iterations/neb0_image07_iter155_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 03:43:01
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 0.471 0.241 0.492- 6 1.64 5 1.65
2 0.599 0.468 0.419- 6 1.65 8 1.66
3 0.308 0.348 0.681- 5 1.65 7 1.65
4 0.354 0.547 0.509- 7 1.65 8 1.65
5 0.332 0.222 0.578- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.616 0.307 0.451- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.292 0.511 0.657- 13 1.50 14 1.50 4 1.65 3 1.65
8 0.496 0.595 0.440- 16 1.49 17 1.49 4 1.65 2 1.66
9 0.340 0.100 0.661- 5 1.48
10 0.221 0.215 0.479- 5 1.49
11 0.664 0.235 0.330- 6 1.49
12 0.712 0.283 0.563- 6 1.50
13 0.146 0.548 0.658- 7 1.50
14 0.371 0.587 0.759- 7 1.50
15 0.349 0.887 0.488- 18 0.74
16 0.450 0.658 0.314- 8 1.49
17 0.569 0.691 0.528- 8 1.49
18 0.319 0.828 0.523- 15 0.74
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)
0.471453210 0.241207960 0.491698910
0.599415570 0.467545890 0.419442160
0.307978650 0.348396500 0.681087930
0.353961250 0.547119560 0.509314770
0.332241110 0.222310810 0.577567840
0.615852420 0.306923310 0.451274220
0.291569040 0.511246430 0.657252510
0.496195020 0.595384830 0.440170530
0.340293070 0.099829310 0.660847860
0.220862990 0.214944690 0.478925570
0.663961730 0.235246320 0.330260030
0.711929470 0.282711100 0.563336350
0.146420310 0.548345030 0.658083690
0.370865690 0.587167720 0.759329070
0.349205300 0.886727950 0.488385850
0.449598730 0.658379780 0.313687620
0.569284390 0.690986290 0.527711010
0.318998030 0.828044350 0.522681930
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)
0.47145321 0.24120796 0.49169891
0.59941557 0.46754589 0.41944216
0.30797865 0.34839650 0.68108793
0.35396125 0.54711956 0.50931477
0.33224111 0.22231081 0.57756784
0.61585242 0.30692331 0.45127422
0.29156904 0.51124643 0.65725251
0.49619502 0.59538483 0.44017053
0.34029307 0.09982931 0.66084786
0.22086299 0.21494469 0.47892557
0.66396173 0.23524632 0.33026003
0.71192947 0.28271110 0.56333635
0.14642031 0.54834503 0.65808369
0.37086569 0.58716772 0.75932907
0.34920530 0.88672795 0.48838585
0.44959873 0.65837978 0.31368762
0.56928439 0.69098629 0.52771101
0.31899803 0.82804435 0.52268193
position of ions in cartesian coordinates (Angst):
4.71453210 2.41207960 4.91698910
5.99415570 4.67545890 4.19442160
3.07978650 3.48396500 6.81087930
3.53961250 5.47119560 5.09314770
3.32241110 2.22310810 5.77567840
6.15852420 3.06923310 4.51274220
2.91569040 5.11246430 6.57252510
4.96195020 5.95384830 4.40170530
3.40293070 0.99829310 6.60847860
2.20862990 2.14944690 4.78925570
6.63961730 2.35246320 3.30260030
7.11929470 2.82711100 5.63336350
1.46420310 5.48345030 6.58083690
3.70865690 5.87167720 7.59329070
3.49205300 8.86727950 4.88385850
4.49598730 6.58379780 3.13687620
5.69284390 6.90986290 5.27711010
3.18998030 8.28044350 5.22681930
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4065 (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) : 0.3708442E+03 (-0.1431430E+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 = 1105.91967429
-Hartree energ DENC = -2898.53565075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12556957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00008271
eigenvalues EBANDS = -269.39015640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.84417199 eV
energy without entropy = 370.84425471 energy(sigma->0) = 370.84419956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3675743E+03 (-0.3550527E+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 = 1105.91967429
-Hartree energ DENC = -2898.53565075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12556957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00762828
eigenvalues EBANDS = -636.97220021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26983918 eV
