iterations/neb0_image01_iter173_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 04:33:27
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 0.465 0.254 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.377 0.672- 7 1.64 5 1.64
4 0.268 0.641 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.537 0.640 0.363- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.326 0.124 0.644- 5 1.49
10 0.211 0.260 0.474- 5 1.49
11 0.667 0.251 0.327- 6 1.48
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.676 0.320- 8 1.49
16 0.638 0.707 0.276- 8 1.49
17 0.558 0.686 0.505- 8 1.50
18 0.356 0.678 0.609- 4 0.97
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)
0.464971770 0.253948040 0.476827610
0.556695430 0.476542360 0.353184840
0.325182450 0.377266220 0.671619720
0.267730520 0.641437130 0.628783940
0.327159590 0.251049280 0.566196840
0.597969280 0.335877990 0.427113910
0.256328470 0.513462760 0.732565190
0.537495850 0.639681760 0.362923950
0.326296940 0.124473950 0.644206660
0.210583320 0.259727850 0.473827250
0.667136700 0.250736820 0.327098540
0.684184530 0.366762280 0.544894250
0.110167050 0.493619370 0.750943940
0.327314960 0.540730570 0.860712100
0.399511440 0.676406410 0.320399630
0.638077710 0.707274360 0.276126020
0.557741240 0.685648810 0.504551030
0.355538690 0.677871880 0.609082470
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)
0.46497177 0.25394804 0.47682761
0.55669543 0.47654236 0.35318484
0.32518245 0.37726622 0.67161972
0.26773052 0.64143713 0.62878394
0.32715959 0.25104928 0.56619684
0.59796928 0.33587799 0.42711391
0.25632847 0.51346276 0.73256519
0.53749585 0.63968176 0.36292395
0.32629694 0.12447395 0.64420666
0.21058332 0.25972785 0.47382725
0.66713670 0.25073682 0.32709854
0.68418453 0.36676228 0.54489425
0.11016705 0.49361937 0.75094394
0.32731496 0.54073057 0.86071210
0.39951144 0.67640641 0.32039963
0.63807771 0.70727436 0.27612602
0.55774124 0.68564881 0.50455103
0.35553869 0.67787188 0.60908247
position of ions in cartesian coordinates (Angst):
4.64971770 2.53948040 4.76827610
5.56695430 4.76542360 3.53184840
3.25182450 3.77266220 6.71619720
2.67730520 6.41437130 6.28783940
3.27159590 2.51049280 5.66196840
5.97969280 3.35877990 4.27113910
2.56328470 5.13462760 7.32565190
5.37495850 6.39681760 3.62923950
3.26296940 1.24473950 6.44206660
2.10583320 2.59727850 4.73827250
6.67136700 2.50736820 3.27098540
6.84184530 3.66762280 5.44894250
1.10167050 4.93619370 7.50943940
3.27314960 5.40730570 8.60712100
3.99511440 6.76406410 3.20399630
6.38077710 7.07274360 2.76126020
5.57741240 6.85648810 5.04551030
3.55538690 6.77871880 6.09082470
--------------------------------------------------------------------------------------------------------
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 1336
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 : 624
total energy-change (2. order) : 0.3655675E+03 (-0.1429765E+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 = 839.43170457
-Hartree energ DENC = -2634.13686932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84149593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00093041
eigenvalues EBANDS = -272.29460688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.56747271 eV
energy without entropy = 365.56654230 energy(sigma->0) = 365.56716257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3624104E+03 (-0.3494838E+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 = 839.43170457
-Hartree energ DENC = -2634.13686932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84149593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00317040
eigenvalues EBANDS = -634.70726851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15705106 eV
