iterations/neb0_image05_iter160_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:57:07
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 0.232 0.486- 6 1.65 5 1.65
2 0.536 0.495 0.478- 8 1.65 6 1.65
3 0.302 0.363 0.653- 7 1.64 5 1.64
4 0.235 0.585 0.514- 18 0.98 7 1.66
5 0.331 0.227 0.566- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.595 0.342 0.460- 12 1.50 11 1.51 1 1.65 2 1.65
7 0.259 0.521 0.665- 13 1.49 14 1.50 3 1.64 4 1.66
8 0.548 0.654 0.435- 16 1.48 17 1.50 15 1.50 2 1.65
9 0.337 0.115 0.662- 5 1.48
10 0.225 0.204 0.463- 5 1.49
11 0.649 0.319 0.321- 6 1.51
12 0.701 0.315 0.563- 6 1.50
13 0.132 0.529 0.743- 7 1.49
14 0.369 0.589 0.740- 7 1.50
15 0.450 0.739 0.511- 8 1.50
16 0.516 0.662 0.291- 8 1.48
17 0.683 0.706 0.475- 8 1.50
18 0.267 0.677 0.505- 4 0.98
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)
0.475068710 0.232141060 0.486071050
0.535650770 0.495179010 0.477790470
0.301798970 0.362711010 0.652734520
0.235407690 0.584882250 0.513696240
0.330638800 0.226691890 0.565613790
0.595035250 0.341825620 0.460058210
0.258809090 0.520530150 0.665109620
0.548209680 0.653974700 0.435322110
0.336583860 0.115006740 0.662195090
0.225332750 0.204015570 0.463206290
0.648772600 0.318659950 0.321237270
0.701392180 0.314679280 0.562535680
0.131933670 0.529109480 0.743105800
0.368881120 0.588915940 0.739754520
0.450307070 0.738872280 0.511229410
0.516333880 0.661942550 0.291333620
0.683079280 0.706006000 0.475149960
0.266850620 0.677374460 0.504914460
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)
0.47506871 0.23214106 0.48607105
0.53565077 0.49517901 0.47779047
0.30179897 0.36271101 0.65273452
0.23540769 0.58488225 0.51369624
0.33063880 0.22669189 0.56561379
0.59503525 0.34182562 0.46005821
0.25880909 0.52053015 0.66510962
0.54820968 0.65397470 0.43532211
0.33658386 0.11500674 0.66219509
0.22533275 0.20401557 0.46320629
0.64877260 0.31865995 0.32123727
0.70139218 0.31467928 0.56253568
0.13193367 0.52910948 0.74310580
0.36888112 0.58891594 0.73975452
0.45030707 0.73887228 0.51122941
0.51633388 0.66194255 0.29133362
0.68307928 0.70600600 0.47514996
0.26685062 0.67737446 0.50491446
position of ions in cartesian coordinates (Angst):
4.75068710 2.32141060 4.86071050
5.35650770 4.95179010 4.77790470
3.01798970 3.62711010 6.52734520
2.35407690 5.84882250 5.13696240
3.30638800 2.26691890 5.65613790
5.95035250 3.41825620 4.60058210
2.58809090 5.20530150 6.65109620
5.48209680 6.53974700 4.35322110
3.36583860 1.15006740 6.62195090
2.25332750 2.04015570 4.63206290
6.48772600 3.18659950 3.21237270
7.01392180 3.14679280 5.62535680
1.31933670 5.29109480 7.43105800
3.68881120 5.88915940 7.39754520
4.50307070 7.38872280 5.11229410
5.16333880 6.61942550 2.91333620
6.83079280 7.06006000 4.75149960
2.66850620 6.77374460 5.04914460
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3666903E+03 (-0.1431645E+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 = 1017.00749950
-Hartree energ DENC = -2812.73579681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01910610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00430332
eigenvalues EBANDS = -270.32102237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.69030110 eV
energy without entropy = 366.69460442 energy(sigma->0) = 366.69173554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3649793E+03 (-0.3517658E+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 = 1017.00749950
-Hartree energ DENC = -2812.73579681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01910610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00915049
eigenvalues EBANDS = -635.31375935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.71101792 eV
energy without entropy = 1.70186744 energy(sigma->0) = 1.70796776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9699762E+02 (-0.9665919E+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 = 1017.00749950
-Hartree energ DENC = -2812.73579681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01910610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01657840
eigenvalues EBANDS = -732.31880789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.28660270 eV
energy without entropy = -95.30318110 energy(sigma->0) = -95.29212884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4511199E+01 (-0.4501151E+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 = 1017.00749950
-Hartree energ DENC = -2812.73579681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01910610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02210388
eigenvalues EBANDS = -736.83553238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79780171 eV
energy without entropy = -99.81990559 energy(sigma->0) = -99.80516967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9078124E-01 (-0.9074503E-01)
number of electron 49.9999864 magnetization
augmentation part 2.6578107 magnetization
Broyden mixing:
rms(total) = 0.22009E+01 rms(broyden)= 0.21998E+01