energy without entropy = 3.26221089 energy(sigma->0) = 3.26729642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9965875E+02 (-0.9933285E+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 = 1105.91967429
-Hartree energ DENC = -2898.53565075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12556957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01642518
eigenvalues EBANDS = -736.63974485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.38890856 eV
energy without entropy = -96.40533375 energy(sigma->0) = -96.39438362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4579525E+01 (-0.4567431E+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 = 1105.91967429
-Hartree energ DENC = -2898.53565075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12556957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02026899
eigenvalues EBANDS = -741.22311385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.96843375 eV
energy without entropy = -100.98870274 energy(sigma->0) = -100.97519008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9449649E-01 (-0.9442567E-01)
number of electron 50.0000241 magnetization
augmentation part 2.6892364 magnetization
Broyden mixing:
rms(total) = 0.22533E+01 rms(broyden)= 0.22524E+01
rms(prec ) = 0.27552E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -2898.53565075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12556957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01994788
eigenvalues EBANDS = -741.31728922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06293024 eV
energy without entropy = -101.08287811 energy(sigma->0) = -101.06957953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8561614E+01 (-0.3051990E+01)
number of electron 50.0000207 magnetization
augmentation part 2.1216247 magnetization
Broyden mixing:
rms(total) = 0.11813E+01 rms(broyden)= 0.11810E+01
rms(prec ) = 0.13132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -2999.51374033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90324700
PAW double counting = 3135.34307035 -3073.70647789
entropy T*S EENTRO = 0.02133971
eigenvalues EBANDS = -637.10358039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.50131606 eV
energy without entropy = -92.52265577 energy(sigma->0) = -92.50842929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8409066E+00 (-0.1727125E+00)
number of electron 50.0000203 magnetization
augmentation part 2.0359077 magnetization
Broyden mixing:
rms(total) = 0.47723E+00 rms(broyden)= 0.47717E+00
rms(prec ) = 0.58082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.1137 1.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3025.62937914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04342147
PAW double counting = 4818.03674070 -4756.51465350
entropy T*S EENTRO = 0.01830031
eigenvalues EBANDS = -612.16966480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66040947 eV
energy without entropy = -91.67870978 energy(sigma->0) = -91.66650957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3684417E+00 (-0.5234763E-01)
number of electron 50.0000204 magnetization
augmentation part 2.0554110 magnetization
Broyden mixing:
rms(total) = 0.16443E+00 rms(broyden)= 0.16441E+00
rms(prec ) = 0.22323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.2008 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3041.01965136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31695709
PAW double counting = 5562.84486238 -5501.33036004
entropy T*S EENTRO = 0.01551642
eigenvalues EBANDS = -597.67411771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29196774 eV
energy without entropy = -91.30748416 energy(sigma->0) = -91.29713988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8179875E-01 (-0.1295801E-01)
number of electron 50.0000203 magnetization
augmentation part 2.0572972 magnetization
Broyden mixing:
rms(total) = 0.42232E-01 rms(broyden)= 0.42211E-01
rms(prec ) = 0.84674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5626
2.4152 1.0948 1.0948 1.6456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3056.81705203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31863468
PAW double counting = 5861.54738713 -5800.08663808
entropy T*S EENTRO = 0.01482426
eigenvalues EBANDS = -582.74215045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21016899 eV
energy without entropy = -91.22499325 energy(sigma->0) = -91.21511041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8470327E-02 (-0.3999605E-02)
number of electron 50.0000202 magnetization
augmentation part 2.0475525 magnetization
Broyden mixing:
rms(total) = 0.28707E-01 rms(broyden)= 0.28696E-01
rms(prec ) = 0.52250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
2.4871 2.4871 0.9600 1.1657 1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3066.18757631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68290273
PAW double counting = 5873.54214761 -5812.09459918
entropy T*S EENTRO = 0.01503243
eigenvalues EBANDS = -573.71443143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20169866 eV
energy without entropy = -91.21673109 energy(sigma->0) = -91.20670947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4207352E-02 (-0.1067995E-02)
number of electron 50.0000203 magnetization
augmentation part 2.0538056 magnetization
Broyden mixing:
rms(total) = 0.13464E-01 rms(broyden)= 0.13457E-01
rms(prec ) = 0.29294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
2.7211 2.1072 1.5517 0.9659 1.1719 1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3067.91260767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61577929
PAW double counting = 5797.60386905 -5736.11260948
entropy T*S EENTRO = 0.01514622
eigenvalues EBANDS = -571.97030891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20590602 eV
energy without entropy = -91.22105223 energy(sigma->0) = -91.21095475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2633574E-02 (-0.2175173E-03)
number of electron 50.0000203 magnetization
augmentation part 2.0534181 magnetization
Broyden mixing:
rms(total) = 0.94462E-02 rms(broyden)= 0.94456E-02
rms(prec ) = 0.19171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7762
3.5719 2.5596 1.9987 0.9716 1.0301 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3070.58737731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70767966
PAW double counting = 5814.05745116 -5752.56540177
entropy T*S EENTRO = 0.01503639
eigenvalues EBANDS = -569.39075322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20853959 eV
energy without entropy = -91.22357598 energy(sigma->0) = -91.21355172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3993840E-02 (-0.1621434E-03)
number of electron 50.0000203 magnetization
augmentation part 2.0522882 magnetization
Broyden mixing:
rms(total) = 0.49889E-02 rms(broyden)= 0.49866E-02
rms(prec ) = 0.94866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7372
3.8009 2.4783 2.1604 0.9381 1.1199 1.1199 1.1398 1.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3072.46223039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72384577
PAW double counting = 5810.51250672 -5749.01622948
entropy T*S EENTRO = 0.01499121
eigenvalues EBANDS = -567.54024275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21253343 eV
energy without entropy = -91.22752464 energy(sigma->0) = -91.21753050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2407646E-02 (-0.3644657E-04)
number of electron 50.0000203 magnetization
augmentation part 2.0523863 magnetization
Broyden mixing:
rms(total) = 0.27535E-02 rms(broyden)= 0.27524E-02
rms(prec ) = 0.58862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8871