energy without entropy = 3.15388066 energy(sigma->0) = 3.15599426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9874721E+02 (-0.9839865E+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 = 839.43170457
-Hartree energ DENC = -2634.13686932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84149593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02314242
eigenvalues EBANDS = -733.47445208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59016047 eV
energy without entropy = -95.61330290 energy(sigma->0) = -95.59787462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4625457E+01 (-0.4614430E+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 = 839.43170457
-Hartree energ DENC = -2634.13686932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84149593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03076140
eigenvalues EBANDS = -738.10752829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21561771 eV
energy without entropy = -100.24637911 energy(sigma->0) = -100.22587151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9291725E-01 (-0.9287009E-01)
number of electron 49.9999934 magnetization
augmentation part 2.6725621 magnetization
Broyden mixing:
rms(total) = 0.22205E+01 rms(broyden)= 0.22195E+01
rms(prec ) = 0.27305E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2634.13686932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84149593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03034267
eigenvalues EBANDS = -738.20002681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30853496 eV
energy without entropy = -100.33887763 energy(sigma->0) = -100.31864918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8628263E+01 (-0.3102191E+01)
number of electron 49.9999944 magnetization
augmentation part 2.1088782 magnetization
Broyden mixing:
rms(total) = 0.11649E+01 rms(broyden)= 0.11646E+01
rms(prec ) = 0.12970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2737.03394233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61134107
PAW double counting = 3103.52639551 -3041.93844967
entropy T*S EENTRO = 0.02685226
eigenvalues EBANDS = -631.93932416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68027155 eV
energy without entropy = -91.70712381 energy(sigma->0) = -91.68922230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8000366E+00 (-0.1826791E+00)
number of electron 49.9999945 magnetization
augmentation part 2.0223805 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00
rms(prec ) = 0.58865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
1.1402 1.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2763.07092581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69679656
PAW double counting = 4721.88323466 -4660.40426433
entropy T*S EENTRO = 0.02629608
eigenvalues EBANDS = -607.07822792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88023500 eV
energy without entropy = -90.90653107 energy(sigma->0) = -90.88900035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3738102E+00 (-0.5482994E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0449453 magnetization
Broyden mixing:
rms(total) = 0.16717E+00 rms(broyden)= 0.16715E+00
rms(prec ) = 0.22611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1973 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2777.94518259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93694381
PAW double counting = 5440.01806533 -5378.54018780
entropy T*S EENTRO = 0.02342242
eigenvalues EBANDS = -593.06634172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50642479 eV
energy without entropy = -90.52984721 energy(sigma->0) = -90.51423226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8193831E-01 (-0.1297918E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0484593 magnetization
Broyden mixing:
rms(total) = 0.42435E-01 rms(broyden)= 0.42413E-01
