./iterations/neb0_image03_iter145_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:14:53
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 0.462 0.253 0.491- 6 1.64 5 1.64
2 0.525 0.490 0.379- 6 1.63 8 1.65
3 0.313 0.351 0.696- 5 1.64 7 1.65
4 0.325 0.605 0.604- 18 0.96 7 1.65
5 0.326 0.235 0.581- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.582 0.347 0.432- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.266 0.507 0.723- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.552 0.652 0.371- 16 1.48 17 1.49 15 1.49 2 1.65
9 0.335 0.103 0.651- 5 1.49
10 0.208 0.240 0.490- 5 1.50
11 0.644 0.273 0.319- 6 1.49
12 0.682 0.372 0.539- 6 1.49
13 0.117 0.518 0.725- 7 1.49
14 0.324 0.544 0.853- 7 1.48
15 0.421 0.715 0.336- 8 1.49
16 0.651 0.679 0.264- 8 1.48
17 0.605 0.709 0.498- 8 1.49
18 0.270 0.680 0.578- 4 0.96
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)
0.462245250 0.252580220 0.490823940
0.524971540 0.489967530 0.379264540
0.313356190 0.351409330 0.696031360
0.325189260 0.605016680 0.603998120
0.326344800 0.234635030 0.581191870
0.582469620 0.346640440 0.431752300
0.265573810 0.507468180 0.722972480
0.551699720 0.652142870 0.371337100
0.335053780 0.102948590 0.650681030
0.207981990 0.239800570 0.489685730
0.644319660 0.272640130 0.318512960
0.682275030 0.371913260 0.539378870
0.116639840 0.517887280 0.724727840
0.324411510 0.544297530 0.853399350
0.421295680 0.715032170 0.336403490
0.650840850 0.679368730 0.264450540
0.605046770 0.708794760 0.498249100
0.270370850 0.679974730 0.578197210
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)
0.46224525 0.25258022 0.49082394
0.52497154 0.48996753 0.37926454
0.31335619 0.35140933 0.69603136
0.32518926 0.60501668 0.60399812
0.32634480 0.23463503 0.58119187
0.58246962 0.34664044 0.43175230
0.26557381 0.50746818 0.72297248
0.55169972 0.65214287 0.37133710
0.33505378 0.10294859 0.65068103
0.20798199 0.23980057 0.48968573
0.64431966 0.27264013 0.31851296
0.68227503 0.37191326 0.53937887
0.11663984 0.51788728 0.72472784
0.32441151 0.54429753 0.85339935
0.42129568 0.71503217 0.33640349
0.65084085 0.67936873 0.26445054
0.60504677 0.70879476 0.49824910
0.27037085 0.67997473 0.57819721
position of ions in cartesian coordinates (Angst):
4.62245250 2.52580220 4.90823940
5.24971540 4.89967530 3.79264540
3.13356190 3.51409330 6.96031360
3.25189260 6.05016680 6.03998120
3.26344800 2.34635030 5.81191870
5.82469620 3.46640440 4.31752300
2.65573810 5.07468180 7.22972480
5.51699720 6.52142870 3.71337100
3.35053780 1.02948590 6.50681030
2.07981990 2.39800570 4.89685730
6.44319660 2.72640130 3.18512960
6.82275030 3.71913260 5.39378870
1.16639840 5.17887280 7.24727840
3.24411510 5.44297530 8.53399350
4.21295680 7.15032170 3.36403490
6.50840850 6.79368730 2.64450540
6.05046770 7.08794760 4.98249100
2.70370850 6.79974730 5.78197210
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1342
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3659304E+03 (-0.1432497E+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 = 917.51551854
-Hartree energ DENC = -2711.05520570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90612064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00323738
eigenvalues EBANDS = -273.15761206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.93040202 eV
energy without entropy = 365.93363941 energy(sigma->0) = 365.93148115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3637748E+03 (-0.3516037E+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 = 917.51551854
-Hartree energ DENC = -2711.05520570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90612064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00331469
eigenvalues EBANDS = -636.93894820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.15561796 eV