5.1977 2.4963 2.4963 0.9213 1.0823 1.2401 1.2401 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3072.89205571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72848758
PAW double counting = 5814.36730513 -5752.87183509
entropy T*S EENTRO = 0.01512225
eigenvalues EBANDS = -567.11679073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21494108 eV
energy without entropy = -91.23006333 energy(sigma->0) = -91.21998183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.2319460E-02 (-0.3322331E-04)
number of electron 50.0000202 magnetization
augmentation part 2.0515484 magnetization
Broyden mixing:
rms(total) = 0.29290E-02 rms(broyden)= 0.29277E-02
rms(prec ) = 0.43996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9095
5.9060 2.7428 2.2438 1.9092 0.9416 0.9416 1.1185 1.1185 1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3073.30974711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73607844
PAW double counting = 5819.24795241 -5757.75578773
entropy T*S EENTRO = 0.01516621
eigenvalues EBANDS = -566.70574824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21726054 eV
energy without entropy = -91.23242674 energy(sigma->0) = -91.22231594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1054210E-02 (-0.1139261E-04)
number of electron 50.0000203 magnetization
augmentation part 2.0519747 magnetization
Broyden mixing:
rms(total) = 0.10236E-02 rms(broyden)= 0.10230E-02
rms(prec ) = 0.20316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0601
6.9600 3.3111 2.5755 2.0140 1.3744 0.9538 0.9538 1.1524 1.1524 1.1070
1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3073.22666515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72516873
PAW double counting = 5815.17436868 -5753.68081795
entropy T*S EENTRO = 0.01511868
eigenvalues EBANDS = -566.78031322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21831475 eV
energy without entropy = -91.23343342 energy(sigma->0) = -91.22335430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.7708447E-03 (-0.1078131E-04)
number of electron 50.0000203 magnetization
augmentation part 2.0522703 magnetization
Broyden mixing:
rms(total) = 0.13296E-02 rms(broyden)= 0.13291E-02
rms(prec ) = 0.17447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.1220 3.5331 2.5585 2.1640 1.6040 1.1017 1.1017 1.1453 1.1453 0.9336
0.9730 0.9730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3073.18733949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72201229
PAW double counting = 5814.78641561 -5753.29217368
entropy T*S EENTRO = 0.01509997
eigenvalues EBANDS = -566.81792579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21908559 eV
energy without entropy = -91.23418556 energy(sigma->0) = -91.22411891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1643747E-03 (-0.2514890E-05)
number of electron 50.0000203 magnetization
augmentation part 2.0521594 magnetization
Broyden mixing:
rms(total) = 0.64310E-03 rms(broyden)= 0.64270E-03
rms(prec ) = 0.84981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9632
7.2126 3.5673 2.4363 2.4363 1.1317 1.1317 1.4085 1.0966 1.0966 1.1217
1.1217 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3073.17320754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72148403
PAW double counting = 5814.29217690 -5752.79785578
entropy T*S EENTRO = 0.01514205
eigenvalues EBANDS = -566.83181512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21924996 eV
energy without entropy = -91.23439201 energy(sigma->0) = -91.22429731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.6869084E-04 (-0.1570675E-05)
number of electron 50.0000203 magnetization
augmentation part 2.0522185 magnetization
Broyden mixing:
rms(total) = 0.72438E-03 rms(broyden)= 0.72411E-03
rms(prec ) = 0.93215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0063
7.5596 4.2034 2.5257 2.5257 1.8243 1.0716 1.0716 1.1611 1.1611 0.9247