rms(prec ) = 0.83268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
2.3861 1.1114 1.1114 1.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2793.58179224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95134155
PAW double counting = 5741.56006823 -5680.13666589
entropy T*S EENTRO = 0.02201892
eigenvalues EBANDS = -578.30631282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42448648 eV
energy without entropy = -90.44650540 energy(sigma->0) = -90.43182612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4510260E-02 (-0.4742314E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0375974 magnetization
Broyden mixing:
rms(total) = 0.32664E-01 rms(broyden)= 0.32649E-01
rms(prec ) = 0.54600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
2.2212 2.2212 0.9319 1.1354 1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2801.97461315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31503377
PAW double counting = 5778.88090745 -5717.47317149
entropy T*S EENTRO = 0.02116480
eigenvalues EBANDS = -570.25615337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41997622 eV
energy without entropy = -90.44114102 energy(sigma->0) = -90.42703116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4309111E-02 (-0.9041214E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0421221 magnetization
Broyden mixing:
rms(total) = 0.11510E-01 rms(broyden)= 0.11505E-01
rms(prec ) = 0.30894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
2.6497 1.9854 1.0082 1.2108 1.1949 1.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2802.49533586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23746452
PAW double counting = 5719.87473967 -5658.43062722
entropy T*S EENTRO = 0.02110837
eigenvalues EBANDS = -569.69849058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42428533 eV
energy without entropy = -90.44539370 energy(sigma->0) = -90.43132146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2986503E-02 (-0.6093380E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0444207 magnetization
Broyden mixing:
rms(total) = 0.12844E-01 rms(broyden)= 0.12837E-01
rms(prec ) = 0.23074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
2.6160 2.6160 0.9552 1.1416 1.1416 1.0497 1.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2805.28270042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33378420
PAW double counting = 5727.58831894 -5666.13753332
entropy T*S EENTRO = 0.02078072
eigenvalues EBANDS = -567.01677773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42727184 eV
energy without entropy = -90.44805256 energy(sigma->0) = -90.43419874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2636974E-02 (-0.1469785E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0426382 magnetization
Broyden mixing:
rms(total) = 0.79090E-02 rms(broyden)= 0.79074E-02
rms(prec ) = 0.14797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
3.2490 2.5769 1.9551 0.9354 1.0964 1.0964 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2806.29164628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33154886
PAW double counting = 5711.81825220 -5650.36434252
entropy T*S EENTRO = 0.02060006
eigenvalues EBANDS = -566.01117689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42990881 eV
energy without entropy = -90.45050887 energy(sigma->0) = -90.43677550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3412308E-02 (-0.1746172E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0411513 magnetization
Broyden mixing:
rms(total) = 0.77092E-02 rms(broyden)= 0.77056E-02
rms(prec ) = 0.10851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
4.2411 2.4172 2.4172 1.1677 1.1677 1.0302 0.8867 0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2807.81209772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37130992
