./iterations/neb0_image03_iter161_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 03:59:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.460 0.259 0.493- 6 1.63 5 1.64
2 0.527 0.492 0.375- 6 1.64 8 1.66
3 0.309 0.351 0.699- 7 1.64 5 1.65
4 0.324 0.607 0.613- 18 0.96 7 1.66
5 0.325 0.234 0.583- 10 1.48 9 1.48 1 1.64 3 1.65
6 0.581 0.349 0.433- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.263 0.505 0.729- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.557 0.655 0.366- 17 1.49 15 1.50 16 1.50 2 1.66
9 0.338 0.102 0.648- 5 1.48
10 0.208 0.240 0.492- 5 1.48
11 0.641 0.273 0.319- 6 1.49
12 0.684 0.374 0.539- 6 1.50
13 0.114 0.517 0.726- 7 1.50
14 0.321 0.539 0.862- 7 1.49
15 0.428 0.722 0.329- 8 1.50
16 0.660 0.681 0.260- 8 1.50
17 0.608 0.709 0.495- 8 1.49
18 0.262 0.665 0.570- 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)
0.459760990 0.258595330 0.493240680
0.526803060 0.491968220 0.374546400
0.309437700 0.350509920 0.699304940
0.324443640 0.607073230 0.613498250
0.324689800 0.234448890 0.582755120
0.581479890 0.348964350 0.432635590
0.263376670 0.504576940 0.729266150
0.556625070 0.654599970 0.366090760
0.337625490 0.102109150 0.648377360
0.207725830 0.239733910 0.492031300
0.641002370 0.272992940 0.319028680
0.684017790 0.374281990 0.538890020
0.114341970 0.517239560 0.725763340
0.321483150 0.539093730 0.861705510
0.428120000 0.721830900 0.328815270
0.659570700 0.680505380 0.260100570
0.607760180 0.708949370 0.495393660
0.261821880 0.665044260 0.569614210
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)
0.45976099 0.25859533 0.49324068
0.52680306 0.49196822 0.37454640
0.30943770 0.35050992 0.69930494
0.32444364 0.60707323 0.61349825
0.32468980 0.23444889 0.58275512
0.58147989 0.34896435 0.43263559
0.26337667 0.50457694 0.72926615
0.55662507 0.65459997 0.36609076
0.33762549 0.10210915 0.64837736
0.20772583 0.23973391 0.49203130
0.64100237 0.27299294 0.31902868
0.68401779 0.37428199 0.53889002
0.11434197 0.51723956 0.72576334
0.32148315 0.53909373 0.86170551
0.42812000 0.72183090 0.32881527
0.65957070 0.68050538 0.26010057
0.60776018 0.70894937 0.49539366
0.26182188 0.66504426 0.56961421
position of ions in cartesian coordinates (Angst):
4.59760990 2.58595330 4.93240680
5.26803060 4.91968220 3.74546400
3.09437700 3.50509920 6.99304940
3.24443640 6.07073230 6.13498250
3.24689800 2.34448890 5.82755120
5.81479890 3.48964350 4.32635590
2.63376670 5.04576940 7.29266150
5.56625070 6.54599970 3.66090760
3.37625490 1.02109150 6.48377360
2.07725830 2.39733910 4.92031300
6.41002370 2.72992940 3.19028680
6.84017790 3.74281990 5.38890020
1.14341970 5.17239560 7.25763340
3.21483150 5.39093730 8.61705510
4.28120000 7.21830900 3.28815270
6.59570700 6.80505380 2.60100570
6.07760180 7.08949370 4.95393660
2.61821880 6.65044260 5.69614210
--------------------------------------------------------------------------------------------------------
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 1344
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) : 0.3646999E+03 (-0.1432353E+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 = 891.84755294
-Hartree energ DENC = -2686.24257467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82957275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00556780
eigenvalues EBANDS = -273.45394488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.69985633 eV
energy without entropy = 364.70542413 energy(sigma->0) = 364.70171227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3644373E+03 (-0.3541349E+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 = 891.84755294
-Hartree energ DENC = -2686.24257467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82957275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00380166