0.9936 0.9936 1.0362 1.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3073.15590434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72058634
PAW double counting = 5814.07788385 -5752.58335801
entropy T*S EENTRO = 0.01514282
eigenvalues EBANDS = -566.84849480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21931866 eV
energy without entropy = -91.23446147 energy(sigma->0) = -91.22436626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.4118437E-04 (-0.7451688E-06)
number of electron 50.0000203 magnetization
augmentation part 2.0520748 magnetization
Broyden mixing:
rms(total) = 0.37487E-03 rms(broyden)= 0.37468E-03
rms(prec ) = 0.49264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
7.6718 4.5105 2.7596 2.4778 1.8549 1.0966 1.0966 1.1661 1.1661 1.2437
1.0483 0.9179 0.9541 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3073.17373305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72203799
PAW double counting = 5814.80684919 -5753.31263802
entropy T*S EENTRO = 0.01512917
eigenvalues EBANDS = -566.83183061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21935984 eV
energy without entropy = -91.23448901 energy(sigma->0) = -91.22440290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1798953E-04 (-0.5255010E-06)
number of electron 50.0000203 magnetization
augmentation part 2.0520398 magnetization
Broyden mixing:
rms(total) = 0.18487E-03 rms(broyden)= 0.18450E-03
rms(prec ) = 0.24348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
7.8392 4.7302 2.7822 2.4901 1.9745 1.6817 1.0359 1.0359 1.1040 1.1040
1.1192 1.1192 0.9986 0.9986 0.9129 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3073.17497733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72213346
PAW double counting = 5814.78030033 -5753.28604239
entropy T*S EENTRO = 0.01512172
eigenvalues EBANDS = -566.83073910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21937783 eV
energy without entropy = -91.23449955 energy(sigma->0) = -91.22441840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.1115786E-04 (-0.1650886E-06)
number of electron 50.0000203 magnetization
augmentation part 2.0520458 magnetization
Broyden mixing:
rms(total) = 0.93322E-04 rms(broyden)= 0.93266E-04
rms(prec ) = 0.12067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
7.9835 4.9564 3.0758 2.5365 2.1739 1.7978 1.0413 1.0413 1.1718 1.1718
1.1183 1.1183 0.9455 0.9455 0.8986 0.9852 0.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3073.17457328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72220914
PAW double counting = 5814.86229940 -5753.36809458
entropy T*S EENTRO = 0.01512864
eigenvalues EBANDS = -566.83118379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21938899 eV
energy without entropy = -91.23451763 energy(sigma->0) = -91.22443187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3193672E-05 (-0.8964591E-07)
number of electron 50.0000203 magnetization
augmentation part 2.0520458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.91967429
-Hartree energ DENC = -3073.17437895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72218090
PAW double counting = 5814.82228376 -5753.32810079
entropy T*S EENTRO = 0.01512919
eigenvalues EBANDS = -566.83133178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21939218 eV
energy without entropy = -91.23452137 energy(sigma->0) = -91.22443524
--------------------------------------------------------------------------------------------------------
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 -79.6767 2 -79.7657 3 -79.6835 4 -79.7409 5 -93.1328
6 -93.1514 7 -93.2172 8 -93.2192 9 -39.6937 10 -39.6251
11 -39.6106 12 -39.6110 13 -39.7626 14 -39.7537 15 -40.6248
16 -39.7470 17 -39.7006 18 -40.6403
E-fermi : -5.7268 XC(G=0): -2.5818 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3476 2.00000
2 -23.8240 2.00000
3 -23.7433 2.00000