PAW double counting = 5722.02722683 -5660.57299697
entropy T*S EENTRO = 0.02035213
eigenvalues EBANDS = -564.53397108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43332112 eV
energy without entropy = -90.45367325 energy(sigma->0) = -90.44010516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1332224E-02 (-0.2901139E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0406238 magnetization
Broyden mixing:
rms(total) = 0.54103E-02 rms(broyden)= 0.54096E-02
rms(prec ) = 0.76952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
4.6617 2.4948 2.4948 1.0676 1.0676 1.1330 1.1330 1.0453 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2808.22553498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38116949
PAW double counting = 5722.38497302 -5660.93223840
entropy T*S EENTRO = 0.02027531
eigenvalues EBANDS = -564.13015355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43465334 eV
energy without entropy = -90.45492865 energy(sigma->0) = -90.44141178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1358509E-02 (-0.1063172E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0427052 magnetization
Broyden mixing:
rms(total) = 0.38743E-02 rms(broyden)= 0.38684E-02
rms(prec ) = 0.54410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7891
5.4958 2.6805 2.6805 1.6034 1.0535 1.0535 1.0827 1.0827 1.0384 1.0384
0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2808.13110310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36673173
PAW double counting = 5717.12011780 -5655.66386659
entropy T*S EENTRO = 0.02036025
eigenvalues EBANDS = -564.21510772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43601185 eV
energy without entropy = -90.45637210 energy(sigma->0) = -90.44279860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8061682E-03 (-0.1662331E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0425160 magnetization
Broyden mixing:
rms(total) = 0.32049E-02 rms(broyden)= 0.32046E-02
rms(prec ) = 0.40019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
6.0864 2.8167 2.1837 2.1837 0.9957 0.9957 1.1048 1.1048 1.0283 1.0283
0.9602 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2808.22396453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36657024
PAW double counting = 5717.79384729 -5656.33906819
entropy T*S EENTRO = 0.02036824
eigenvalues EBANDS = -564.12142683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43681802 eV
energy without entropy = -90.45718625 energy(sigma->0) = -90.44360743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1903109E-03 (-0.3075568E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0425463 magnetization
Broyden mixing:
rms(total) = 0.24939E-02 rms(broyden)= 0.24938E-02
rms(prec ) = 0.31894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
6.7310 3.3587 2.5080 2.0605 1.0893 1.0893 1.4949 1.1335 1.1335 1.0859
1.0859 0.8888 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2808.16136883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36168392
PAW double counting = 5717.12589133 -5655.67030013
entropy T*S EENTRO = 0.02033159
eigenvalues EBANDS = -564.18010198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43700833 eV
energy without entropy = -90.45733992 energy(sigma->0) = -90.44378553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3228566E-03 (-0.1000236E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0419882 magnetization
Broyden mixing:
rms(total) = 0.93582E-03 rms(broyden)= 0.93422E-03
rms(prec ) = 0.12187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
6.9711 3.7933 2.5674 2.1952 1.0547 1.0547 1.3876 1.1056 1.1056 1.1479
1.1479 0.9435 0.8430 0.7992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2808.21483435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36445220