energy without entropy = 2.15230327 energy(sigma->0) = 2.15451306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9827423E+02 (-0.9795492E+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 = 917.51551854
-Hartree energ DENC = -2711.05520570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90612064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02443771
eigenvalues EBANDS = -735.23430597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.11861679 eV
energy without entropy = -96.14305451 energy(sigma->0) = -96.12676270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4124288E+01 (-0.4114518E+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 = 917.51551854
-Hartree energ DENC = -2711.05520570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90612064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02891702
eigenvalues EBANDS = -739.36307293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24290444 eV
energy without entropy = -100.27182146 energy(sigma->0) = -100.25254345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7808502E-01 (-0.7805884E-01)
number of electron 49.9999955 magnetization
augmentation part 2.6716596 magnetization
Broyden mixing:
rms(total) = 0.22268E+01 rms(broyden)= 0.22258E+01
rms(prec ) = 0.27383E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2711.05520570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90612064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02849877
eigenvalues EBANDS = -739.44073970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32098947 eV
energy without entropy = -100.34948824 energy(sigma->0) = -100.33048906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8620102E+01 (-0.3082546E+01)
number of electron 49.9999965 magnetization
augmentation part 2.1099772 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
1.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2814.38987360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64416975
PAW double counting = 3110.66916700 -3049.08465267
entropy T*S EENTRO = 0.02715624
eigenvalues EBANDS = -632.71752388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70088742 eV
energy without entropy = -91.72804366 energy(sigma->0) = -91.70993950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8506622E+00 (-0.1815198E+00)
number of electron 49.9999967 magnetization
augmentation part 2.0236862 magnetization
Broyden mixing:
rms(total) = 0.48358E+00 rms(broyden)= 0.48352E+00
rms(prec ) = 0.59306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
1.1347 1.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2841.32616195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76139207
PAW double counting = 4745.18435908 -4683.71407824
entropy T*S EENTRO = 0.02693638
eigenvalues EBANDS = -606.93334229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85022521 eV
energy without entropy = -90.87716158 energy(sigma->0) = -90.85920400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4021485E+00 (-0.5653685E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0463804 magnetization
Broyden mixing:
rms(total) = 0.16629E+00 rms(broyden)= 0.16628E+00
rms(prec ) = 0.23203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.1914 1.1044 1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2856.94618043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02148878
PAW double counting = 5470.77097596 -5409.30719163
entropy T*S EENTRO = 0.02646977
eigenvalues EBANDS = -592.16430887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44807669 eV
energy without entropy = -90.47454646 energy(sigma->0) = -90.45689995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9592561E-01 (-0.1339022E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0500745 magnetization
Broyden mixing:
rms(total) = 0.43841E-01 rms(broyden)= 0.43816E-01