4 -23.2390 2.00000
5 -14.1983 2.00000
6 -13.1074 2.00000
7 -12.9148 2.00000
8 -11.0047 2.00000
9 -10.4173 2.00000
10 -9.6147 2.00000
11 -9.4552 2.00000
12 -9.3027 2.00000
13 -9.2130 2.00000
14 -9.0163 2.00000
15 -8.7187 2.00000
16 -8.5894 2.00000
17 -8.1403 2.00000
18 -7.7028 2.00000
19 -7.4671 2.00000
20 -7.2339 2.00000
21 -6.9677 2.00000
22 -6.8858 2.00000
23 -6.2557 2.00118
24 -6.1547 2.00993
25 -5.8878 1.98269
26 0.1895 0.00000
27 0.3286 0.00000
28 0.4906 0.00000
29 0.5583 0.00000
30 0.6804 0.00000
31 1.1954 0.00000
32 1.3635 0.00000
33 1.4833 0.00000
34 1.5953 0.00000
35 1.7870 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3480 2.00000
2 -23.8245 2.00000
3 -23.7438 2.00000
4 -23.2394 2.00000
5 -14.1985 2.00000
6 -13.1078 2.00000
7 -12.9151 2.00000
8 -11.0052 2.00000
9 -10.4161 2.00000
10 -9.6161 2.00000
11 -9.4545 2.00000
12 -9.3048 2.00000
13 -9.2143 2.00000
14 -9.0165 2.00000
15 -8.7181 2.00000
16 -8.5905 2.00000
17 -8.1406 2.00000
18 -7.7040 2.00000
19 -7.4681 2.00000
20 -7.2338 2.00000
21 -6.9687 2.00000
22 -6.8865 2.00000
23 -6.2559 2.00118
24 -6.1545 2.00996
25 -5.8930 1.99526
26 0.2777 0.00000
27 0.3357 0.00000
28 0.4686 0.00000
29 0.6696 0.00000
30 0.7393 0.00000
31 0.9908 0.00000
32 1.2660 0.00000
33 1.4682 0.00000
34 1.6292 0.00000
35 1.7072 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3479 2.00000
2 -23.8245 2.00000
3 -23.7439 2.00000
4 -23.2395 2.00000
5 -14.1976 2.00000
6 -13.1098 2.00000
7 -12.9162 2.00000
8 -11.0048 2.00000
9 -10.3547 2.00000
10 -9.6748 2.00000
11 -9.5600 2.00000
12 -9.3302 2.00000
13 -9.2409 2.00000
14 -8.8155 2.00000
15 -8.7195 2.00000
16 -8.5902 2.00000
17 -8.1810 2.00000
18 -7.7027 2.00000
19 -7.4650 2.00000
20 -7.2273 2.00000
21 -6.9668 2.00000
22 -6.9028 2.00000
23 -6.2566 2.00116
24 -6.1565 2.00960
25 -5.8874 1.98162
26 0.2579 0.00000
27 0.2997 0.00000
28 0.4607 0.00000
29 0.5654 0.00000
30 0.9199 0.00000
31 0.9418 0.00000
32 1.3462 0.00000
33 1.5897 0.00000
34 1.7341 0.00000
35 1.8127 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3480 2.00000
2 -23.8245 2.00000
3 -23.7437 2.00000
4 -23.2395 2.00000
5 -14.1985 2.00000
6 -13.1077 2.00000
7 -12.9150 2.00000
8 -11.0053 2.00000
9 -10.4174 2.00000
10 -9.6152 2.00000
11 -9.4557 2.00000
12 -9.3033 2.00000
13 -9.2137 2.00000
14 -9.0168 2.00000
15 -8.7194 2.00000
16 -8.5892 2.00000
17 -8.1412 2.00000
18 -7.7036 2.00000
19 -7.4678 2.00000
20 -7.2349 2.00000
21 -6.9674 2.00000
22 -6.8862 2.00000
23 -6.2580 2.00112
24 -6.1550 2.00988
25 -5.8891 1.98589
26 0.2127 0.00000
27 0.3902 0.00000
28 0.5265 0.00000
29 0.6345 0.00000
30 0.7051 0.00000
31 0.8184 0.00000
32 1.3110 0.00000
33 1.4658 0.00000
34 1.7331 0.00000
35 1.8267 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3479 2.00000
2 -23.8246 2.00000
3 -23.7438 2.00000
4 -23.2394 2.00000
5 -14.1976 2.00000
6 -13.1099 2.00000
7 -12.9161 2.00000
8 -11.0047 2.00000
9 -10.3530 2.00000
10 -9.6744 2.00000
11 -9.5607 2.00000
12 -9.3311 2.00000
13 -9.2421 2.00000
14 -8.8151 2.00000
15 -8.7185 2.00000
16 -8.5909 2.00000
17 -8.1805 2.00000
18 -7.7030 2.00000
19 -7.4651 2.00000
20 -7.2264 2.00000
21 -6.9670 2.00000
22 -6.9026 2.00000
23 -6.2562 2.00117
24 -6.1557 2.00975
25 -5.8919 1.99279
26 0.2721 0.00000
27 0.3630 0.00000
28 0.4801 0.00000
29 0.6624 0.00000
30 0.9434 0.00000
31 1.0010 0.00000
32 1.3031 0.00000
33 1.4135 0.00000
34 1.5399 0.00000
35 1.6430 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3479 2.00000
2 -23.8244 2.00000
3 -23.7439 2.00000
4 -23.2394 2.00000
5 -14.1976 2.00000
6 -13.1098 2.00000
7 -12.9162 2.00000
8 -11.0047 2.00000
9 -10.3544 2.00000
10 -9.6747 2.00000
11 -9.5601 2.00000
12 -9.3303 2.00000
13 -9.2412 2.00000
14 -8.8154 2.00000
15 -8.7197 2.00000
16 -8.5896 2.00000
17 -8.1812 2.00000
18 -7.7027 2.00000
19 -7.4650 2.00000
20 -7.2274 2.00000
21 -6.9658 2.00000
