iterations/neb0_image07_iter230_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 07:13:55
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 0.475 0.226 0.497- 5 1.64 6 1.64
2 0.596 0.460 0.426- 8 1.64 6 1.64
3 0.310 0.349 0.675- 5 1.65 7 1.65
4 0.351 0.551 0.500- 8 1.65 7 1.65
5 0.335 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.299 0.453- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.648- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.590 0.432- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.343 0.099 0.674- 5 1.48
10 0.223 0.201 0.485- 5 1.49
11 0.659 0.233 0.328- 6 1.48
12 0.717 0.286 0.563- 6 1.49
13 0.147 0.550 0.647- 7 1.49
14 0.367 0.580 0.757- 7 1.49
15 0.341 0.926 0.505- 18 0.75
16 0.470 0.634 0.293- 8 1.48
17 0.559 0.694 0.518- 8 1.49
18 0.313 0.870 0.547- 15 0.75
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)
0.475202450 0.226167950 0.496830740
0.596313110 0.459664570 0.426138030
0.309605710 0.348797300 0.674829260
0.351073370 0.551099520 0.500306410
0.335248390 0.214952850 0.581849060
0.615977700 0.298715860 0.453479960
0.291063000 0.510753420 0.648490200
0.496238360 0.589567560 0.432422470
0.343320470 0.099164530 0.673827350
0.223038670 0.200911970 0.485358640
0.659422050 0.232970090 0.327640610
0.716789870 0.286455740 0.562718240
0.147340800 0.549956440 0.647203990
0.367020670 0.579514580 0.756753820
0.341115430 0.926055740 0.505158120
0.469947220 0.633835170 0.293335950
0.558610080 0.693716030 0.518064960
0.312758540 0.870218510 0.546649950
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)
0.47520245 0.22616795 0.49683074
0.59631311 0.45966457 0.42613803
0.30960571 0.34879730 0.67482926
0.35107337 0.55109952 0.50030641
0.33524839 0.21495285 0.58184906
0.61597770 0.29871586 0.45347996
0.29106300 0.51075342 0.64849020
0.49623836 0.58956756 0.43242247
0.34332047 0.09916453 0.67382735
0.22303867 0.20091197 0.48535864
0.65942205 0.23297009 0.32764061
0.71678987 0.28645574 0.56271824
0.14734080 0.54995644 0.64720399
0.36702067 0.57951458 0.75675382
0.34111543 0.92605574 0.50515812
0.46994722 0.63383517 0.29333595
0.55861008 0.69371603 0.51806496
0.31275854 0.87021851 0.54664995
position of ions in cartesian coordinates (Angst):
4.75202450 2.26167950 4.96830740
5.96313110 4.59664570 4.26138030
3.09605710 3.48797300 6.74829260
3.51073370 5.51099520 5.00306410
3.35248390 2.14952850 5.81849060
6.15977700 2.98715860 4.53479960
2.91063000 5.10753420 6.48490200
4.96238360 5.89567560 4.32422470
3.43320470 0.99164530 6.73827350
2.23038670 2.00911970 4.85358640
6.59422050 2.32970090 3.27640610
7.16789870 2.86455740 5.62718240
1.47340800 5.49956440 6.47203990
3.67020670 5.79514580 7.56753820
3.41115430 9.26055740 5.05158120
4.69947220 6.33835170 2.93335950
5.58610080 6.93716030 5.18064960
3.12758540 8.70218510 5.46649950
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4068 (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) : 0.3712124E+03 (-0.1432345E+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 = 1095.21281193
-Hartree energ DENC = -2886.76837397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15081093
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00193699
eigenvalues EBANDS = -270.10570485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.21242505 eV
energy without entropy = 371.21436204 energy(sigma->0) = 371.21307071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3674596E+03 (-0.3554965E+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 = 1095.21281193
-Hartree energ DENC = -2886.76837397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15081093
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01036325
eigenvalues EBANDS = -637.57763737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.75279276 eV