rms(prec ) = 0.91328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
2.3705 1.1128 1.1128 1.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2873.23758305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04643671
PAW double counting = 5769.88711859 -5708.47818766
entropy T*S EENTRO = 0.02570788
eigenvalues EBANDS = -576.74631328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35215108 eV
energy without entropy = -90.37785896 energy(sigma->0) = -90.36072037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8105046E-02 (-0.4840608E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0394707 magnetization
Broyden mixing:
rms(total) = 0.33862E-01 rms(broyden)= 0.33847E-01
rms(prec ) = 0.59906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
2.2488 2.2488 0.9401 1.1504 1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2882.00092926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41159689
PAW double counting = 5806.09135024 -5744.69722849
entropy T*S EENTRO = 0.02572346
eigenvalues EBANDS = -568.32522861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34404603 eV
energy without entropy = -90.36976949 energy(sigma->0) = -90.35262052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4376646E-02 (-0.9578433E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0445881 magnetization
Broyden mixing:
rms(total) = 0.12728E-01 rms(broyden)= 0.12718E-01
rms(prec ) = 0.33801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.6962 2.1972 1.0500 1.0500 1.1349 1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2883.45948230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35439718
PAW double counting = 5745.90832597 -5684.47315360
entropy T*S EENTRO = 0.02626560
eigenvalues EBANDS = -566.85544526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34842268 eV
energy without entropy = -90.37468828 energy(sigma->0) = -90.35717788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1890858E-02 (-0.4224553E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0444059 magnetization
Broyden mixing:
rms(total) = 0.11446E-01 rms(broyden)= 0.11444E-01
rms(prec ) = 0.23683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
2.7272 2.6940 0.9533 1.1853 1.1853 1.0891 1.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2886.41366571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45770231
PAW double counting = 5756.30263411 -5694.86483041
entropy T*S EENTRO = 0.02603804
eigenvalues EBANDS = -564.00886161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35031354 eV
energy without entropy = -90.37635158 energy(sigma->0) = -90.35899288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4648587E-02 (-0.1785248E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0439903 magnetization
Broyden mixing:
rms(total) = 0.77192E-02 rms(broyden)= 0.77158E-02
rms(prec ) = 0.14503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6801
3.5531 2.3764 2.3006 0.9329 1.1118 1.1118 1.0273 1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2887.70618964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45097906
PAW double counting = 5738.59283257 -5677.14590366
entropy T*S EENTRO = 0.02582147
eigenvalues EBANDS = -562.72317166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35496212 eV
energy without entropy = -90.38078360 energy(sigma->0) = -90.36356928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3343500E-02 (-0.8769046E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0429689 magnetization
Broyden mixing:
rms(total) = 0.49949E-02 rms(broyden)= 0.49937E-02
rms(prec ) = 0.85315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
4.6726 2.6348 2.2065 0.9377 1.1371 1.1694 1.1694 1.0430 1.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2888.99622438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48618277