eigenvalues EBANDS = -637.90063864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.26253203 eV
energy without entropy = 0.25873038 energy(sigma->0) = 0.26126482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9641652E+02 (-0.9611486E+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 = 891.84755294
-Hartree energ DENC = -2686.24257467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82957275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02583271
eigenvalues EBANDS = -734.33918796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.15398624 eV
energy without entropy = -96.17981895 energy(sigma->0) = -96.16259714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4088566E+01 (-0.4078555E+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 = 891.84755294
-Hartree energ DENC = -2686.24257467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82957275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02889355
eigenvalues EBANDS = -738.43081458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24255202 eV
energy without entropy = -100.27144557 energy(sigma->0) = -100.25218320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8007624E-01 (-0.8004095E-01)
number of electron 50.0000111 magnetization
augmentation part 2.6744888 magnetization
Broyden mixing:
rms(total) = 0.22214E+01 rms(broyden)= 0.22204E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2686.24257467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82957275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02862053
eigenvalues EBANDS = -738.51061780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32262826 eV
energy without entropy = -100.35124878 energy(sigma->0) = -100.33216843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8627128E+01 (-0.3095117E+01)
number of electron 50.0000097 magnetization
augmentation part 2.1128070 magnetization
Broyden mixing:
rms(total) = 0.11664E+01 rms(broyden)= 0.11661E+01
rms(prec ) = 0.13018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2789.71952931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57653944
PAW double counting = 3101.83867106 -3040.25194390
entropy T*S EENTRO = 0.02969040
eigenvalues EBANDS = -631.65163202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69550021 eV
energy without entropy = -91.72519060 energy(sigma->0) = -91.70539701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8342866E+00 (-0.1832909E+00)
number of electron 50.0000095 magnetization
augmentation part 2.0252126 magnetization
Broyden mixing:
rms(total) = 0.48311E+00 rms(broyden)= 0.48304E+00
rms(prec ) = 0.59209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1393 1.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2816.62105856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68575239
PAW double counting = 4721.93273422 -4660.45776191
entropy T*S EENTRO = 0.02817720
eigenvalues EBANDS = -605.91176104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86121357 eV
energy without entropy = -90.88939078 energy(sigma->0) = -90.87060597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3963320E+00 (-0.5436773E-01)
number of electron 50.0000095 magnetization
augmentation part 2.0476552 magnetization
Broyden mixing:
rms(total) = 0.16805E+00 rms(broyden)= 0.16804E+00
rms(prec ) = 0.23327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.1850 1.1034 1.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2832.07673317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92933189
PAW double counting = 5434.00033454 -5372.52950261
entropy T*S EENTRO = 0.02674476
eigenvalues EBANDS = -591.29776115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46488160 eV
energy without entropy = -90.49162636 energy(sigma->0) = -90.47379652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9651302E-01 (-0.1395472E-01)
number of electron 50.0000094 magnetization