energy without entropy = 3.74242951 energy(sigma->0) = 3.74933834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1003488E+03 (-0.1000456E+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 = 1095.21281193
-Hartree energ DENC = -2886.76837397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15081093
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01524011
eigenvalues EBANDS = -737.93129262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.59598563 eV
energy without entropy = -96.61122574 energy(sigma->0) = -96.60106566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4498557E+01 (-0.4486550E+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 = 1095.21281193
-Hartree energ DENC = -2886.76837397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15081093
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01941225
eigenvalues EBANDS = -742.43402209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09454296 eV
energy without entropy = -101.11395521 energy(sigma->0) = -101.10101371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9045193E-01 (-0.9039248E-01)
number of electron 50.0000025 magnetization
augmentation part 2.6921228 magnetization
Broyden mixing:
rms(total) = 0.22640E+01 rms(broyden)= 0.22631E+01
rms(prec ) = 0.27660E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -2886.76837397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15081093
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01908747
eigenvalues EBANDS = -742.52414925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18499489 eV
energy without entropy = -101.20408236 energy(sigma->0) = -101.19135738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8608751E+01 (-0.3070758E+01)
number of electron 50.0000019 magnetization
augmentation part 2.1231475 magnetization
Broyden mixing:
rms(total) = 0.11846E+01 rms(broyden)= 0.11842E+01
rms(prec ) = 0.13166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -2988.14531576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95858871
PAW double counting = 3150.82653343 -3089.20422491
entropy T*S EENTRO = 0.01979876
eigenvalues EBANDS = -637.87958735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57624401 eV
energy without entropy = -92.59604277 energy(sigma->0) = -92.58284359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8495669E+00 (-0.1737884E+00)
number of electron 50.0000019 magnetization
augmentation part 2.0375914 magnetization
Broyden mixing:
rms(total) = 0.48012E+00 rms(broyden)= 0.48005E+00
rms(prec ) = 0.58368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
1.1157 1.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3014.43635650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11805866
PAW double counting = 4854.23742746 -4792.73472438
entropy T*S EENTRO = 0.01798084
eigenvalues EBANDS = -612.77702635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72667715 eV
energy without entropy = -91.74465799 energy(sigma->0) = -91.73267076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3739968E+00 (-0.5467541E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0581222 magnetization
Broyden mixing:
rms(total) = 0.16094E+00 rms(broyden)= 0.16092E+00
rms(prec ) = 0.21992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.1936 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3029.97110050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41110722
PAW double counting = 5626.44554516 -5564.95164407
entropy T*S EENTRO = 0.01581132
eigenvalues EBANDS = -598.15036265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35268039 eV
energy without entropy = -91.36849171 energy(sigma->0) = -91.35795083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8064321E-01 (-0.1303344E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0589609 magnetization