PAW double counting = 5748.87838340 -5687.43121468
entropy T*S EENTRO = 0.02584979
eigenvalues EBANDS = -561.47195225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35830562 eV
energy without entropy = -90.38415541 energy(sigma->0) = -90.36692222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2347126E-02 (-0.3956753E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0429849 magnetization
Broyden mixing:
rms(total) = 0.20478E-02 rms(broyden)= 0.20459E-02
rms(prec ) = 0.44037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8463
5.6117 2.6868 2.2736 1.5868 1.0568 1.0568 1.1345 1.1345 0.9344 0.9869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2889.28264879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48235988
PAW double counting = 5744.43608070 -5682.98910356
entropy T*S EENTRO = 0.02588531
eigenvalues EBANDS = -561.18389602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36065275 eV
energy without entropy = -90.38653806 energy(sigma->0) = -90.36928119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1620007E-02 (-0.2179270E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0433795 magnetization
Broyden mixing:
rms(total) = 0.23369E-02 rms(broyden)= 0.23360E-02
rms(prec ) = 0.35385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
5.8337 2.8865 2.5319 1.5014 0.9180 1.1462 1.1462 1.2025 1.2025 1.0955
1.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2889.30501250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47672378
PAW double counting = 5744.93748511 -5683.49018727
entropy T*S EENTRO = 0.02593077
eigenvalues EBANDS = -561.15788237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36227276 eV
energy without entropy = -90.38820352 energy(sigma->0) = -90.37091635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.7670647E-03 (-0.1214912E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0431385 magnetization
Broyden mixing:
rms(total) = 0.13801E-02 rms(broyden)= 0.13794E-02
rms(prec ) = 0.19985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
6.2146 3.0891 2.5319 1.8891 1.0904 1.0904 1.1828 1.1828 1.2400 0.9651
0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2889.37210001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47766025
PAW double counting = 5747.03950091 -5685.59307306
entropy T*S EENTRO = 0.02593936
eigenvalues EBANDS = -561.09163701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36303982 eV
energy without entropy = -90.38897918 energy(sigma->0) = -90.37168628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2884370E-03 (-0.5501912E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0432536 magnetization
Broyden mixing:
rms(total) = 0.12430E-02 rms(broyden)= 0.12425E-02
rms(prec ) = 0.16732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
6.8292 3.6120 2.5572 2.1616 1.2678 1.1319 1.1319 0.9467 0.9467 1.0377
1.0377 1.0311 1.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2889.30483088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47362593
PAW double counting = 5746.84265767 -5685.39585935
entropy T*S EENTRO = 0.02591326
eigenvalues EBANDS = -561.15550463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36332826 eV
energy without entropy = -90.38924152 energy(sigma->0) = -90.37196601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1249704E-03 (-0.2183706E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0432663 magnetization
Broyden mixing:
rms(total) = 0.53074E-03 rms(broyden)= 0.53023E-03
rms(prec ) = 0.75760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
6.9803 3.7773 2.5376 2.2318 1.4860 1.0710 1.0710 1.0409 1.0409 1.1522
1.1522 1.0472 0.9177 0.8470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2889.29633457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47263455