22 -6.9023 2.00000
23 -6.2583 2.00111
24 -6.1561 2.00968
25 -5.8880 1.98323
26 0.2057 0.00000
27 0.3341 0.00000
28 0.5369 0.00000
29 0.6346 0.00000
30 0.9103 0.00000
31 1.0993 0.00000
32 1.2703 0.00000
33 1.4136 0.00000
34 1.4610 0.00000
35 1.7045 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3478 2.00000
2 -23.8245 2.00000
3 -23.7437 2.00000
4 -23.2395 2.00000
5 -14.1985 2.00000
6 -13.1077 2.00000
7 -12.9151 2.00000
8 -11.0053 2.00000
9 -10.4158 2.00000
10 -9.6162 2.00000
11 -9.4545 2.00000
12 -9.3047 2.00000
13 -9.2145 2.00000
14 -9.0167 2.00000
15 -8.7181 2.00000
16 -8.5898 2.00000
17 -8.1410 2.00000
18 -7.7037 2.00000
19 -7.4682 2.00000
20 -7.2339 2.00000
21 -6.9678 2.00000
22 -6.8860 2.00000
23 -6.2573 2.00114
24 -6.1538 2.01009
25 -5.8939 1.99736
26 0.2412 0.00000
27 0.3814 0.00000
28 0.4850 0.00000
29 0.6946 0.00000
30 0.9162 0.00000
31 0.9992 0.00000
32 1.1923 0.00000
33 1.3124 0.00000
34 1.6066 0.00000
35 1.6976 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3475 2.00000
2 -23.8241 2.00000
3 -23.7434 2.00000
4 -23.2391 2.00000
5 -14.1975 2.00000
6 -13.1097 2.00000
7 -12.9159 2.00000
8 -11.0042 2.00000
9 -10.3526 2.00000
10 -9.6741 2.00000
11 -9.5606 2.00000
12 -9.3307 2.00000
13 -9.2422 2.00000
14 -8.8146 2.00000
15 -8.7181 2.00000
16 -8.5900 2.00000
17 -8.1806 2.00000
18 -7.7024 2.00000
19 -7.4648 2.00000
20 -7.2258 2.00000
21 -6.9658 2.00000
22 -6.9012 2.00000
23 -6.2571 2.00115
24 -6.1545 2.00996
25 -5.8921 1.99311
26 0.2193 0.00000
27 0.3637 0.00000
28 0.5322 0.00000
29 0.7034 0.00000
30 1.0661 0.00000
31 1.1766 0.00000
32 1.3138 0.00000
33 1.4209 0.00000
34 1.4583 0.00000
35 1.6172 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
13.681 -16.763 -0.023 -0.022 -0.004 0.029 0.028 0.005
-16.763 20.570 0.029 0.028 0.005 -0.037 -0.036 -0.006
-0.023 0.029 -10.236 0.013 -0.042 12.642 -0.018 0.056
-0.022 0.028 0.013 -10.245 0.061 -0.018 12.654 -0.081
-0.004 0.005 -0.042 0.061 -10.352 0.056 -0.081 12.797
0.029 -0.037 12.642 -0.018 0.056 -15.533 0.024 -0.075
0.028 -0.036 -0.018 12.654 -0.081 0.024 -15.550 0.109
0.005 -0.006 0.056 -0.081 12.797 -0.075 0.109 -15.741
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.082 0.073 0.015 0.033 0.030 0.006
0.580 0.139 0.075 0.072 0.012 0.015 0.014 0.002
0.082 0.075 2.252 -0.032 0.081 0.268 -0.019 0.057
0.073 0.072 -0.032 2.288 -0.118 -0.019 0.284 -0.083
0.015 0.012 0.081 -0.118 2.495 0.057 -0.083 0.429
0.033 0.015 0.268 -0.019 0.057 0.036 -0.006 0.016
0.030 0.014 -0.019 0.284 -0.083 -0.006 0.041 -0.023
0.006 0.002 0.057 -0.083 0.429 0.016 -0.023 0.082
------------------------ 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 336.14163 1126.49738 -356.72143 -54.69326 -123.81402 -704.54739
Hartree 987.28834 1605.08726 480.79685 -45.31214 -81.07288 -458.91247
E(xc) -204.30987 -203.92500 -204.69682 0.05925 -0.15653 -0.64193
Local -1898.50250 -3293.09423 -713.43264 102.68485 199.00490 1139.53213
n-local 15.20958 15.00734 14.47979 -1.01284 0.44153 1.38497
augment 7.34649 7.00406 7.92864 0.04786 0.10650 0.69267
Kinetic 744.93553 732.80986 761.64585 -1.22699 5.52290 21.92586
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3577445 -3.0802768 -2.4667067 0.5467238 0.0324054 -0.5661448
in kB -6.9818794 -4.9351497 -3.9521016 0.8759485 0.0519192 -0.9070644
external PRESSURE = -5.2897102 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
-----------------------------------------------------------------------------------------------
-.306E+02 0.173E+03 0.658E+02 0.290E+02 -.183E+03 -.749E+02 0.141E+01 0.933E+01 0.921E+01 0.123E-03 -.604E-04 -.353E-04
-.187E+03 -.697E+02 0.114E+03 0.203E+03 0.767E+02 -.123E+03 -.165E+02 -.678E+01 0.961E+01 0.291E-03 0.173E-03 -.222E-03
0.946E+02 0.638E+02 -.214E+03 -.958E+02 -.709E+02 0.238E+03 0.117E+01 0.729E+01 -.238E+02 -.128E-03 0.371E-04 0.182E-03