Broyden mixing:
rms(total) = 0.42002E-01 rms(broyden)= 0.41980E-01
rms(prec ) = 0.84661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
2.4349 1.0922 1.0922 1.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3045.68525578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40930189
PAW double counting = 5925.14713666 -5863.70891350
entropy T*S EENTRO = 0.01528999
eigenvalues EBANDS = -583.29755957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27203718 eV
energy without entropy = -91.28732717 energy(sigma->0) = -91.27713385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8672882E-02 (-0.3959266E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0494502 magnetization
Broyden mixing:
rms(total) = 0.28439E-01 rms(broyden)= 0.28429E-01
rms(prec ) = 0.51955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
2.4820 2.4820 0.9597 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3055.21695018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78026294
PAW double counting = 5937.99791299 -5876.57087771
entropy T*S EENTRO = 0.01581659
eigenvalues EBANDS = -574.11749206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26336430 eV
energy without entropy = -91.27918089 energy(sigma->0) = -91.26863650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4328179E-02 (-0.1094471E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0559280 magnetization
Broyden mixing:
rms(total) = 0.13899E-01 rms(broyden)= 0.13891E-01
rms(prec ) = 0.29566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
2.7548 1.8543 1.8543 0.9722 1.1684 1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3056.86564709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70764058
PAW double counting = 5860.55681236 -5799.08572796
entropy T*S EENTRO = 0.01607083
eigenvalues EBANDS = -572.44480433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26769248 eV
energy without entropy = -91.28376331 energy(sigma->0) = -91.27304942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3041396E-02 (-0.2535247E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0550713 magnetization
Broyden mixing:
rms(total) = 0.85904E-02 rms(broyden)= 0.85896E-02
rms(prec ) = 0.18021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7965
3.6788 2.5626 2.0431 1.1451 1.1451 0.9750 1.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3059.81406747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81106328
PAW double counting = 5881.81708804 -5820.34652995
entropy T*S EENTRO = 0.01589001
eigenvalues EBANDS = -569.60214092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27073387 eV
energy without entropy = -91.28662389 energy(sigma->0) = -91.27603054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3777470E-02 (-0.1359675E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0545123 magnetization
Broyden mixing:
rms(total) = 0.55266E-02 rms(broyden)= 0.55250E-02
rms(prec ) = 0.98576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7428
3.7197 2.4473 2.1124 0.9361 1.1495 1.1495 1.2139 1.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3061.40962622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81359420
PAW double counting = 5873.11806678 -5811.64229232
entropy T*S EENTRO = 0.01590980
eigenvalues EBANDS = -568.01812671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27451134 eV
energy without entropy = -91.29042114 energy(sigma->0) = -91.27981461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.3287860E-02 (-0.1032227E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0549922 magnetization
Broyden mixing:
rms(total) = 0.51627E-02 rms(broyden)= 0.51603E-02
rms(prec ) = 0.77506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8394