PAW double counting = 5746.56156832 -5685.11471487
entropy T*S EENTRO = 0.02590962
eigenvalues EBANDS = -561.16318601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36345323 eV
energy without entropy = -90.38936284 energy(sigma->0) = -90.37208977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8006201E-04 (-0.1377344E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0432494 magnetization
Broyden mixing:
rms(total) = 0.33686E-03 rms(broyden)= 0.33650E-03
rms(prec ) = 0.48312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
7.5836 4.1533 2.5849 2.4823 1.5031 1.5031 1.0211 1.0211 1.0509 1.0509
1.1527 1.1527 0.9268 0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2889.29954070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47295063
PAW double counting = 5746.60245975 -5685.15561807
entropy T*S EENTRO = 0.02591756
eigenvalues EBANDS = -561.16037220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36353329 eV
energy without entropy = -90.38945085 energy(sigma->0) = -90.37217248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.5143024E-04 (-0.5513720E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0432214 magnetization
Broyden mixing:
rms(total) = 0.22471E-03 rms(broyden)= 0.22464E-03
rms(prec ) = 0.31158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9523
7.6586 4.5983 2.6391 2.6391 1.8070 1.0720 1.0720 1.4009 1.0430 1.0430
1.1764 1.1764 1.0513 0.9294 0.9651 0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2889.29138662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47277094
PAW double counting = 5746.60663604 -5685.15984255
entropy T*S EENTRO = 0.02591747
eigenvalues EBANDS = -561.16834974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36358472 eV
energy without entropy = -90.38950219 energy(sigma->0) = -90.37222388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2306446E-04 (-0.3974898E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0432390 magnetization
Broyden mixing:
rms(total) = 0.14452E-03 rms(broyden)= 0.14437E-03
rms(prec ) = 0.18949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9425
7.7398 4.8147 2.7796 2.2954 2.2954 1.0618 1.0618 1.4176 1.4176 1.0543
1.0543 1.1519 1.1519 0.9530 0.9530 0.9436 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2889.28575272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47258275
PAW double counting = 5746.49239600 -5685.04552938
entropy T*S EENTRO = 0.02591641
eigenvalues EBANDS = -561.17389057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36360778 eV
energy without entropy = -90.38952419 energy(sigma->0) = -90.37224659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5526323E-05 (-0.1093308E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0432390 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.51551854
-Hartree energ DENC = -2889.29253237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47299286
PAW double counting = 5746.51083603 -5685.06402691
entropy T*S EENTRO = 0.02591572
eigenvalues EBANDS = -561.16746839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36361331 eV
energy without entropy = -90.38952903 energy(sigma->0) = -90.37225189
--------------------------------------------------------------------------------------------------------
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 -79.6836 2 -79.5889 3 -79.6278 4 -79.6905 5 -93.1240
6 -93.0267 7 -92.9693 8 -92.6031 9 -39.6721 10 -39.6245
11 -39.5841 12 -39.5767 13 -39.5430 14 -39.4586 15 -39.5853
16 -39.5566 17 -39.6008 18 -44.1586
E-fermi : -5.7426 XC(G=0): -2.6543 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2856 2.00000
2 -24.0107 2.00000
3 -23.6423 2.00000
4 -23.3186 2.00000
5 -14.0378 2.00000
6 -13.3116 2.00000
7 -12.5231 2.00000
8 -11.4908 2.00000
9 -10.4612 2.00000
10 -9.9510 2.00000
11 -9.4124 2.00000