augmentation part 2.0516569 magnetization
Broyden mixing:
rms(total) = 0.43356E-01 rms(broyden)= 0.43333E-01
rms(prec ) = 0.90529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
2.3501 1.1233 1.1233 1.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2848.34777247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95850582
PAW double counting = 5733.12533095 -5671.71036649
entropy T*S EENTRO = 0.02638563
eigenvalues EBANDS = -575.90315615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36836858 eV
energy without entropy = -90.39475421 energy(sigma->0) = -90.37716379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8140403E-02 (-0.4153641E-02)
number of electron 50.0000094 magnetization
augmentation part 2.0413747 magnetization
Broyden mixing:
rms(total) = 0.32495E-01 rms(broyden)= 0.32483E-01
rms(prec ) = 0.59432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
2.3462 2.3462 0.9411 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2856.70041192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30886901
PAW double counting = 5767.07820033 -5705.67762486
entropy T*S EENTRO = 0.02645923
eigenvalues EBANDS = -567.87842410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36022818 eV
energy without entropy = -90.38668741 energy(sigma->0) = -90.36904792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4573930E-02 (-0.9628593E-03)
number of electron 50.0000094 magnetization
augmentation part 2.0466539 magnetization
Broyden mixing:
rms(total) = 0.13741E-01 rms(broyden)= 0.13731E-01
rms(prec ) = 0.32840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
2.4918 2.4918 1.1660 1.1660 0.8824 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2858.86959941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27651340
PAW double counting = 5705.59702933 -5644.15438248
entropy T*S EENTRO = 0.02670502
eigenvalues EBANDS = -565.72377209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36480211 eV
energy without entropy = -90.39150712 energy(sigma->0) = -90.37370378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2132539E-02 (-0.3197193E-03)
number of electron 50.0000094 magnetization
augmentation part 2.0468424 magnetization
Broyden mixing:
rms(total) = 0.13659E-01 rms(broyden)= 0.13658E-01
rms(prec ) = 0.25362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
2.7898 2.4949 0.8998 1.1385 1.1385 1.0521 1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2861.10498071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34567230
PAW double counting = 5708.88728148 -5647.43998654
entropy T*S EENTRO = 0.02662160
eigenvalues EBANDS = -563.56424691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36693465 eV
energy without entropy = -90.39355625 energy(sigma->0) = -90.37580851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3799259E-02 (-0.3386358E-03)
number of electron 50.0000094 magnetization
augmentation part 2.0434868 magnetization
Broyden mixing:
rms(total) = 0.77609E-02 rms(broyden)= 0.77523E-02
rms(prec ) = 0.15723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
3.4461 2.3140 2.3140 1.1413 1.1413 0.9471 0.9048 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2862.87605527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38980297
PAW double counting = 5713.41841913 -5651.97092440
entropy T*S EENTRO = 0.02649410
eigenvalues EBANDS = -561.84117456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37073391 eV
energy without entropy = -90.39722800 energy(sigma->0) = -90.37956527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3791629E-02 (-0.1178369E-03)
number of electron 50.0000094 magnetization
augmentation part 2.0438174 magnetization
Broyden mixing:
rms(total) = 0.71761E-02 rms(broyden)= 0.71751E-02
rms(prec ) = 0.10827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