5.0749 2.5448 2.3455 1.1266 1.1266 0.9113 1.0658 1.1797 1.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3061.83664642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81378735
PAW double counting = 5877.58706818 -5816.11274202
entropy T*S EENTRO = 0.01628682
eigenvalues EBANDS = -567.59351624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27779920 eV
energy without entropy = -91.29408603 energy(sigma->0) = -91.28322815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1305967E-02 (-0.3892693E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0538466 magnetization
Broyden mixing:
rms(total) = 0.38482E-02 rms(broyden)= 0.38470E-02
rms(prec ) = 0.55052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8648
5.7760 2.7440 2.1497 1.9932 1.1363 1.1363 0.9544 0.9544 0.9020 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3062.22964119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82550261
PAW double counting = 5883.60680867 -5822.13594032
entropy T*S EENTRO = 0.01620202
eigenvalues EBANDS = -567.21000008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27910517 eV
energy without entropy = -91.29530719 energy(sigma->0) = -91.28450585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1025726E-02 (-0.2119484E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0538762 magnetization
Broyden mixing:
rms(total) = 0.14522E-02 rms(broyden)= 0.14504E-02
rms(prec ) = 0.25145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9955
6.8540 3.1429 2.5499 1.9919 1.1676 1.1676 1.1566 1.0079 0.9345 0.9886
0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3062.20032361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81789308
PAW double counting = 5880.70720715 -5819.23557388
entropy T*S EENTRO = 0.01611445
eigenvalues EBANDS = -567.23341123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28013090 eV
energy without entropy = -91.29624535 energy(sigma->0) = -91.28550238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8443554E-03 (-0.1254065E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0542505 magnetization
Broyden mixing:
rms(total) = 0.13962E-02 rms(broyden)= 0.13954E-02
rms(prec ) = 0.18704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0035
7.1057 3.4472 2.5655 2.1619 1.6659 0.9767 0.9767 1.1487 1.1487 0.9695
0.9695 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3062.15026033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81447686
PAW double counting = 5879.78354075 -5818.31072500
entropy T*S EENTRO = 0.01606468
eigenvalues EBANDS = -567.28203533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28097525 eV
energy without entropy = -91.29703993 energy(sigma->0) = -91.28633015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2668773E-03 (-0.2171074E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0542009 magnetization
Broyden mixing:
rms(total) = 0.82659E-03 rms(broyden)= 0.82654E-03
rms(prec ) = 0.10620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0619
7.3832 4.0791 2.6374 2.5301 1.8122 1.0289 1.0289 1.1584 1.1584 1.0827
1.0827 0.9451 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3062.12205685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81289418
PAW double counting = 5878.47790246 -5817.00473474
entropy T*S EENTRO = 0.01609713
eigenvalues EBANDS = -567.30930744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28124213 eV
energy without entropy = -91.29733926 energy(sigma->0) = -91.28660784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1169065E-03 (-0.2644641E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0540627 magnetization
Broyden mixing:
rms(total) = 0.38371E-03 rms(broyden)= 0.38289E-03
rms(prec ) = 0.50534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0424
7.5504 4.3732 2.5459 2.5459 1.8927 1.0368 1.0368 1.4603 1.1468 1.1468