12 -9.2361 2.00000
13 -8.9613 2.00000
14 -8.7606 2.00000
15 -8.2508 2.00000
16 -8.0918 2.00000
17 -7.8284 2.00000
18 -7.4389 2.00000
19 -7.2364 2.00000
20 -7.0846 2.00000
21 -6.7006 2.00000
22 -6.3680 2.00009
23 -6.2683 2.00128
24 -6.0151 2.06610
25 -5.8831 1.92148
26 -0.0508 0.00000
27 0.2182 0.00000
28 0.4903 0.00000
29 0.6549 0.00000
30 0.8177 0.00000
31 1.1926 0.00000
32 1.4329 0.00000
33 1.4925 0.00000
34 1.6493 0.00000
35 1.6713 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2862 2.00000
2 -24.0112 2.00000
3 -23.6428 2.00000
4 -23.3190 2.00000
5 -14.0381 2.00000
6 -13.3120 2.00000
7 -12.5236 2.00000
8 -11.4914 2.00000
9 -10.4600 2.00000
10 -9.9521 2.00000
11 -9.4146 2.00000
12 -9.2360 2.00000
13 -8.9604 2.00000
14 -8.7613 2.00000
15 -8.2514 2.00000
16 -8.0923 2.00000
17 -7.8291 2.00000
18 -7.4393 2.00000
19 -7.2378 2.00000
20 -7.0861 2.00000
21 -6.7014 2.00000
22 -6.3688 2.00009
23 -6.2695 2.00124
24 -6.0102 2.06753
25 -5.8900 1.94423
26 0.1070 0.00000
27 0.2505 0.00000
28 0.4783 0.00000
29 0.6111 0.00000
30 0.7823 0.00000
31 0.9731 0.00000
32 1.3279 0.00000
33 1.4314 0.00000
34 1.6715 0.00000
35 1.7297 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2862 2.00000
2 -24.0111 2.00000
3 -23.6428 2.00000
4 -23.3190 2.00000
5 -14.0375 2.00000
6 -13.3118 2.00000
7 -12.5251 2.00000
8 -11.4917 2.00000
9 -10.4576 2.00000
10 -9.9519 2.00000
11 -9.4148 2.00000
12 -9.2404 2.00000
13 -8.9605 2.00000
14 -8.7578 2.00000
15 -8.2521 2.00000
16 -8.0937 2.00000
17 -7.8306 2.00000
18 -7.4383 2.00000
19 -7.2349 2.00000
20 -7.0886 2.00000
21 -6.6996 2.00000
22 -6.3693 2.00009
23 -6.2670 2.00132
24 -6.0153 2.06604
25 -5.8825 1.91944
26 0.0017 0.00000
27 0.2443 0.00000
28 0.4680 0.00000
29 0.6484 0.00000
30 0.9415 0.00000
31 1.0376 0.00000
32 1.1492 0.00000
33 1.5768 0.00000
34 1.6658 0.00000
35 1.6934 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2863 2.00000
2 -24.0112 2.00000
3 -23.6427 2.00000
4 -23.3190 2.00000
5 -14.0381 2.00000
6 -13.3117 2.00000
7 -12.5237 2.00000
8 -11.4915 2.00000
9 -10.4610 2.00000
10 -9.9515 2.00000
11 -9.4133 2.00000
12 -9.2370 2.00000
13 -8.9605 2.00000
14 -8.7624 2.00000
15 -8.2489 2.00000
16 -8.0944 2.00000
17 -7.8290 2.00000
18 -7.4388 2.00000
19 -7.2386 2.00000
20 -7.0852 2.00000
21 -6.6996 2.00000
22 -6.3686 2.00009
23 -6.2694 2.00125
24 -6.0162 2.06574
25 -5.8842 1.92528
26 0.0182 0.00000
27 0.2331 0.00000
28 0.5069 0.00000
29 0.6634 0.00000
30 0.7336 0.00000
31 1.1398 0.00000
32 1.2944 0.00000
33 1.5298 0.00000
34 1.5668 0.00000
35 1.7193 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2861 2.00000
2 -24.0111 2.00000
3 -23.6427 2.00000
4 -23.3190 2.00000
5 -14.0376 2.00000
6 -13.3117 2.00000
7 -12.5250 2.00000
8 -11.4919 2.00000
9 -10.4562 2.00000
10 -9.9526 2.00000
11 -9.4164 2.00000
12 -9.2397 2.00000
13 -8.9590 2.00000
14 -8.7579 2.00000
15 -8.2522 2.00000
16 -8.0938 2.00000
17 -7.8308 2.00000
18 -7.4382 2.00000
19 -7.2353 2.00000
20 -7.0894 2.00000
21 -6.6996 2.00000
22 -6.3693 2.00009
23 -6.2671 2.00132
24 -6.0099 2.06762
25 -5.8886 1.93982
26 0.1293 0.00000
27 0.2849 0.00000
28 0.5387 0.00000
29 0.5688 0.00000
30 0.8193 0.00000
31 1.0400 0.00000
32 1.2127 0.00000
33 1.3556 0.00000
34 1.4773 0.00000
35 1.6801 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2860 2.00000
2 -24.0111 2.00000
3 -23.6428 2.00000
4 -23.3191 2.00000
5 -14.0376 2.00000
6 -13.3116 2.00000
7 -12.5251 2.00000
8 -11.4918 2.00000
9 -10.4571 2.00000
10 -9.9520 2.00000
11 -9.4152 2.00000
12 -9.2407 2.00000
13 -8.9589 2.00000
14 -8.7590 2.00000
15 -8.2496 2.00000
16 -8.0958 2.00000
17 -7.8307 2.00000
18 -7.4379 2.00000
19 -7.2362 2.00000
20 -7.0884 2.00000
21 -6.6981 2.00000
22 -6.3694 2.00009
23 -6.2674 2.00131
24 -6.0157 2.06589
25 -5.8827 1.91998
26 0.0276 0.00000
27 0.2764 0.00000
28 0.4832 0.00000