4.3290 2.4321 2.4321 1.1739 1.1739 0.9662 0.8926 0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2864.02486331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40317600
PAW double counting = 5711.40689622 -5649.95303936
entropy T*S EENTRO = 0.02651370
eigenvalues EBANDS = -560.71591291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37452553 eV
energy without entropy = -90.40103924 energy(sigma->0) = -90.38336344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1801805E-02 (-0.5007001E-04)
number of electron 50.0000094 magnetization
augmentation part 2.0441991 magnetization
Broyden mixing:
rms(total) = 0.25133E-02 rms(broyden)= 0.25109E-02
rms(prec ) = 0.52310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
5.4210 2.6225 2.2709 1.4557 1.1515 1.1515 0.9463 0.9463 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2864.28639710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40004196
PAW double counting = 5706.92079450 -5645.46743663
entropy T*S EENTRO = 0.02653831
eigenvalues EBANDS = -560.45257252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37632734 eV
energy without entropy = -90.40286565 energy(sigma->0) = -90.38517344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1988151E-02 (-0.4478357E-04)
number of electron 50.0000094 magnetization
augmentation part 2.0447674 magnetization
Broyden mixing:
rms(total) = 0.30341E-02 rms(broyden)= 0.30317E-02
rms(prec ) = 0.44190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
5.6900 2.7607 2.3009 1.4649 0.9830 0.9830 1.1162 1.1162 0.9507 0.9807
0.9807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2864.26828418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38848578
PAW double counting = 5704.17352076 -5642.71997834
entropy T*S EENTRO = 0.02657802
eigenvalues EBANDS = -560.46134166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37831549 eV
energy without entropy = -90.40489351 energy(sigma->0) = -90.38717483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5927557E-03 (-0.5666194E-05)
number of electron 50.0000094 magnetization
augmentation part 2.0448536 magnetization
Broyden mixing:
rms(total) = 0.21847E-02 rms(broyden)= 0.21843E-02
rms(prec ) = 0.31776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
6.1496 2.9041 2.1270 2.1270 1.0977 1.0977 1.1672 1.1672 0.9643 0.9643
0.9680 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2864.27165188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38603404
PAW double counting = 5705.08052220 -5643.62689366
entropy T*S EENTRO = 0.02658777
eigenvalues EBANDS = -560.45621085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37890825 eV
energy without entropy = -90.40549601 energy(sigma->0) = -90.38777083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.5679565E-03 (-0.1289006E-04)
number of electron 50.0000094 magnetization
augmentation part 2.0448882 magnetization
Broyden mixing:
rms(total) = 0.13634E-02 rms(broyden)= 0.13619E-02
rms(prec ) = 0.19337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8440
6.6487 3.3965 2.4779 2.1826 1.0847 1.0847 1.1586 1.1586 1.0872 0.9123
0.9123 0.9338 0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2864.24925934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38320145
PAW double counting = 5706.25672278 -5644.80321571
entropy T*S EENTRO = 0.02656847
eigenvalues EBANDS = -560.47619798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37947620 eV
energy without entropy = -90.40604467 energy(sigma->0) = -90.38833236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2121275E-03 (-0.3607259E-05)
number of electron 50.0000094 magnetization
augmentation part 2.0446208 magnetization
Broyden mixing:
rms(total) = 0.45436E-03 rms(broyden)= 0.45323E-03
rms(prec ) = 0.73025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