PAW double counting = 5721.35049708 -5659.89540931
entropy T*S EENTRO = 0.02025156
eigenvalues EBANDS = -564.12914413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43733119 eV
energy without entropy = -90.45758275 energy(sigma->0) = -90.44408171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4178475E-04 (-0.2482703E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0419542 magnetization
Broyden mixing:
rms(total) = 0.67937E-03 rms(broyden)= 0.67877E-03
rms(prec ) = 0.85341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
7.2435 3.8917 2.5807 2.1866 1.5989 1.0490 1.0490 1.1086 1.1086 1.1474
1.1474 0.9529 0.8748 0.7711 0.7711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2808.20826325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36393153
PAW double counting = 5720.93826710 -5659.48320543
entropy T*S EENTRO = 0.02027022
eigenvalues EBANDS = -564.13522891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43737297 eV
energy without entropy = -90.45764319 energy(sigma->0) = -90.44412971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.3172015E-04 (-0.6513811E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0419029 magnetization
Broyden mixing:
rms(total) = 0.69421E-03 rms(broyden)= 0.69409E-03
rms(prec ) = 0.86945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
7.4648 4.2541 2.6876 2.4125 2.0135 1.1142 1.1142 1.0608 1.0608 1.1509
1.1509 1.1461 0.9298 0.9298 0.9030 0.8217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2808.21748053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36471597
PAW double counting = 5720.82950579 -5659.37471739
entropy T*S EENTRO = 0.02028266
eigenvalues EBANDS = -564.12656695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43740469 eV
energy without entropy = -90.45768735 energy(sigma->0) = -90.44416558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.4424316E-04 (-0.7341570E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0418567 magnetization
Broyden mixing:
rms(total) = 0.51894E-03 rms(broyden)= 0.51886E-03
rms(prec ) = 0.65693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8922
7.6611 4.5501 2.8222 2.5256 2.1463 1.5364 1.0385 1.0385 1.1039 1.1039
1.0756 1.0756 1.0082 1.0082 0.8726 0.8726 0.7288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2808.21045116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36472624
PAW double counting = 5720.08423060 -5658.62947786
entropy T*S EENTRO = 0.02029326
eigenvalues EBANDS = -564.13362577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43744893 eV
energy without entropy = -90.45774219 energy(sigma->0) = -90.44421335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4958817E-05 (-0.3777140E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0418567 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.43170457
-Hartree energ DENC = -2808.19958699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36408351
PAW double counting = 5719.64832783 -5658.19335325
entropy T*S EENTRO = 0.02029020
eigenvalues EBANDS = -564.14407096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43745389 eV
energy without entropy = -90.45774409 energy(sigma->0) = -90.44421729
--------------------------------------------------------------------------------------------------------
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 -79.7132 2 -79.7520 3 -79.6691 4 -79.5692 5 -93.1582
6 -93.1395 7 -92.9313 8 -92.9147 9 -39.6933 10 -39.7013
11 -39.6693 12 -39.6572 13 -39.5752 14 -39.5197 15 -39.8210
16 -39.8427 17 -39.9533 18 -43.8676
E-fermi : -5.8330 XC(G=0): -2.6578 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2017 2.00000
2 -24.0109 2.00000
3 -23.6828 2.00000
4 -23.3552 2.00000
5 -14.1299 2.00000
6 -13.4142 2.00000
7 -12.6469 2.00000
8 -11.6117 2.00000
9 -10.6182 2.00000