29 0.6700 0.00000
30 0.8745 0.00000
31 1.0760 0.00000
32 1.2683 0.00000
33 1.3906 0.00000
34 1.5530 0.00000
35 1.6363 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2861 2.00000
2 -24.0111 2.00000
3 -23.6427 2.00000
4 -23.3191 2.00000
5 -14.0381 2.00000
6 -13.3118 2.00000
7 -12.5238 2.00000
8 -11.4915 2.00000
9 -10.4596 2.00000
10 -9.9522 2.00000
11 -9.4149 2.00000
12 -9.2363 2.00000
13 -8.9591 2.00000
14 -8.7623 2.00000
15 -8.2490 2.00000
16 -8.0945 2.00000
17 -7.8290 2.00000
18 -7.4386 2.00000
19 -7.2392 2.00000
20 -7.0860 2.00000
21 -6.6999 2.00000
22 -6.3689 2.00009
23 -6.2697 2.00124
24 -6.0105 2.06747
25 -5.8904 1.94563
26 0.1210 0.00000
27 0.2726 0.00000
28 0.5312 0.00000
29 0.6639 0.00000
30 0.8108 0.00000
31 1.0011 0.00000
32 1.2517 0.00000
33 1.4043 0.00000
34 1.5130 0.00000
35 1.6556 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2858 2.00000
2 -24.0107 2.00000
3 -23.6424 2.00000
4 -23.3187 2.00000
5 -14.0375 2.00000
6 -13.3113 2.00000
7 -12.5249 2.00000
8 -11.4916 2.00000
9 -10.4555 2.00000
10 -9.9524 2.00000
11 -9.4164 2.00000
12 -9.2397 2.00000
13 -8.9573 2.00000
14 -8.7587 2.00000
15 -8.2493 2.00000
16 -8.0955 2.00000
17 -7.8304 2.00000
18 -7.4368 2.00000
19 -7.2362 2.00000
20 -7.0887 2.00000
21 -6.6978 2.00000
22 -6.3690 2.00009
23 -6.2670 2.00132
24 -6.0097 2.06769
25 -5.8884 1.93911
26 0.1366 0.00000
27 0.3051 0.00000
28 0.5530 0.00000
29 0.5729 0.00000
30 0.9149 0.00000
31 1.1130 0.00000
32 1.2415 0.00000
33 1.3646 0.00000
34 1.3902 0.00000
35 1.7135 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.037 -0.015 0.007 0.047 0.019 -0.009
-16.762 20.568 0.047 0.019 -0.009 -0.060 -0.024 0.011
-0.037 0.047 -10.251 0.025 -0.047 12.663 -0.033 0.063
-0.015 0.019 0.025 -10.258 0.066 -0.033 12.671 -0.088
0.007 -0.009 -0.047 0.066 -10.331 0.063 -0.088 12.770
0.047 -0.060 12.663 -0.033 0.063 -15.561 0.045 -0.084
0.019 -0.024 -0.033 12.671 -0.088 0.045 -15.573 0.119
-0.009 0.011 0.063 -0.088 12.770 -0.084 0.119 -15.705
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.129 0.051 -0.023 0.052 0.021 -0.009
0.578 0.140 0.120 0.048 -0.023 0.023 0.009 -0.004
0.129 0.120 2.284 -0.049 0.095 0.288 -0.034 0.064
0.051 0.048 -0.049 2.302 -0.134 -0.034 0.297 -0.091
-0.023 -0.023 0.095 -0.134 2.443 0.064 -0.091 0.396
0.052 0.023 0.288 -0.034 0.064 0.041 -0.010 0.018
0.021 0.009 -0.034 0.297 -0.091 -0.010 0.045 -0.026
-0.009 -0.004 0.064 -0.091 0.396 0.018 -0.026 0.073
------------------------ 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 -91.01356 1016.12927 -7.60226 -6.27385 -146.80479 -646.49204
Hartree 678.89563 1424.52799 785.86848 -1.30163 -76.18429 -469.86528
E(xc) -204.36052 -203.51634 -204.51402 -0.09038 -0.21385 -0.34537
Local -1173.94672 -2986.88346 -1371.75610 -0.44146 211.61344 1105.60671
n-local 15.93134 16.91640 16.72935 -0.09193 -0.25994 0.50093
augment 7.71296 6.05158 7.97863 0.57815 0.59641 0.27645
Kinetic 756.35727 716.50670 763.66447 7.50151 10.81178 10.12197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8905360 -2.7348084 -2.0983996 -0.1195892 -0.4412371 -0.1966341
in kB -4.6311513 -4.3816480 -3.3620082 -0.1916031 -0.7069401 -0.3150427
external PRESSURE = -4.1249358 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
-----------------------------------------------------------------------------------------------
-.443E+02 0.172E+03 0.550E+02 0.472E+02 -.187E+03 -.610E+02 -.303E+01 0.152E+02 0.609E+01 0.130E-03 -.262E-03 0.232E-05
-.186E+02 -.406E+02 0.132E+03 0.150E+01 0.375E+02 -.141E+03 0.172E+02 0.298E+01 0.896E+01 0.977E-04 0.891E-04 -.114E-03
0.460E+02 0.799E+02 -.168E+03 -.390E+02 -.869E+02 0.186E+03 -.702E+01 0.730E+01 -.179E+02 -.141E-03 -.263E-03 0.178E-03
0.428E+01 -.142E+03 0.115E+02 0.301E+02 0.130E+03 -.235E+02 -.341E+02 0.120E+02 0.119E+02 -.977E-04 0.382E-03 0.827E-04