7.0680 3.8169 2.6153 2.1807 1.5653 1.0902 1.0902 1.1444 1.1444 0.9481
0.9481 0.9935 0.8620 0.8620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2864.30079597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38573477
PAW double counting = 5707.92108154 -5646.46839627
entropy T*S EENTRO = 0.02656677
eigenvalues EBANDS = -560.42658330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37968833 eV
energy without entropy = -90.40625510 energy(sigma->0) = -90.38854392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1155692E-03 (-0.1711166E-05)
number of electron 50.0000094 magnetization
augmentation part 2.0445525 magnetization
Broyden mixing:
rms(total) = 0.44114E-03 rms(broyden)= 0.44089E-03
rms(prec ) = 0.61320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8971
7.3569 4.2002 2.6582 2.2212 1.8396 1.0579 1.0579 1.1907 1.1907 0.9716
0.9716 1.0353 0.9136 0.8957 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2864.30424994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38609379
PAW double counting = 5708.29005880 -5646.83728146
entropy T*S EENTRO = 0.02656499
eigenvalues EBANDS = -560.42369421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37980390 eV
energy without entropy = -90.40636889 energy(sigma->0) = -90.38865890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5675731E-04 (-0.6064560E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0445320 magnetization
Broyden mixing:
rms(total) = 0.27836E-03 rms(broyden)= 0.27833E-03
rms(prec ) = 0.37126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9708
7.7267 4.6597 2.6911 2.6911 1.8742 1.7375 1.0981 1.0981 0.9697 0.9697
1.1487 1.1487 0.8919 0.8919 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2864.29146578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38562657
PAW double counting = 5707.88154121 -5646.42869936
entropy T*S EENTRO = 0.02656710
eigenvalues EBANDS = -560.43613453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37986066 eV
energy without entropy = -90.40642775 energy(sigma->0) = -90.38871635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3351644E-04 (-0.8252473E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0445923 magnetization
Broyden mixing:
rms(total) = 0.31876E-03 rms(broyden)= 0.31857E-03
rms(prec ) = 0.40556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
7.7918 4.6453 2.6808 2.6808 1.8385 1.8385 1.0699 1.0699 1.1998 1.1998
0.9879 0.9879 0.9753 0.9753 0.9613 0.9206 0.8265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2864.27278397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38471760
PAW double counting = 5707.18905987 -5645.73598549
entropy T*S EENTRO = 0.02656842
eigenvalues EBANDS = -560.45417473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37989417 eV
energy without entropy = -90.40646259 energy(sigma->0) = -90.38875031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2824841E-05 (-0.1186015E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0445923 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.84755294
-Hartree energ DENC = -2864.27578238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38488129
PAW double counting = 5707.17982468 -5645.72673587
entropy T*S EENTRO = 0.02656819
eigenvalues EBANDS = -560.45135703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37989700 eV
energy without entropy = -90.40646519 energy(sigma->0) = -90.38875306
--------------------------------------------------------------------------------------------------------
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 -79.7286 2 -79.5932 3 -79.6050 4 -79.5577 5 -93.1424
6 -93.0732 7 -92.9078 8 -92.6875 9 -39.7505 10 -39.7189
11 -39.5577 12 -39.6183 13 -39.4645 14 -39.4293 15 -39.6287
16 -39.5577 17 -39.6089 18 -44.0807
E-fermi : -5.7735 XC(G=0): -2.6631 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2053 2.00000