rms(prec ) = 0.27075E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2812.73579681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01910610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02178517
eigenvalues EBANDS = -736.92599491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88858295 eV
energy without entropy = -99.91036812 energy(sigma->0) = -99.89584467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8419157E+01 (-0.3020778E+01)
number of electron 49.9999887 magnetization
augmentation part 2.0984107 magnetization
Broyden mixing:
rms(total) = 0.11586E+01 rms(broyden)= 0.11582E+01
rms(prec ) = 0.12916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2914.12814191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66468912
PAW double counting = 3081.66811359 -3020.04486672
entropy T*S EENTRO = 0.02545530
eigenvalues EBANDS = -632.29732649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.46942642 eV
energy without entropy = -91.49488171 energy(sigma->0) = -91.47791151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7906711E+00 (-0.1792118E+00)
number of electron 49.9999889 magnetization
augmentation part 2.0129370 magnetization
Broyden mixing:
rms(total) = 0.47947E+00 rms(broyden)= 0.47940E+00
rms(prec ) = 0.58673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1366 1.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2939.89803860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70344328
PAW double counting = 4673.80868943 -4612.28534708
entropy T*S EENTRO = 0.02484160
eigenvalues EBANDS = -607.67499461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67875528 eV
energy without entropy = -90.70359688 energy(sigma->0) = -90.68703582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766217E+00 (-0.5370266E-01)
number of electron 49.9999888 magnetization
augmentation part 2.0364325 magnetization
Broyden mixing:
rms(total) = 0.16878E+00 rms(broyden)= 0.16877E+00
rms(prec ) = 0.23162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.2035 1.0961 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2955.03248893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91227259
PAW double counting = 5364.08308546 -5302.56090889
entropy T*S EENTRO = 0.02506370
eigenvalues EBANDS = -593.37180816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30213354 eV
energy without entropy = -90.32719724 energy(sigma->0) = -90.31048810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8927528E-01 (-0.1354645E-01)
number of electron 49.9999887 magnetization
augmentation part 2.0397601 magnetization
Broyden mixing:
rms(total) = 0.44587E-01 rms(broyden)= 0.44565E-01
rms(prec ) = 0.89646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.3267 1.1175 1.1175 1.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2971.26600789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92748536
PAW double counting = 5669.99210071 -5608.52867216
entropy T*S EENTRO = 0.02511534
eigenvalues EBANDS = -578.00553030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21285825 eV
energy without entropy = -90.23797359 energy(sigma->0) = -90.22123003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7998992E-02 (-0.4736150E-02)
number of electron 49.9999888 magnetization
augmentation part 2.0286797 magnetization
Broyden mixing:
rms(total) = 0.33833E-01 rms(broyden)= 0.33814E-01
rms(prec ) = 0.59320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
2.0922 2.0922 0.8981 1.0921 1.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2979.66415691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26674397
PAW double counting = 5698.81147883 -5637.36186539
entropy T*S EENTRO = 0.02503609
eigenvalues EBANDS = -569.92474655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20485926 eV
energy without entropy = -90.22989535 energy(sigma->0) = -90.21320462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2243040E-02 (-0.5809931E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0299245 magnetization
Broyden mixing:
rms(total) = 0.15994E-01 rms(broyden)= 0.15986E-01
rms(prec ) = 0.38936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
2.5409 2.1833 0.9828 0.9828 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2980.84445761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23790646
PAW double counting = 5654.85628614 -5593.37847928
entropy T*S EENTRO = 0.02525924
eigenvalues EBANDS = -568.74626794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20710230 eV
energy without entropy = -90.23236154 energy(sigma->0) = -90.21552205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2299823E-02 (-0.6616095E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0343916 magnetization
Broyden mixing:
rms(total) = 0.11414E-01 rms(broyden)= 0.11406E-01
rms(prec ) = 0.25493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.6536 2.6536 1.0891 1.0711 1.0711 0.9889 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2983.57672288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30241483
PAW double counting = 5643.91681560 -5582.42159936