0.124E+03 -.117E+03 0.761E+02 -.139E+03 0.116E+03 -.920E+02 0.152E+02 0.187E+01 0.159E+02 0.150E-03 0.154E-03 0.311E-05
0.103E+03 0.153E+03 -.107E+02 -.105E+03 -.155E+03 0.106E+02 0.281E+01 0.255E+01 -.256E-01 -.451E-03 0.203E-03 0.551E-03
-.166E+03 0.894E+02 0.356E+02 0.169E+03 -.922E+02 -.357E+02 -.268E+01 0.252E+01 0.103E+00 0.415E-03 0.462E-03 -.211E-03
0.102E+03 -.108E+03 -.133E+03 -.102E+03 0.111E+03 0.134E+03 0.405E+00 -.222E+01 -.955E+00 0.356E-05 -.398E-03 0.285E-03
-.534E+02 -.160E+03 0.720E+02 0.534E+02 0.164E+03 -.720E+02 -.128E-01 -.411E+01 -.114E-01 0.306E-03 -.127E-03 -.134E-03
0.655E+01 0.426E+02 -.285E+02 -.634E+01 -.452E+02 0.303E+02 -.163E+00 0.266E+01 -.182E+01 -.217E-04 -.379E-04 0.301E-04
0.438E+02 0.190E+02 0.289E+02 -.461E+02 -.192E+02 -.310E+02 0.236E+01 0.160E+00 0.210E+01 -.294E-04 -.656E-05 0.146E-04
-.277E+02 0.275E+02 0.397E+02 0.288E+02 -.289E+02 -.423E+02 -.103E+01 0.157E+01 0.258E+01 0.262E-04 0.381E-05 -.358E-04
-.425E+02 0.153E+02 -.288E+02 0.445E+02 -.156E+02 0.311E+02 -.201E+01 0.558E+00 -.233E+01 0.305E-04 0.215E-04 0.297E-05
0.489E+02 -.192E+02 -.124E+02 -.518E+02 0.199E+02 0.124E+02 0.304E+01 -.774E+00 -.104E-01 0.940E-07 -.701E-05 0.404E-04
-.116E+02 -.297E+02 -.452E+02 0.131E+02 0.311E+02 0.473E+02 -.166E+01 -.160E+01 -.210E+01 -.861E-06 0.150E-04 0.384E-04
-.152E+01 -.201E+02 0.134E+02 0.370E+01 0.243E+02 -.158E+02 -.208E+01 -.407E+01 0.237E+01 0.862E-05 -.187E-04 0.315E-04
0.705E+01 -.295E+02 0.460E+02 -.781E+01 0.307E+02 -.488E+02 0.109E+01 -.138E+01 0.267E+01 0.257E-04 0.157E-04 -.267E-04
-.300E+02 -.399E+02 -.190E+02 0.315E+02 0.420E+02 0.209E+02 -.158E+01 -.203E+01 -.186E+01 -.129E-04 0.485E-05 -.129E-04
0.184E+02 0.167E+00 -.892E+01 -.206E+02 -.437E+01 0.114E+02 0.212E+01 0.404E+01 -.238E+01 0.404E-04 0.473E-04 0.442E-05
-----------------------------------------------------------------------------------------------
-.187E+01 -.956E+01 -.931E+01 0.110E-12 -.302E-13 -.711E-13 0.187E+01 0.959E+01 0.930E+01 0.774E-03 0.482E-03 0.507E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71453 2.41208 4.91699 -0.244656 -0.153450 0.168676
5.99416 4.67546 4.19442 -0.247473 0.154741 -0.059749
3.07979 3.48396 6.81088 -0.042532 0.253965 0.062980
3.53961 5.47120 5.09315 0.134638 0.136245 -0.013400
3.32241 2.22311 5.77568 0.154592 -0.013960 -0.136380
6.15852 3.06923 4.51274 0.027217 -0.290009 0.001304
2.91569 5.11246 6.57253 -0.009536 -0.025076 0.090334
4.96195 5.95385 4.40171 -0.039296 -0.094642 0.052336
3.40293 0.99829 6.60848 0.048669 -0.016600 0.003991
2.20863 2.14945 4.78926 -0.002907 -0.008813 0.020093
6.63962 2.35246 3.30260 -0.012651 0.137443 -0.084433
7.11929 2.82711 5.63336 -0.058855 0.226164 -0.026623
1.46420 5.48345 6.58084 0.207166 -0.062536 0.013802
3.70866 5.87168 7.59329 -0.157480 -0.185577 0.023704
3.49205 8.86728 4.88386 0.097223 0.203014 -0.113140
4.49599 6.58380 3.13688 0.335655 -0.143849 -0.120848
5.69284 6.90986 5.27711 -0.058594 0.043309 0.018411
3.18998 8.28044 5.22682 -0.131180 -0.160367 0.098941
-----------------------------------------------------------------------------------
total drift: 0.001764 0.030323 -0.010360
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2193921810 eV
energy without entropy= -91.2345213684 energy(sigma->0) = -91.22443524
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.982 0.004 4.218
2 1.236 2.966 0.005 4.207
3 1.241 2.959 0.006 4.206
4 1.239 2.966 0.005 4.211
5 0.672 0.953 0.303 1.928
6 0.670 0.954 0.308 1.931
7 0.675 0.953 0.298 1.925
8 0.674 0.947 0.296 1.916
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 161.889
User time (sec): 160.425
System time (sec): 1.464
Elapsed time (sec): 162.155
Maximum memory used (kb): 884904.
Average memory used (kb): N/A
Minor page faults: 172365
Major page faults: 0
Voluntary context switches: 5851