10 -9.7358 2.00000
11 -9.4753 2.00000
12 -9.2419 2.00000
13 -9.0489 2.00000
14 -8.6039 2.00000
15 -8.4651 2.00000
16 -8.2208 2.00000
17 -7.9487 2.00000
18 -7.7765 2.00000
19 -7.1313 2.00000
20 -6.9095 2.00000
21 -6.7535 2.00000
22 -6.5717 2.00000
23 -6.3233 2.00287
24 -6.1932 2.02881
25 -5.9880 1.96669
26 -0.0243 0.00000
27 0.0475 0.00000
28 0.5214 0.00000
29 0.6553 0.00000
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31 1.0762 0.00000
32 1.3620 0.00000
33 1.4831 0.00000
34 1.6296 0.00000
35 1.6481 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2022 2.00000
2 -24.0114 2.00000
3 -23.6832 2.00000
4 -23.3557 2.00000
5 -14.1301 2.00000
6 -13.4145 2.00000
7 -12.6475 2.00000
8 -11.6121 2.00000
9 -10.6178 2.00000
10 -9.7355 2.00000
11 -9.4778 2.00000
12 -9.2423 2.00000
13 -9.0487 2.00000
14 -8.6043 2.00000
15 -8.4652 2.00000
16 -8.2205 2.00000
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18 -7.7772 2.00000
19 -7.1336 2.00000
20 -6.9114 2.00000
21 -6.7541 2.00000
22 -6.5727 2.00000
23 -6.3249 2.00277
24 -6.1881 2.03080
25 -5.9936 1.98166
26 0.0019 0.00000
27 0.1547 0.00000
28 0.5797 0.00000
29 0.6608 0.00000
30 0.7558 0.00000
31 0.9117 0.00000
32 1.2265 0.00000
33 1.4205 0.00000
34 1.6173 0.00000
35 1.6906 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2023 2.00000
2 -24.0114 2.00000
3 -23.6832 2.00000
4 -23.3556 2.00000
5 -14.1298 2.00000
6 -13.4143 2.00000
7 -12.6484 2.00000
8 -11.6124 2.00000
9 -10.6162 2.00000
10 -9.7367 2.00000
11 -9.4760 2.00000
12 -9.2425 2.00000
13 -9.0486 2.00000
14 -8.6027 2.00000
15 -8.4687 2.00000
16 -8.2228 2.00000
17 -7.9528 2.00000
18 -7.7767 2.00000
19 -7.1304 2.00000
20 -6.9117 2.00000
21 -6.7583 2.00000
22 -6.5710 2.00000
23 -6.3196 2.00311
24 -6.1927 2.02900
25 -5.9838 1.95465
26 -0.0060 0.00000
27 0.0785 0.00000
28 0.4864 0.00000
29 0.6526 0.00000
30 0.9481 0.00000
31 0.9641 0.00000
32 1.0700 0.00000
33 1.4057 0.00000
34 1.5560 0.00000
35 1.6989 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2023 2.00000
2 -24.0114 2.00000
3 -23.6833 2.00000
4 -23.3556 2.00000
5 -14.1302 2.00000
6 -13.4142 2.00000
7 -12.6474 2.00000
8 -11.6125 2.00000
9 -10.6181 2.00000
10 -9.7363 2.00000
11 -9.4765 2.00000
12 -9.2439 2.00000
13 -9.0471 2.00000
14 -8.6026 2.00000
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19 -7.1326 2.00000
20 -6.9083 2.00000
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22 -6.5719 2.00000
23 -6.3247 2.00278
24 -6.1957 2.02786
25 -5.9886 1.96846
26 -0.0027 0.00000
27 0.1725 0.00000
28 0.4554 0.00000
29 0.6675 0.00000
30 0.7788 0.00000
31 1.0020 0.00000
32 1.1579 0.00000
33 1.4068 0.00000
34 1.5727 0.00000
35 1.6575 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2023 2.00000
2 -24.0114 2.00000
3 -23.6833 2.00000
4 -23.3556 2.00000
5 -14.1298 2.00000
6 -13.4143 2.00000
7 -12.6485 2.00000
8 -11.6122 2.00000
9 -10.6155 2.00000
10 -9.7360 2.00000
11 -9.4781 2.00000
12 -9.2425 2.00000
13 -9.0480 2.00000
14 -8.6026 2.00000
15 -8.4684 2.00000
16 -8.2221 2.00000
17 -7.9532 2.00000
18 -7.7766 2.00000
19 -7.1322 2.00000
20 -6.9125 2.00000
21 -6.7579 2.00000
22 -6.5712 2.00000
23 -6.3205 2.00305
24 -6.1870 2.03124
25 -5.9885 1.96809
26 0.0214 0.00000
27 0.1441 0.00000
28 0.5758 0.00000
29 0.7081 0.00000
30 0.8426 0.00000
31 1.0174 0.00000
32 1.1955 0.00000
33 1.2513 0.00000
34 1.4574 0.00000
35 1.5311 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2023 2.00000
2 -24.0113 2.00000
3 -23.6832 2.00000
4 -23.3557 2.00000
5 -14.1299 2.00000
6 -13.4140 2.00000
7 -12.6486 2.00000
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14 -8.6009 2.00000
15 -8.4690 2.00000
16 -8.2240 2.00000
17 -7.9534 2.00000
18 -7.7766 2.00000
19 -7.1310 2.00000
20 -6.9094 2.00000
21 -6.7585 2.00000
22 -6.5702 2.00000
23 -6.3206 2.00305
24 -6.1944 2.02836