entropy T*S EENTRO = 0.02519873
eigenvalues EBANDS = -566.09815974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20940212 eV
energy without entropy = -90.23460085 energy(sigma->0) = -90.21780170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3065740E-02 (-0.1017681E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0340291 magnetization
Broyden mixing:
rms(total) = 0.81108E-02 rms(broyden)= 0.81102E-02
rms(prec ) = 0.16286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6700
3.7161 2.2877 2.2877 0.9961 1.0178 1.0178 1.0185 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2985.41074696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32411030
PAW double counting = 5627.76428958 -5566.26301962
entropy T*S EENTRO = 0.02519137
eigenvalues EBANDS = -564.29494322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21246786 eV
energy without entropy = -90.23765923 energy(sigma->0) = -90.22086498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3943544E-02 (-0.2079339E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0311742 magnetization
Broyden mixing:
rms(total) = 0.61541E-02 rms(broyden)= 0.61501E-02
rms(prec ) = 0.98111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
4.5157 2.6322 2.2566 1.1193 1.0693 1.0693 0.9458 0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2987.32280078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37054503
PAW double counting = 5642.20790015 -5580.70979783
entropy T*S EENTRO = 0.02520385
eigenvalues EBANDS = -562.43011253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21641141 eV
energy without entropy = -90.24161526 energy(sigma->0) = -90.22481269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2595090E-02 (-0.4474576E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0321953 magnetization
Broyden mixing:
rms(total) = 0.25715E-02 rms(broyden)= 0.25705E-02
rms(prec ) = 0.47168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8126
5.3772 2.7338 2.4902 1.4891 1.0282 1.0282 1.0223 1.0223 0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2987.36844560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35092685
PAW double counting = 5634.27363419 -5572.77301730
entropy T*S EENTRO = 0.02517588
eigenvalues EBANDS = -562.36993121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21900650 eV
energy without entropy = -90.24418238 energy(sigma->0) = -90.22739846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1779229E-02 (-0.4460963E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0332087 magnetization
Broyden mixing:
rms(total) = 0.32273E-02 rms(broyden)= 0.32249E-02
rms(prec ) = 0.43918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8095
6.0495 2.8819 2.3561 1.8261 0.9609 0.9609 0.9404 1.0100 1.0100 0.9544
0.9544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2987.50758411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34858005
PAW double counting = 5634.10563937 -5572.60437305
entropy T*S EENTRO = 0.02517349
eigenvalues EBANDS = -562.23087218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22078573 eV
energy without entropy = -90.24595922 energy(sigma->0) = -90.22917689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4281726E-03 (-0.4557620E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0331019 magnetization
Broyden mixing:
rms(total) = 0.21555E-02 rms(broyden)= 0.21554E-02
rms(prec ) = 0.29647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8443
6.4797 2.9315 2.2886 2.2886 1.0423 1.0423 1.1308 1.1308 0.9472 0.9472
1.0457 0.8570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2987.47823444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34549760
PAW double counting = 5633.96106391 -5572.45980796
entropy T*S EENTRO = 0.02517768
eigenvalues EBANDS = -562.25756138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22121390 eV
energy without entropy = -90.24639158 energy(sigma->0) = -90.22960646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.5925642E-03 (-0.1355918E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0327163 magnetization
Broyden mixing:
rms(total) = 0.96383E-03 rms(broyden)= 0.96172E-03
rms(prec ) = 0.13601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9364
7.1181 3.7775 2.5597 2.2490 1.5811 1.0249 1.0249 0.9974 0.9974 1.0228
1.0228 0.9463 0.8518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2987.49527170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34541353
PAW double counting = 5636.29179040 -5574.79045373
entropy T*S EENTRO = 0.02518186
eigenvalues EBANDS = -562.24111752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22180646 eV
energy without entropy = -90.24698833 energy(sigma->0) = -90.23020042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1469113E-03 (-0.1279912E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0326282 magnetization
Broyden mixing:
rms(total) = 0.56285E-03 rms(broyden)= 0.56271E-03
rms(prec ) = 0.77398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
7.2448 3.9096 2.6177 2.3351 1.7162 1.0578 1.0578 1.0241 1.0241 1.0068