2 -23.9813 2.00000
3 -23.6105 2.00000
4 -23.3257 2.00000
5 -14.0792 2.00000
6 -13.2732 2.00000
7 -12.5025 2.00000
8 -11.4773 2.00000
9 -10.4576 2.00000
10 -9.9052 2.00000
11 -9.4293 2.00000
12 -9.2043 2.00000
13 -8.9779 2.00000
14 -8.7610 2.00000
15 -8.2183 2.00000
16 -8.0727 2.00000
17 -7.8390 2.00000
18 -7.4672 2.00000
19 -7.2032 2.00000
20 -6.9237 2.00000
21 -6.6712 2.00000
22 -6.3997 2.00009
23 -6.2853 2.00177
24 -6.0276 2.07030
25 -5.9129 1.91766
26 -0.0493 0.00000
27 0.1897 0.00000
28 0.5558 0.00000
29 0.6236 0.00000
30 0.7975 0.00000
31 1.1499 0.00000
32 1.4453 0.00000
33 1.5004 0.00000
34 1.6526 0.00000
35 1.6658 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2058 2.00000
2 -23.9818 2.00000
3 -23.6110 2.00000
4 -23.3262 2.00000
5 -14.0794 2.00000
6 -13.2736 2.00000
7 -12.5030 2.00000
8 -11.4778 2.00000
9 -10.4565 2.00000
10 -9.9064 2.00000
11 -9.4313 2.00000
12 -9.2041 2.00000
13 -8.9770 2.00000
14 -8.7618 2.00000
15 -8.2190 2.00000
16 -8.0732 2.00000
17 -7.8397 2.00000
18 -7.4673 2.00000
19 -7.2048 2.00000
20 -6.9254 2.00000
21 -6.6719 2.00000
22 -6.4007 2.00009
23 -6.2864 2.00172
24 -6.0228 2.07077
25 -5.9197 1.94056
26 0.0975 0.00000
27 0.2651 0.00000
28 0.5013 0.00000
29 0.6045 0.00000
30 0.7403 0.00000
31 0.9663 0.00000
32 1.2855 0.00000
33 1.4460 0.00000
34 1.6580 0.00000
35 1.7410 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2058 2.00000
2 -23.9819 2.00000
3 -23.6110 2.00000
4 -23.3262 2.00000
5 -14.0790 2.00000
6 -13.2734 2.00000
7 -12.5041 2.00000
8 -11.4780 2.00000
9 -10.4544 2.00000
10 -9.9065 2.00000
11 -9.4321 2.00000
12 -9.2073 2.00000
13 -8.9765 2.00000
14 -8.7583 2.00000
15 -8.2192 2.00000
16 -8.0753 2.00000
17 -7.8410 2.00000
18 -7.4684 2.00000
19 -7.2029 2.00000
20 -6.9277 2.00000
21 -6.6708 2.00000
22 -6.4007 2.00009
23 -6.2813 2.00194
24 -6.0284 2.07020
25 -5.9123 1.91580
26 -0.0012 0.00000
27 0.2365 0.00000
28 0.4808 0.00000
29 0.6650 0.00000
30 0.9360 0.00000
31 1.0344 0.00000
32 1.1226 0.00000
33 1.5730 0.00000
34 1.6362 0.00000
35 1.6905 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2060 2.00000
2 -23.9818 2.00000
3 -23.6110 2.00000
4 -23.3261 2.00000
5 -14.0795 2.00000
6 -13.2733 2.00000
7 -12.5031 2.00000
8 -11.4779 2.00000
9 -10.4575 2.00000
10 -9.9057 2.00000
11 -9.4301 2.00000
12 -9.2054 2.00000
13 -8.9767 2.00000
14 -8.7629 2.00000
15 -8.2164 2.00000
16 -8.0754 2.00000
17 -7.8394 2.00000
18 -7.4676 2.00000
19 -7.2057 2.00000
20 -6.9239 2.00000
21 -6.6705 2.00000
22 -6.4004 2.00009
23 -6.2863 2.00173
24 -6.0290 2.07012
25 -5.9136 1.92010
26 0.0104 0.00000
27 0.2130 0.00000
28 0.5084 0.00000
29 0.6881 0.00000
30 0.7472 0.00000
31 1.1243 0.00000
32 1.2622 0.00000
33 1.5184 0.00000
34 1.5298 0.00000
35 1.7367 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2058 2.00000
2 -23.9818 2.00000
3 -23.6110 2.00000
4 -23.3262 2.00000
5 -14.0790 2.00000
6 -13.2734 2.00000
7 -12.5041 2.00000
8 -11.4782 2.00000
9 -10.4530 2.00000
10 -9.9072 2.00000
11 -9.4336 2.00000
12 -9.2066 2.00000
13 -8.9751 2.00000
14 -8.7586 2.00000
15 -8.2194 2.00000
16 -8.0754 2.00000
17 -7.8411 2.00000
18 -7.4679 2.00000
19 -7.2036 2.00000
20 -6.9286 2.00000
21 -6.6706 2.00000
22 -6.4008 2.00009
23 -6.2814 2.00193
24 -6.0230 2.07076
25 -5.9183 1.93612
26 0.1316 0.00000
27 0.2836 0.00000
28 0.5237 0.00000
29 0.6186 0.00000
30 0.8080 0.00000
31 1.0113 0.00000
32 1.2018 0.00000
33 1.3423 0.00000
34 1.4542 0.00000
35 1.6801 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2057 2.00000
2 -23.9817 2.00000
3 -23.6111 2.00000
4 -23.3262 2.00000
5 -14.0791 2.00000
6 -13.2732 2.00000
7 -12.5043 2.00000
8 -11.4781 2.00000
9 -10.4540 2.00000
10 -9.9065 2.00000
11 -9.4324 2.00000
12 -9.2079 2.00000
13 -8.9746 2.00000
14 -8.7597 2.00000
15 -8.2167 2.00000
16 -8.0775 2.00000
