E-04 -.877E-05
0.535E+02 0.681E+02 -.168E+03 -.418E+02 -.730E+02 0.177E+03 -.115E+02 0.385E+01 -.891E+01 -.292E-03 -.153E-03 -.223E-03
0.732E+02 -.138E+03 -.306E+02 -.642E+02 0.137E+03 0.277E+02 -.943E+01 0.156E+01 0.270E+01 0.888E-04 0.249E-03 0.315E-04
0.123E+03 0.147E+03 -.195E+02 -.125E+03 -.150E+03 0.189E+02 0.192E+01 0.253E+01 0.672E+00 0.603E-03 -.483E-03 -.661E-03
-.176E+03 0.580E+02 0.498E+02 0.179E+03 -.604E+02 -.485E+02 -.359E+01 0.267E+01 -.137E+01 -.215E-03 -.119E-02 0.245E-03
0.116E+03 -.773E+02 -.151E+03 -.118E+03 0.767E+02 0.154E+03 0.127E+01 0.178E+01 -.288E+01 -.167E-03 0.343E-03 0.140E-03
-.470E+02 -.145E+03 0.660E+02 0.579E+02 0.150E+03 -.689E+02 -.105E+02 -.438E+01 0.279E+01 -.393E-06 0.867E-03 -.556E-04
0.107E+02 0.420E+02 -.307E+02 -.108E+02 -.449E+02 0.330E+02 0.304E-01 0.260E+01 -.207E+01 -.200E-04 -.522E-04 -.508E-04
0.470E+02 0.167E+02 0.264E+02 -.499E+02 -.167E+02 -.286E+02 0.260E+01 0.806E-03 0.199E+01 0.190E-05 -.537E-04 -.205E-05
-.333E+02 0.241E+02 0.373E+02 0.346E+02 -.254E+02 -.399E+02 -.146E+01 0.161E+01 0.232E+01 0.236E-04 -.602E-04 0.130E-04
-.472E+02 0.616E+01 -.274E+02 0.494E+02 -.585E+01 0.300E+02 -.214E+01 -.852E-01 -.234E+01 0.271E-04 -.438E-04 -.399E-04
0.505E+02 -.924E+01 -.150E+02 -.534E+02 0.948E+01 0.150E+02 0.310E+01 -.190E+00 -.127E+00 -.367E-04 0.136E-04 0.304E-04
-.562E+01 -.190E+02 -.497E+02 0.688E+01 0.199E+02 0.524E+02 -.123E+01 -.101E+01 -.277E+01 -.907E-05 0.580E-04 0.442E-04
0.116E+02 -.441E+02 0.244E+02 -.118E+02 0.458E+02 -.256E+02 0.528E+00 -.204E+01 0.835E+00 0.626E-04 0.617E-04 -.265E-04
-.140E+02 -.250E+02 0.430E+02 0.147E+02 0.257E+02 -.454E+02 -.652E+00 -.853E+00 0.271E+01 0.234E-04 0.102E-03 0.130E-06
-.398E+02 -.294E+02 -.226E+02 0.417E+02 0.306E+02 0.247E+02 -.195E+01 -.920E+00 -.230E+01 -.265E-04 0.683E-04 -.375E-04
0.372E+02 -.687E+02 0.337E+02 -.386E+02 0.709E+02 -.345E+02 0.131E+01 -.265E+01 0.166E+01 0.283E-04 0.941E-04 -.301E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.244E+02 -.130E+02 0.000E+00 0.284E-13 -.284E-13 -.307E+02 0.244E+02 0.130E+02 0.453E-03 -.628E-03 -.914E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69543 2.26997 4.83645 -0.033798 -0.315363 -0.132786
5.30187 4.76505 4.06531 -0.105479 -0.146920 -0.020528
3.34350 3.71131 6.58526 0.083630 -1.020664 0.349309
3.49080 6.10923 5.65690 -0.433053 0.056568 -0.200378
3.32886 2.32395 5.71294 0.004949 0.126711 0.063245
5.91251 3.27253 4.40179 0.103235 0.258056 -0.033409
2.84287 5.19189 6.91813 -0.076792 1.185942 -0.279529
5.01518 6.40298 4.27246 0.387806 0.163522 -0.173051
3.30849 1.18017 6.62783 -0.014321 -0.290666 0.260162
2.15828 2.32711 4.82559 -0.305661 -0.010450 -0.234201
6.58620 2.55696 3.28471 -0.123717 0.348467 -0.289443
6.90234 3.33657 5.50219 0.049118 0.225257 0.221648
1.34670 5.29044 6.96255 0.170840 0.050510 -0.150079
3.41622 5.66041 8.21057 0.029098 -0.057803 -0.064991
3.84015 7.63447 4.25226 0.306736 -0.305337 -0.366350
5.36659 6.84559 2.86084 0.034733 -0.129207 0.337204
5.94360 6.85999 5.34184 0.008344 0.250679 -0.207464
3.30128 6.98658 4.99298 -0.085670 -0.389304 0.920641
-----------------------------------------------------------------------------------
total drift: -0.001920 -0.006615 0.007433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.7943537883 eV
energy without entropy= -88.8066523653 energy(sigma->0) = -88.79845331
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.983 0.006 4.227
2 1.232 2.966 0.004 4.202
3 1.234 3.002 0.005 4.240
4 1.248 2.924 0.006 4.178
5 0.677 0.980 0.320 1.977
6 0.669 0.958 0.310 1.937
7 0.675 0.960 0.303 1.938
8 0.661 0.867 0.225 1.753
9 0.155 0.001 0.000 0.156
10 0.155 0.001 0.000 0.156
11 0.152 0.001 0.000 0.153
12 0.154 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.152 0.001 0.000 0.152
15 0.148 0.001 0.000 0.149
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.118 0.005 0.000 0.123
--------------------------------------------------
tot 9.12 15.65 1.18 25.95
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.843
User time (sec): 160.852
System time (sec): 0.992
Elapsed time (sec): 162.024
Maximum memory used (kb): 889860.
Average memory used (kb): N/A
Minor page faults: 141702
Major page faults: 0
Voluntary context switches: 4414