1.0148 1.0148 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3062.11361812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81269759
PAW double counting = 5878.70535828 -5817.23222691
entropy T*S EENTRO = 0.01612724
eigenvalues EBANDS = -567.31766024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28135904 eV
energy without entropy = -91.29748627 energy(sigma->0) = -91.28673478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2613771E-04 (-0.2949754E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0540773 magnetization
Broyden mixing:
rms(total) = 0.21520E-03 rms(broyden)= 0.21515E-03
rms(prec ) = 0.28776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0244
7.7987 4.6118 2.7273 2.4886 1.9279 1.0581 1.0581 1.1408 1.1408 1.1860
1.1860 1.0857 1.0857 0.9713 0.8999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3062.11349929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81286525
PAW double counting = 5879.11469462 -5817.64165920
entropy T*S EENTRO = 0.01611072
eigenvalues EBANDS = -567.31786040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28138517 eV
energy without entropy = -91.29749589 energy(sigma->0) = -91.28675541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1113262E-04 (-0.1327971E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0540859 magnetization
Broyden mixing:
rms(total) = 0.10572E-03 rms(broyden)= 0.10563E-03
rms(prec ) = 0.15047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0933
7.9366 4.8787 2.7672 2.7672 1.9617 1.9617 1.5698 1.0476 1.0476 1.3795
1.1590 1.1590 1.0144 1.0144 0.8962 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3062.11538382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81299873
PAW double counting = 5879.06598321 -5817.59298032
entropy T*S EENTRO = 0.01610791
eigenvalues EBANDS = -567.31608514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28139631 eV
energy without entropy = -91.29750422 energy(sigma->0) = -91.28676561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1047804E-04 (-0.1526336E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0540831 magnetization
Broyden mixing:
rms(total) = 0.93909E-04 rms(broyden)= 0.93848E-04
rms(prec ) = 0.12120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0276
8.0004 4.9969 3.0851 2.6805 2.2815 1.9258 1.0522 1.0522 1.1794 1.1794
1.1020 1.1020 1.1092 1.1092 0.9323 0.9323 0.7480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3062.11608719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81301958
PAW double counting = 5879.08302853 -5817.61014717
entropy T*S EENTRO = 0.01610717
eigenvalues EBANDS = -567.31529082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28140678 eV
energy without entropy = -91.29751395 energy(sigma->0) = -91.28677584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3271057E-06 (-0.2838764E-07)
number of electron 50.0000020 magnetization
augmentation part 2.0540831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.21281193
-Hartree energ DENC = -3062.11658346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81305050
PAW double counting = 5879.13018809 -5817.65730180
entropy T*S EENTRO = 0.01610410
eigenvalues EBANDS = -567.31482766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28140711 eV
energy without entropy = -91.29751121 energy(sigma->0) = -91.28677514
--------------------------------------------------------------------------------------------------------
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 -79.7577 2 -79.7289 3 -79.6729 4 -79.7521 5 -93.1150
6 -93.1804 7 -93.1692 8 -93.1494 9 -39.6600 10 -39.6500
11 -39.6861 12 -39.6638 13 -39.7303 14 -39.7104 15 -40.5637
16 -39.7352 17 -39.6980 18 -40.5470
E-fermi : -5.7230 XC(G=0): -2.5789 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3433 2.00000
2 -23.8162 2.00000
3 -23.7937 2.00000