0.102E+03 0.144E+03 0.169E+01 -.105E+03 -.147E+03 -.211E+01 0.260E+01 0.219E+01 0.357E+00 -.451E-03 -.124E-03 0.364E-03
-.160E+03 0.637E+02 0.378E+02 0.164E+03 -.639E+02 -.378E+02 -.383E+01 0.990E-01 0.723E-01 0.347E-03 0.457E-03 -.342E-03
0.995E+02 -.571E+02 -.137E+03 -.102E+03 0.596E+02 0.140E+03 0.195E+01 -.286E+01 -.245E+01 -.451E-04 -.209E-03 0.731E-04
-.519E+02 -.145E+03 0.501E+02 0.528E+02 0.148E+03 -.508E+02 -.112E+01 -.333E+01 0.654E+00 -.575E-04 -.215E-03 0.112E-04
0.611E+01 0.450E+02 -.216E+02 -.590E+01 -.477E+02 0.231E+02 -.191E+00 0.279E+01 -.148E+01 -.424E-04 -.454E-04 -.987E-05
0.445E+02 0.152E+02 0.272E+02 -.469E+02 -.151E+02 -.290E+02 0.245E+01 -.104E+00 0.191E+01 -.473E-04 -.401E-04 0.243E-04
-.307E+02 0.266E+02 0.366E+02 0.320E+02 -.282E+02 -.390E+02 -.133E+01 0.158E+01 0.242E+01 0.523E-04 -.466E-04 0.266E-05
-.457E+02 0.117E+01 -.269E+02 0.479E+02 -.659E+00 0.293E+02 -.210E+01 -.528E+00 -.227E+01 0.493E-04 -.239E-04 -.318E-04
0.496E+02 -.840E+01 -.137E+02 -.527E+02 0.856E+01 0.138E+02 0.311E+01 -.205E+00 -.553E-01 -.940E-05 -.184E-04 0.102E-05
-.708E+01 -.167E+02 -.475E+02 0.842E+01 0.176E+02 0.505E+02 -.131E+01 -.803E+00 -.286E+01 -.795E-05 0.530E-05 0.284E-05
0.250E+02 -.303E+02 0.225E+02 -.277E+02 0.317E+02 -.233E+02 0.273E+01 -.128E+01 0.741E+00 0.479E-04 0.344E-04 0.258E-04
-.294E+02 -.192E+02 0.312E+02 0.316E+02 0.199E+02 -.337E+02 -.210E+01 -.579E+00 0.226E+01 -.135E-04 0.420E-04 0.118E-04
-.256E+02 -.291E+02 -.231E+02 0.267E+02 0.303E+02 0.259E+02 -.110E+01 -.120E+01 -.266E+01 -.334E-04 0.422E-04 -.425E-04
0.592E+02 -.867E+02 0.250E+02 -.640E+02 0.936E+02 -.276E+02 0.465E+01 -.668E+01 0.244E+01 -.419E-04 0.120E-03 -.119E-04
-----------------------------------------------------------------------------------------------
0.226E+02 -.266E+02 -.815E+01 0.000E+00 -.568E-13 -.107E-13 -.226E+02 0.266E+02 0.815E+01 -.264E-03 -.751E-04 0.228E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62245 2.52580 4.90824 -0.126680 -0.045452 0.051074
5.24972 4.89968 3.79265 0.034609 -0.077557 -0.054588
3.13356 3.51409 6.96031 -0.068363 0.267641 -0.102356
3.25189 6.05017 6.03998 0.248264 -0.101002 -0.066545
3.26345 2.34635 5.81192 -0.026554 -0.014338 -0.066797
5.82470 3.46640 4.31752 0.170124 -0.133905 0.051475
2.65574 5.07468 7.22972 -0.082114 -0.375811 0.231918
5.51700 6.52143 3.71337 -0.246517 0.083611 -0.019778
3.35054 1.02949 6.50681 0.011412 0.091574 -0.026212
2.07982 2.39801 4.89686 0.073478 0.002550 0.055053
6.44320 2.72640 3.18513 -0.039469 0.006593 -0.021163
6.82275 3.71913 5.39379 0.037150 -0.014355 0.070198
1.16640 5.17887 7.24728 0.006287 -0.037895 -0.011610
3.24412 5.44298 8.53399 0.035947 0.021519 0.145662
4.21296 7.15032 3.36403 0.031469 0.100848 0.002505
6.50841 6.79369 2.64451 0.110639 0.048791 -0.168809
6.05047 7.08795 4.98249 -0.005130 -0.048169 0.093530
2.70371 6.79975 5.78197 -0.164551 0.225356 -0.163555
-----------------------------------------------------------------------------------
total drift: -0.006403 -0.023859 -0.003334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3636133112 eV
energy without entropy= -90.3895290342 energy(sigma->0) = -90.37225189
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.235 2.977 0.005 4.217
3 1.237 2.968 0.005 4.209
4 1.244 2.956 0.011 4.211
5 0.670 0.953 0.306 1.929
6 0.670 0.965 0.315 1.950
7 0.675 0.962 0.299 1.936
8 0.688 0.982 0.206 1.876
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.155
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.18 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.825
User time (sec): 160.905
System time (sec): 0.920
Elapsed time (sec): 162.047
Maximum memory used (kb): 891608.
Average memory used (kb): N/A
Minor page faults: 145090
Major page faults: 0
Voluntary context switches: 5550