17 -7.8408 2.00000
18 -7.4683 2.00000
19 -7.2047 2.00000
20 -6.9271 2.00000
21 -6.6695 2.00000
22 -6.4008 2.00009
23 -6.2814 2.00194
24 -6.0291 2.07010
25 -5.9122 1.91545
26 0.0174 0.00000
27 0.2484 0.00000
28 0.5482 0.00000
29 0.6755 0.00000
30 0.8615 0.00000
31 1.0514 0.00000
32 1.2584 0.00000
33 1.3743 0.00000
34 1.5552 0.00000
35 1.6275 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2058 2.00000
2 -23.9818 2.00000
3 -23.6110 2.00000
4 -23.3262 2.00000
5 -14.0795 2.00000
6 -13.2733 2.00000
7 -12.5033 2.00000
8 -11.4778 2.00000
9 -10.4562 2.00000
10 -9.9064 2.00000
11 -9.4315 2.00000
12 -9.2047 2.00000
13 -8.9753 2.00000
14 -8.7631 2.00000
15 -8.2165 2.00000
16 -8.0754 2.00000
17 -7.8394 2.00000
18 -7.4669 2.00000
19 -7.2065 2.00000
20 -6.9248 2.00000
21 -6.6707 2.00000
22 -6.4008 2.00009
23 -6.2864 2.00172
24 -6.0232 2.07074
25 -5.9198 1.94086
26 0.1032 0.00000
27 0.2915 0.00000
28 0.5519 0.00000
29 0.6356 0.00000
30 0.7923 0.00000
31 1.0164 0.00000
32 1.2407 0.00000
33 1.3938 0.00000
34 1.4766 0.00000
35 1.6746 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2053 2.00000
2 -23.9814 2.00000
3 -23.6106 2.00000
4 -23.3258 2.00000
5 -14.0790 2.00000
6 -13.2729 2.00000
7 -12.5041 2.00000
8 -11.4778 2.00000
9 -10.4523 2.00000
10 -9.9070 2.00000
11 -9.4336 2.00000
12 -9.2068 2.00000
13 -8.9731 2.00000
14 -8.7596 2.00000
15 -8.2163 2.00000
16 -8.0771 2.00000
17 -7.8406 2.00000
18 -7.4669 2.00000
19 -7.2049 2.00000
20 -6.9275 2.00000
21 -6.6689 2.00000
22 -6.4006 2.00009
23 -6.2811 2.00195
24 -6.0230 2.07076
25 -5.9177 1.93429
26 0.1330 0.00000
27 0.2926 0.00000
28 0.5375 0.00000
29 0.6438 0.00000
30 0.8958 0.00000
31 1.0960 0.00000
32 1.2281 0.00000
33 1.3517 0.00000
34 1.3940 0.00000
35 1.6836 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
13.688 -16.772 -0.033 -0.014 0.006 0.041 0.017 -0.007
-16.772 20.581 0.042 0.018 -0.007 -0.053 -0.022 0.009
-0.033 0.042 -10.258 0.027 -0.050 12.672 -0.035 0.066
-0.014 0.018 0.027 -10.266 0.067 -0.035 12.683 -0.089
0.006 -0.007 -0.050 0.067 -10.341 0.066 -0.089 12.783
0.041 -0.053 12.672 -0.035 0.066 -15.574 0.048 -0.089
0.017 -0.022 -0.035 12.683 -0.089 0.048 -15.588 0.120
-0.007 0.009 0.066 -0.089 12.783 -0.089 0.120 -15.723
total augmentation occupancy for first ion, spin component: 1
3.028 0.582 0.114 0.047 -0.019 0.046 0.019 -0.008
0.582 0.140 0.106 0.045 -0.019 0.020 0.009 -0.003
0.114 0.106 2.286 -0.053 0.099 0.287 -0.036 0.067
0.047 0.045 -0.053 2.307 -0.138 -0.036 0.298 -0.092
-0.019 -0.019 0.099 -0.138 2.451 0.067 -0.092 0.399
0.046 0.020 0.287 -0.036 0.067 0.041 -0.010 0.019
0.019 0.009 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.008 -0.003 0.067 -0.092 0.399 0.019 -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 -87.24587 956.96966 22.12169 15.43668 -157.48513 -623.42121
Hartree 673.44519 1388.24098 802.60332 10.21404 -77.68039 -461.70590
E(xc) -204.20695 -203.51083 -204.34350 -0.03529 -0.25031 -0.28935
Local -1168.94867 -2898.08636 -1414.44615 -31.49257 221.59921 1078.26662
n-local 15.57467 16.75268 16.47801 -0.37083 -0.40924 0.84005
augment 7.58553 6.45846 7.78229 0.48044 0.74482 0.00105
Kinetic 753.28940 722.57819 759.12717 5.36075 13.17465 6.28177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9736476 -3.0641640 -3.1441144 -0.4067842 -0.3063881 -0.0269729
in kB -4.7643107 -4.9093340 -5.0374289 -0.6517405 -0.4908881 -0.0432154
external PRESSURE = -4.9036912 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.163E+03 0.533E+02 0.454E+02 -.177E+03 -.589E+02 -.239E+01 0.134E+02 0.564E+01 0.364E-04 -.526E-03 0.874E-04
-.152E+02 -.413E+02 0.131E+03 -.152E+01 0.382E+02 -.141E+03 0.168E+02 0.323E+01 0.101E+02 0.700E-04 0.239E-04 -.155E-03
0.474E+02 0.842E+02 -.163E+03 -.407E+02 -.923E+02 0.180E+03 -.658E+01 0.769E+01 -.169E+02 -.114E-03 -.356E-03 0.361E-03