4 -23.2645 2.00000
5 -14.2442 2.00000
6 -13.0849 2.00000
7 -12.9955 2.00000
8 -11.0539 2.00000
9 -10.3564 2.00000
10 -9.6355 2.00000
11 -9.3557 2.00000
12 -9.3410 2.00000
13 -9.1812 2.00000
14 -9.0004 2.00000
15 -8.7391 2.00000
16 -8.6596 2.00000
17 -8.1068 2.00000
18 -7.6554 2.00000
19 -7.5453 2.00000
20 -7.2421 2.00000
21 -7.0502 2.00000
22 -6.8972 2.00000
23 -6.2701 2.00076
24 -6.1313 2.01394
25 -5.8802 1.97283
26 0.1757 0.00000
27 0.3594 0.00000
28 0.5222 0.00000
29 0.6010 0.00000
30 0.7411 0.00000
31 1.1654 0.00000
32 1.3870 0.00000
33 1.5145 0.00000
34 1.5469 0.00000
35 1.7626 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3437 2.00000
2 -23.8167 2.00000
3 -23.7941 2.00000
4 -23.2651 2.00000
5 -14.2444 2.00000
6 -13.0853 2.00000
7 -12.9959 2.00000
8 -11.0543 2.00000
9 -10.3550 2.00000
10 -9.6369 2.00000
11 -9.3555 2.00000
12 -9.3419 2.00000
13 -9.1836 2.00000
14 -9.0006 2.00000
15 -8.7384 2.00000
16 -8.6606 2.00000
17 -8.1070 2.00000
18 -7.6568 2.00000
19 -7.5467 2.00000
20 -7.2424 2.00000
21 -7.0511 2.00000
22 -6.8978 2.00000
23 -6.2700 2.00076
24 -6.1304 2.01415
25 -5.8856 1.98682
26 0.3022 0.00000
27 0.3293 0.00000
28 0.4956 0.00000
29 0.7209 0.00000
30 0.8040 0.00000
31 0.9341 0.00000
32 1.3110 0.00000
33 1.4749 0.00000
34 1.5101 0.00000
35 1.7532 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3437 2.00000
2 -23.8168 2.00000
3 -23.7941 2.00000
4 -23.2650 2.00000
5 -14.2438 2.00000
6 -13.0872 2.00000
7 -12.9967 2.00000
8 -11.0538 2.00000
9 -10.2815 2.00000
10 -9.7222 2.00000
11 -9.4964 2.00000
12 -9.3347 2.00000
13 -9.1818 2.00000
14 -8.8310 2.00000
15 -8.7404 2.00000
16 -8.6513 2.00000
17 -8.1280 2.00000
18 -7.6556 2.00000
19 -7.5451 2.00000
20 -7.2382 2.00000
21 -7.0631 2.00000
22 -6.9064 2.00000
23 -6.2659 2.00084
24 -6.1310 2.01402
25 -5.8834 1.98124
26 0.2421 0.00000
27 0.2929 0.00000
28 0.5165 0.00000
29 0.5816 0.00000
30 0.9562 0.00000
31 0.9782 0.00000
32 1.3651 0.00000
33 1.5680 0.00000
34 1.6787 0.00000
35 1.8386 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3436 2.00000
2 -23.8167 2.00000
3 -23.7941 2.00000
4 -23.2651 2.00000
5 -14.2444 2.00000
6 -13.0852 2.00000
7 -12.9958 2.00000
8 -11.0544 2.00000
9 -10.3564 2.00000
10 -9.6361 2.00000
11 -9.3562 2.00000
12 -9.3417 2.00000
13 -9.1817 2.00000
14 -9.0013 2.00000
15 -8.7400 2.00000
16 -8.6594 2.00000
17 -8.1076 2.00000
18 -7.6563 2.00000
19 -7.5459 2.00000
20 -7.2427 2.00000
21 -7.0495 2.00000
22 -6.8981 2.00000
23 -6.2723 2.00072
24 -6.1313 2.01395
25 -5.8821 1.97777
26 0.2333 0.00000
27 0.4615 0.00000
28 0.5067 0.00000
29 0.7077 0.00000
30 0.7288 0.00000
31 0.7864 0.00000
32 1.3454 0.00000
33 1.4618 0.00000
34 1.6919 0.00000
35 1.7344 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3436 2.00000
2 -23.8167 2.00000
3 -23.7941 2.00000
4 -23.2651 2.00000
5 -14.2438 2.00000
6 -13.0873 2.00000
7 -12.9967 2.00000
8 -11.0537 2.00000
9 -10.2797 2.00000
10 -9.7225 2.00000
11 -9.4968 2.00000
12 -9.3353 2.00000
13 -9.1835 2.00000
14 -8.8302 2.00000
15 -8.7392 2.00000
16 -8.6520 2.00000
17 -8.1276 2.00000
18 -7.6559 2.00000
19 -7.5455 2.00000
20 -7.2377 2.00000
21 -7.0635 2.00000
22 -6.9061 2.00000
23 -6.2652 2.00086
24 -6.1297 2.01433
25 -5.8882 1.99284
26 0.3151 0.00000
27 0.3361 0.00000
28 0.5035 0.00000
29 0.6297 0.00000
30 0.9384 0.00000
31 1.0481 0.00000
32 1.3954 0.00000
33 1.4270 0.00000
34 1.5242 0.00000
35 1.6471 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3437 2.00000
2 -23.8167 2.00000
3 -23.7940 2.00000
4 -23.2650 2.00000
5 -14.2437 2.00000
6 -13.0872 2.00000
7 -12.9967 2.00000
8 -11.0537 2.00000
9 -10.2812 2.00000
10 -9.7222 2.00000
11 -9.4967 2.00000
12 -9.3347 2.00000
13 -9.1820 2.00000
14 -8.8309 2.00000
15 -8.7404 2.00000
16 -8.6509 2.00000
17 -8.1283 2.00000
18 -7.6556 2.00000