25 -5.9834 1.95349
26 0.0290 0.00000
27 0.1496 0.00000
28 0.5144 0.00000
29 0.6732 0.00000
30 0.8237 0.00000
31 1.0027 0.00000
32 1.1063 0.00000
33 1.2762 0.00000
34 1.4474 0.00000
35 1.7445 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2020 2.00000
2 -24.0114 2.00000
3 -23.6832 2.00000
4 -23.3558 2.00000
5 -14.1302 2.00000
6 -13.4142 2.00000
7 -12.6476 2.00000
8 -11.6122 2.00000
9 -10.6174 2.00000
10 -9.7356 2.00000
11 -9.4783 2.00000
12 -9.2440 2.00000
13 -9.0465 2.00000
14 -8.6024 2.00000
15 -8.4655 2.00000
16 -8.2216 2.00000
17 -7.9505 2.00000
18 -7.7773 2.00000
19 -7.1344 2.00000
20 -6.9092 2.00000
21 -6.7542 2.00000
22 -6.5721 2.00000
23 -6.3257 2.00273
24 -6.1897 2.03015
25 -5.9932 1.98066
26 0.0135 0.00000
27 0.2546 0.00000
28 0.6042 0.00000
29 0.6573 0.00000
30 0.8053 0.00000
31 0.9798 0.00000
32 1.1829 0.00000
33 1.2584 0.00000
34 1.3851 0.00000
35 1.5593 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2019 2.00000
2 -24.0110 2.00000
3 -23.6828 2.00000
4 -23.3553 2.00000
5 -14.1298 2.00000
6 -13.4138 2.00000
7 -12.6484 2.00000
8 -11.6118 2.00000
9 -10.6149 2.00000
10 -9.7358 2.00000
11 -9.4784 2.00000
12 -9.2439 2.00000
13 -9.0454 2.00000
14 -8.6003 2.00000
15 -8.4684 2.00000
16 -8.2228 2.00000
17 -7.9534 2.00000
18 -7.7762 2.00000
19 -7.1323 2.00000
20 -6.9097 2.00000
21 -6.7577 2.00000
22 -6.5701 2.00000
23 -6.3207 2.00304
24 -6.1880 2.03084
25 -5.9877 1.96583
26 0.0527 0.00000
27 0.2120 0.00000
28 0.5675 0.00000
29 0.6587 0.00000
30 0.9439 0.00000
31 1.0758 0.00000
32 1.1401 0.00000
33 1.2784 0.00000
34 1.4196 0.00000
35 1.5289 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
13.684 -16.768 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.768 20.575 0.049 0.024 -0.003 -0.061 -0.031 0.003
-0.038 0.049 -10.250 0.015 -0.038 12.661 -0.020 0.051
-0.019 0.024 0.015 -10.259 0.064 -0.020 12.674 -0.086
0.002 -0.003 -0.038 0.064 -10.350 0.051 -0.086 12.796
0.048 -0.061 12.661 -0.020 0.051 -15.560 0.027 -0.069
0.024 -0.031 -0.020 12.674 -0.086 0.027 -15.577 0.116
-0.003 0.003 0.051 -0.086 12.796 -0.069 0.116 -15.741
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.133 0.065 -0.006 0.054 0.026 -0.002
0.577 0.140 0.124 0.062 -0.007 0.024 0.012 -0.001
0.133 0.124 2.264 -0.028 0.077 0.276 -0.020 0.053
0.065 0.062 -0.028 2.296 -0.130 -0.020 0.291 -0.089
-0.006 -0.007 0.077 -0.130 2.466 0.053 -0.089 0.414
0.054 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.089 0.414 0.015 -0.025 0.078
------------------------ 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 -0.26625 880.04851 -40.35257 -53.38855 -61.08461 -602.46362
Hartree 724.41520 1330.36495 753.41290 -52.42086 -30.11935 -425.39413
E(xc) -204.07507 -203.56495 -204.37849 0.04738 -0.05913 -0.38450
Local -1297.33450 -2768.86093 -1307.18643 111.62918 86.70495 1011.13630
n-local 16.98345 16.39189 15.98321 0.37719 -0.73570 -0.21623
augment 6.82640 6.77899 8.15063 -0.45448 0.32935 0.70564
Kinetic 742.70770 728.32028 763.58836 -5.81944 4.83485 16.53346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2100143 -2.9882222 -3.2493212 -0.0295963 -0.1296315 -0.0830854
in kB -5.1430122 -4.7876618 -5.2059887 -0.0474186 -0.2076927 -0.1331176
external PRESSURE = -5.0455542 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
-----------------------------------------------------------------------------------------------
-.277E+02 0.169E+03 0.560E+02 0.286E+02 -.185E+03 -.638E+02 -.902E+00 0.156E+02 0.783E+01 -.200E-03 0.531E-04 0.354E-03
-.552E+02 -.367E+02 0.141E+03 0.511E+02 0.316E+02 -.158E+03 0.413E+01 0.515E+01 0.168E+02 0.167E-03 -.513E-04 -.109E-02
0.126E+02 0.546E+02 -.128E+03 0.420E+00 -.565E+02 0.137E+03 -.130E+02 0.166E+01 -.924E+01 0.105E-03 -.320E-03 0.271E-03