-.768E+01 -.151E+03 -.586E+00 0.457E+02 0.146E+03 -.228E+01 -.376E+02 0.451E+01 0.317E+01 -.642E-03 0.499E-03 0.806E-04
0.100E+03 0.145E+03 0.168E+01 -.103E+03 -.148E+03 -.256E+01 0.269E+01 0.273E+01 0.107E+01 -.683E-03 -.206E-04 0.752E-03
-.158E+03 0.629E+02 0.336E+02 0.162E+03 -.634E+02 -.341E+02 -.371E+01 0.513E+00 0.420E+00 0.777E-03 -.229E-03 -.139E-03
0.978E+02 -.589E+02 -.137E+03 -.100E+03 0.607E+02 0.139E+03 0.210E+01 -.153E+01 -.200E+01 -.110E-03 -.701E-03 0.210E-03
-.512E+02 -.142E+03 0.492E+02 0.522E+02 0.145E+03 -.494E+02 -.110E+01 -.349E+01 0.835E-01 0.661E-04 0.622E-03 -.298E-04
0.485E+01 0.455E+02 -.206E+02 -.457E+01 -.484E+02 0.221E+02 -.294E+00 0.288E+01 -.142E+01 -.554E-04 -.692E-04 0.147E-04
0.445E+02 0.154E+02 0.275E+02 -.472E+02 -.152E+02 -.296E+02 0.252E+01 -.117E+00 0.197E+01 -.820E-04 -.474E-04 0.227E-04
-.300E+02 0.274E+02 0.363E+02 0.312E+02 -.290E+02 -.387E+02 -.126E+01 0.160E+01 0.242E+01 0.837E-04 -.953E-04 -.100E-04
-.453E+02 0.116E+01 -.263E+02 0.473E+02 -.663E+00 0.285E+02 -.212E+01 -.514E+00 -.219E+01 0.103E-03 -.535E-04 0.925E-05
0.497E+02 -.872E+01 -.125E+02 -.527E+02 0.892E+01 0.125E+02 0.308E+01 -.256E+00 0.661E-01 -.452E-04 -.285E-04 0.428E-05
-.676E+01 -.157E+02 -.472E+02 0.798E+01 0.164E+02 0.500E+02 -.126E+01 -.740E+00 -.284E+01 -.909E-05 -.106E-04 0.407E-04
0.242E+02 -.300E+02 0.215E+02 -.267E+02 0.314E+02 -.222E+02 0.263E+01 -.137E+01 0.774E+00 0.685E-05 0.961E-04 0.143E-04
-.295E+02 -.184E+02 0.301E+02 0.315E+02 0.189E+02 -.322E+02 -.209E+01 -.532E+00 0.216E+01 0.948E-05 0.807E-04 -.126E-04
-.247E+02 -.285E+02 -.234E+02 0.257E+02 0.296E+02 0.261E+02 -.104E+01 -.114E+01 -.270E+01 -.138E-04 0.946E-04 -.172E-04
0.672E+02 -.724E+02 0.427E+02 -.730E+02 0.779E+02 -.471E+02 0.544E+01 -.532E+01 0.407E+01 -.225E-03 0.235E-03 -.110E-03
-----------------------------------------------------------------------------------------------
0.242E+02 -.216E+02 -.378E+01 -.114E-12 0.853E-13 -.142E-13 -.242E+02 0.216E+02 0.379E+01 -.826E-03 -.485E-03 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59761 2.58595 4.93241 -0.023192 -0.045094 0.012026
5.26803 4.91968 3.74546 0.075137 0.116560 0.023078
3.09438 3.50510 6.99305 0.099599 -0.464172 -0.264383
3.24444 6.07073 6.13498 0.390386 -0.312330 0.303581
3.24690 2.34449 5.82755 0.112579 0.344780 0.195158
5.81480 3.48964 4.32636 0.245903 -0.005242 -0.117762
2.63377 5.04577 7.29266 -0.163979 0.345916 0.066481
5.56625 6.54600 3.66091 -0.133564 -0.027700 -0.078164
3.37625 1.02109 6.48377 -0.010360 -0.008705 0.075241
2.07726 2.39734 4.92031 -0.144009 -0.014418 -0.091185
6.41002 2.72993 3.19029 -0.036768 -0.015606 0.053770
6.84018 3.74282 5.38890 -0.104897 -0.017829 -0.012237
1.14342 5.17240 7.25763 0.049302 -0.056517 0.070265
3.21483 5.39094 8.61706 -0.038401 -0.012269 -0.042558
4.28120 7.21831 3.28815 0.122829 -0.022604 0.031514
6.59571 6.80505 2.60101 -0.090381 -0.019224 0.045364
6.07760 7.08949 4.95394 -0.014116 -0.051469 0.001086
2.61822 6.65044 5.69614 -0.336067 0.265926 -0.271274
-----------------------------------------------------------------------------------
total drift: 0.010234 -0.007329 0.009162
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3798969976 eV
energy without entropy= -90.4064651870 energy(sigma->0) = -90.38875306
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.004 4.222
2 1.235 2.969 0.005 4.210
3 1.236 2.973 0.005 4.214
4 1.243 2.954 0.011 4.208
5 0.671 0.956 0.305 1.932
6 0.669 0.959 0.313 1.941
7 0.674 0.962 0.301 1.936
8 0.686 0.970 0.199 1.855
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 161.771
User time (sec): 160.959
System time (sec): 0.812
Elapsed time (sec): 161.805
Maximum memory used (kb): 886100.
Average memory used (kb): N/A
Minor page faults: 181195
Major page faults: 0
Voluntary context switches: 2668