19 -7.5451 2.00000
20 -7.2380 2.00000
21 -7.0620 2.00000
22 -6.9062 2.00000
23 -6.2673 2.00081
24 -6.1302 2.01420
25 -5.8845 1.98393
26 0.2159 0.00000
27 0.3412 0.00000
28 0.5635 0.00000
29 0.6621 0.00000
30 0.9356 0.00000
31 1.0965 0.00000
32 1.2734 0.00000
33 1.4430 0.00000
34 1.4982 0.00000
35 1.7341 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3437 2.00000
2 -23.8166 2.00000
3 -23.7941 2.00000
4 -23.2650 2.00000
5 -14.2445 2.00000
6 -13.0853 2.00000
7 -12.9958 2.00000
8 -11.0543 2.00000
9 -10.3547 2.00000
10 -9.6370 2.00000
11 -9.3556 2.00000
12 -9.3420 2.00000
13 -9.1835 2.00000
14 -9.0011 2.00000
15 -8.7383 2.00000
16 -8.6599 2.00000
17 -8.1075 2.00000
18 -7.6565 2.00000
19 -7.5466 2.00000
20 -7.2421 2.00000
21 -7.0500 2.00000
22 -6.8978 2.00000
23 -6.2715 2.00073
24 -6.1295 2.01437
25 -5.8870 1.99019
26 0.2773 0.00000
27 0.4108 0.00000
28 0.4964 0.00000
29 0.7469 0.00000
30 0.9156 0.00000
31 0.9597 0.00000
32 1.1631 0.00000
33 1.4065 0.00000
34 1.6050 0.00000
35 1.6977 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3432 2.00000
2 -23.8163 2.00000
3 -23.7938 2.00000
4 -23.2647 2.00000
5 -14.2436 2.00000
6 -13.0871 2.00000
7 -12.9964 2.00000
8 -11.0533 2.00000
9 -10.2792 2.00000
10 -9.7221 2.00000
11 -9.4967 2.00000
12 -9.3349 2.00000
13 -9.1835 2.00000
14 -8.8298 2.00000
15 -8.7388 2.00000
16 -8.6511 2.00000
17 -8.1276 2.00000
18 -7.6551 2.00000
19 -7.5450 2.00000
20 -7.2366 2.00000
21 -7.0619 2.00000
22 -6.9054 2.00000
23 -6.2661 2.00084
24 -6.1281 2.01470
25 -5.8888 1.99440
26 0.2529 0.00000
27 0.3824 0.00000
28 0.5393 0.00000
29 0.6422 0.00000
30 1.0832 0.00000
31 1.2010 0.00000
32 1.3661 0.00000
33 1.4356 0.00000
34 1.5156 0.00000
35 1.7056 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
13.693 -16.779 -0.030 -0.021 -0.000 0.037 0.026 0.000
-16.779 20.589 0.038 0.027 0.000 -0.048 -0.034 -0.001
-0.030 0.038 -10.256 0.013 -0.040 12.670 -0.017 0.053
-0.021 0.027 0.013 -10.262 0.061 -0.017 12.678 -0.082
-0.000 0.000 -0.040 0.061 -10.367 0.053 -0.082 12.819
0.037 -0.048 12.670 -0.017 0.053 -15.572 0.023 -0.072
0.026 -0.034 -0.017 12.678 -0.082 0.023 -15.583 0.110
0.000 -0.001 0.053 -0.082 12.819 -0.072 0.110 -15.772
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.104 0.070 0.000 0.042 0.028 0.000
0.579 0.140 0.097 0.067 0.001 0.019 0.013 0.000
0.104 0.097 2.253 -0.030 0.078 0.271 -0.019 0.054
0.070 0.067 -0.030 2.290 -0.121 -0.018 0.284 -0.084
0.000 0.001 0.078 -0.121 2.487 0.054 -0.084 0.425
0.042 0.019 0.271 -0.018 0.054 0.036 -0.006 0.016
0.028 0.013 -0.019 0.284 -0.084 -0.006 0.041 -0.024
0.000 0.000 0.054 -0.084 0.425 0.016 -0.024 0.081
------------------------ 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 327.52022 1156.72130 -389.03080 -76.06155 -144.04343 -680.94750
Hartree 981.17775 1627.86396 453.07397 -55.56227 -92.46744 -442.81297
E(xc) -204.45696 -204.02067 -204.85040 0.03101 -0.18149 -0.60889
Local -1883.66175 -3345.17981 -654.73516 132.45313 229.01045 1100.46478
n-local 14.87891 14.68524 15.85745 -0.70768 0.75988 1.04731
augment 7.40644 6.96410 7.89327 0.07679 0.14897 0.70784
Kinetic 746.66841 733.11773 761.24828 -0.14704 6.83556 21.86375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9339175 -2.3150936 -3.0103274 0.0823845 0.0625055 -0.2856793
in kB -4.7006560 -3.7091905 -4.8230784 0.1319945 0.1001449 -0.4577090
external PRESSURE = -4.4109750 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.175E+03 0.585E+02 0.377E+02 -.187E+03 -.671E+02 0.179E+00 0.122E+02 0.859E+01 0.116E-03 -.609E-06 -.476E-04
-.185E+03 -.656E+02 0.973E+02 0.201E+03 0.714E+02 -.104E+03 -.158E+02 -.589E+01 0.653E+01 0.133E-03 0.298E-04 -.110E-03
0.960E+02 0.523E+02 -.205E+03 -.969E+02 -.578E+02 0.228E+03 0.908E+00 0.566E+01 -.229E+02 -.189E-03 0.554E-04 -.388E-04