0.105E+03 -.165E+03 0.201E+02 -.139E+03 0.175E+03 -.325E+02 0.345E+02 -.101E+02 0.123E+02 -.851E-03 0.908E-03 0.411E-03
0.110E+03 0.134E+03 0.296E+00 -.112E+03 -.136E+03 -.521E+00 0.287E+01 0.245E+01 0.292E+00 -.641E-03 -.377E-03 0.479E-03
-.157E+03 0.656E+02 0.153E+02 0.161E+03 -.666E+02 -.147E+02 -.361E+01 0.101E+01 -.651E+00 0.346E-03 0.112E-02 -.670E-03
0.828E+02 -.277E+02 -.144E+03 -.843E+02 0.290E+02 0.147E+03 0.142E+01 -.124E+01 -.252E+01 -.196E-03 0.831E-03 -.194E-03
-.190E+02 -.144E+03 0.399E+02 0.185E+02 0.147E+03 -.400E+02 0.517E+00 -.314E+01 0.895E-02 0.939E-04 -.840E-03 -.239E-03
0.914E+01 0.438E+02 -.237E+02 -.915E+01 -.465E+02 0.254E+02 0.180E-01 0.271E+01 -.168E+01 -.720E-04 -.927E-04 0.769E-04
0.440E+02 0.131E+02 0.278E+02 -.464E+02 -.129E+02 -.297E+02 0.246E+01 -.180E+00 0.197E+01 -.663E-04 -.440E-04 0.662E-04
-.324E+02 0.299E+02 0.312E+02 0.339E+02 -.317E+02 -.333E+02 -.149E+01 0.184E+01 0.217E+01 0.377E-04 0.822E-05 -.835E-04
-.416E+02 -.243E+00 -.309E+02 0.434E+02 0.874E+00 0.334E+02 -.182E+01 -.638E+00 -.248E+01 0.672E-04 0.379E-04 0.484E-04
0.481E+02 0.209E+01 -.189E+02 -.512E+02 -.250E+01 0.193E+02 0.314E+01 0.407E+00 -.396E+00 -.783E-04 0.449E-04 0.335E-04
-.109E+02 -.117E+02 -.462E+02 0.124E+02 0.123E+02 0.489E+02 -.149E+01 -.571E+00 -.271E+01 0.726E-05 0.760E-04 0.711E-04
0.294E+02 -.235E+02 0.230E+02 -.323E+02 0.242E+02 -.239E+02 0.292E+01 -.768E+00 0.896E+00 0.259E-04 -.974E-06 -.270E-04
-.270E+02 -.270E+02 0.253E+02 0.291E+02 0.285E+02 -.271E+02 -.211E+01 -.142E+01 0.183E+01 -.118E-04 -.830E-05 -.535E-04
-.182E+02 -.285E+02 -.249E+02 0.186E+02 0.294E+02 0.276E+02 -.488E+00 -.929E+00 -.278E+01 -.108E-04 0.299E-04 0.203E-04
-.707E+02 -.554E+02 0.128E+02 0.781E+02 0.587E+02 -.146E+02 -.737E+01 -.329E+01 0.184E+01 -.601E-03 -.125E-03 0.178E-03
-----------------------------------------------------------------------------------------------
-.197E+02 -.858E+01 -.236E+02 -.426E-13 -.853E-13 -.853E-13 0.197E+02 0.858E+01 0.236E+02 -.188E-02 0.125E-02 -.349E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64972 2.53948 4.76828 -0.079461 -0.023061 0.036806
5.56695 4.76542 3.53185 -0.007779 0.013499 -0.009970
3.25182 3.77266 6.71620 0.040163 -0.213724 -0.116501
2.67731 6.41437 6.28784 -0.033947 -0.023463 -0.024027
3.27160 2.51049 5.66197 0.073440 0.124201 0.066989
5.97969 3.35878 4.27114 0.030796 0.000053 -0.012419
2.56328 5.13463 7.32565 -0.055343 0.090554 0.064517
5.37496 6.39682 3.62924 0.007141 0.019280 -0.000876
3.26297 1.24474 6.44207 0.000971 -0.000333 -0.009287
2.10583 2.59728 4.73827 -0.004147 0.001295 0.001401
6.67137 2.50737 3.27099 -0.000884 0.004015 0.015027
6.84185 3.66762 5.44894 -0.012150 -0.007314 -0.005951
1.10167 4.93619 7.50944 0.017654 0.000646 -0.002635
3.27315 5.40731 8.60712 -0.010440 -0.003301 -0.015109
3.99511 6.76406 3.20400 0.012318 -0.011180 -0.018710
6.38078 7.07274 2.76126 -0.010248 -0.004153 0.012057
5.57741 6.85649 5.04551 -0.023687 -0.005852 -0.002960
3.55539 6.77872 6.09082 0.055602 0.038836 0.021647
-----------------------------------------------------------------------------------
total drift: 0.004833 -0.001620 0.001121
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4374538932 eV
energy without entropy= -90.4577440933 energy(sigma->0) = -90.44421729
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.233 2.975 0.005 4.214
3 1.235 2.976 0.004 4.215
4 1.245 2.946 0.011 4.202
5 0.670 0.954 0.305 1.930
6 0.671 0.957 0.309 1.936
7 0.674 0.962 0.302 1.939
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
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): 161.440
User time (sec): 160.524
System time (sec): 0.916
Elapsed time (sec): 161.586
Maximum memory used (kb): 889080.
Average memory used (kb): N/A
Minor page faults: 146162
Major page faults: 0
Voluntary context switches: 4781