0.130E+03 -.124E+03 0.839E+02 -.146E+03 0.125E+03 -.993E+02 0.166E+02 -.814E+00 0.155E+02 0.989E-04 0.172E-03 -.395E-04
0.102E+03 0.146E+03 -.193E+02 -.105E+03 -.149E+03 0.196E+02 0.265E+01 0.273E+01 -.175E+00 -.189E-03 -.159E-03 0.695E-04
-.164E+03 0.882E+02 0.380E+02 0.167E+03 -.899E+02 -.383E+02 -.311E+01 0.166E+01 0.365E+00 0.160E-03 0.518E-03 -.152E-03
0.102E+03 -.107E+03 -.125E+03 -.103E+03 0.109E+03 0.127E+03 0.770E+00 -.233E+01 -.181E+01 -.199E-04 0.175E-03 0.617E-04
-.529E+02 -.159E+03 0.807E+02 0.534E+02 0.162E+03 -.813E+02 -.504E+00 -.310E+01 0.584E+00 0.271E-03 -.277E-03 -.463E-04
0.627E+01 0.401E+02 -.327E+02 -.606E+01 -.426E+02 0.347E+02 -.167E+00 0.254E+01 -.201E+01 -.156E-04 -.353E-04 0.128E-04
0.439E+02 0.195E+02 0.277E+02 -.463E+02 -.199E+02 -.298E+02 0.241E+01 0.297E+00 0.205E+01 -.111E-04 -.961E-05 0.998E-05
-.269E+02 0.260E+02 0.416E+02 0.278E+02 -.274E+02 -.443E+02 -.920E+00 0.143E+01 0.273E+01 0.162E-05 0.264E-04 -.467E-05
-.437E+02 0.125E+02 -.285E+02 0.458E+02 -.128E+02 0.307E+02 -.214E+01 0.235E+00 -.231E+01 -.365E-05 0.326E-04 -.183E-04
0.491E+02 -.196E+02 -.114E+02 -.521E+02 0.203E+02 0.114E+02 0.307E+01 -.856E+00 0.435E-01 0.928E-05 0.344E-05 0.229E-04
-.110E+02 -.288E+02 -.461E+02 0.125E+02 0.303E+02 0.484E+02 -.161E+01 -.144E+01 -.231E+01 -.587E-05 0.252E-04 0.217E-04
-.560E+00 -.848E+01 0.150E+02 0.246E+01 0.121E+02 -.178E+02 -.191E+01 -.373E+01 0.278E+01 0.399E-05 -.231E-04 0.241E-04
0.283E+01 -.257E+02 0.490E+02 -.341E+01 0.267E+02 -.520E+02 0.575E+00 -.944E+00 0.303E+01 0.231E-04 -.850E-05 0.445E-05
-.276E+02 -.414E+02 -.170E+02 0.290E+02 0.437E+02 0.188E+02 -.132E+01 -.223E+01 -.185E+01 -.201E-04 -.191E-04 -.203E-04
0.164E+02 0.100E+02 -.122E+02 -.183E+02 -.138E+02 0.149E+02 0.191E+01 0.374E+01 -.279E+01 0.269E-04 0.209E-04 0.149E-05
-----------------------------------------------------------------------------------------------
-.152E+01 -.914E+01 -.595E+01 -.249E-13 0.107E-13 0.657E-13 0.150E+01 0.915E+01 0.597E+01 0.389E-03 0.526E-03 -.249E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75202 2.26168 4.96831 0.028282 0.027612 0.047334
5.96313 4.59665 4.26138 -0.070630 -0.089198 0.026821
3.09606 3.48797 6.74829 -0.034729 0.165510 -0.108907
3.51073 5.51100 5.00306 -0.009444 -0.031891 0.030974
3.35248 2.14953 5.81849 -0.047639 0.052731 0.128474
6.15978 2.98716 4.53480 0.000606 0.016241 0.001290
2.91063 5.10753 6.48490 -0.046132 -0.040743 0.095610
4.96238 5.89568 4.32422 -0.013513 0.008329 -0.016758
3.43320 0.99165 6.73827 0.037476 0.034731 0.056646
2.23039 2.00912 4.85359 0.003780 -0.044038 -0.077500
6.59422 2.32970 3.27641 0.067412 0.026802 -0.008267
7.16790 2.86456 5.62718 -0.047035 -0.086354 -0.031359
1.47341 5.49956 6.47204 0.045683 -0.109386 0.044936
3.67021 5.79515 7.56754 -0.022454 0.047312 -0.039497
3.41115 9.26056 5.05158 -0.008467 -0.099227 -0.029861
4.69947 6.33835 2.93336 -0.005372 0.077014 -0.006968
5.58610 6.93716 5.18065 0.123544 0.056603 -0.060459
3.12759 8.70219 5.46650 -0.001367 -0.012049 -0.052509
-----------------------------------------------------------------------------------
total drift: -0.012549 0.006327 0.018958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2814071117 eV
energy without entropy= -91.2975112116 energy(sigma->0) = -91.28677514
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.217
2 1.235 2.976 0.005 4.216
3 1.240 2.962 0.006 4.208
4 1.240 2.965 0.006 4.210
5 0.674 0.957 0.305 1.936
6 0.671 0.952 0.307 1.930
7 0.674 0.956 0.299 1.930
8 0.675 0.959 0.306 1.939
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.575
User time (sec): 160.740
System time (sec): 0.836
Elapsed time (sec): 161.924
Maximum memory used (kb): 888720.
Average memory used (kb): N/A
Minor page faults: 168870
Major page faults: 0
Voluntary context switches: 4330