1.0068 0.9425 0.8493 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2987.52161757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34677212
PAW double counting = 5636.86174716 -5575.36080411
entropy T*S EENTRO = 0.02518020
eigenvalues EBANDS = -562.21588187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22195337 eV
energy without entropy = -90.24713357 energy(sigma->0) = -90.23034677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7050326E-04 (-0.1500356E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0325881 magnetization
Broyden mixing:
rms(total) = 0.29692E-03 rms(broyden)= 0.29626E-03
rms(prec ) = 0.42523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
7.6386 4.3197 2.6315 2.4725 1.6236 1.1018 1.1018 1.3922 1.0548 1.0548
0.9717 0.9717 0.9484 0.9484 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2987.51449000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34677361
PAW double counting = 5636.45640157 -5574.95553339
entropy T*S EENTRO = 0.02517836
eigenvalues EBANDS = -562.22300472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22202388 eV
energy without entropy = -90.24720224 energy(sigma->0) = -90.23041666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.4122356E-04 (-0.3527183E-06)
number of electron 49.9999888 magnetization
augmentation part 2.0326022 magnetization
Broyden mixing:
rms(total) = 0.19966E-03 rms(broyden)= 0.19962E-03
rms(prec ) = 0.26546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9452
7.7758 4.5294 2.7792 2.2337 2.2337 1.0974 1.0974 1.3947 1.0650 1.0650
0.9468 0.9468 1.1345 0.9851 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2987.50056561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34616409
PAW double counting = 5636.14393502 -5574.64299323
entropy T*S EENTRO = 0.02517892
eigenvalues EBANDS = -562.23643499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22206510 eV
energy without entropy = -90.24724402 energy(sigma->0) = -90.23045807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1594036E-04 (-0.2739568E-06)
number of electron 49.9999888 magnetization
augmentation part 2.0326027 magnetization
Broyden mixing:
rms(total) = 0.17017E-03 rms(broyden)= 0.17011E-03
rms(prec ) = 0.22221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9526
7.7908 4.8576 2.9060 2.4816 2.2274 1.0984 1.0984 1.4595 1.4595 1.0806
1.0806 0.9563 0.9563 1.0499 0.8804 0.9056 0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2987.50425712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34648933
PAW double counting = 5636.00075715 -5574.49990786
entropy T*S EENTRO = 0.02517894
eigenvalues EBANDS = -562.23299217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22208104 eV
energy without entropy = -90.24725998 energy(sigma->0) = -90.23047402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.3293762E-05 (-0.9822957E-07)
number of electron 49.9999888 magnetization
augmentation part 2.0326027 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.00749950
-Hartree energ DENC = -2987.50075686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34624815
PAW double counting = 5635.70332180 -5574.20245252
entropy T*S EENTRO = 0.02517816
eigenvalues EBANDS = -562.23627376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22208434 eV
energy without entropy = -90.24726249 energy(sigma->0) = -90.23047705
--------------------------------------------------------------------------------------------------------
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 -79.6301 2 -79.7551 3 -79.6282 4 -79.5496 5 -93.0797
6 -93.1864 7 -92.9334 8 -92.9517 9 -39.6543 10 -39.6658
11 -39.6095 12 -39.5451 13 -39.3992 14 -39.4888 15 -40.0065
16 -39.9450 17 -39.8223 18 -43.7826
E-fermi : -5.6712 XC(G=0): -2.6249 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1984 2.00000
2 -23.9486 2.00000
3 -23.6485 2.00000
4 -23.3235 2.00000
5 -13.9829 2.00000
6 -13.4065 2.00000
7 -12.4873 2.00000
8 -11.4097 2.00000
9 -10.6092 2.00000
10 -9.7998 2.00000
11 -9.6456 2.00000
12 -9.2455 2.00000
13 -8.8827 2.00000
14 -8.7098 2.00000
15 -8.5095 2.00000
16 -8.0639 2.00000
17 -7.8664 2.00000
18 -7.6793 2.00000
19 -7.2138 2.00000
20 -7.0168 2.00000
21 -6.7986 2.00000
22 -6.5644 2.00000
23 -6.3315 2.00003
24 -5.9463 2.06526
25 -5.8151 1.93291
26 -0.0541 0.00000
27 0.0205 0.00000
28 0.4390 0.00000
29 0.5827 0.00000
30 0.9126 0.00000
31 1.2375 0.00000
32 1.3735 0.00000
33 1.4911 0.00000
34 1.5768 0.00000
35 1.7058 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1989 2.00000
2 -23.9492 2.00000
3 -23.6489 2.00000
4 -23.3241 2.00000
5 -13.9832 2.00000
6 -13.4068 2.00000
7 -12.4879 2.00000
8 -11.4100 2.00000
9 -10.6090 2.00000
10 -9.8000 2.00000
11 -9.6451 2.00000
12 -9.2477 2.00000
13 -8.8832 2.00000
14 -8.7115 2.00000
15 -8.5092 2.00000
16 -8.0630 2.00000
17 -7.8673 2.00000
18 -7.6794 2.00000
19 -7.2146 2.00000
20 -7.0180 2.00000
21 -6.7985 2.00000
22 -6.5687 2.00000
23 -6.3315 2.00003
24 -5.9446 2.06582
25 -5.8202 1.94906
26 0.0029 0.00000
27 0.2182 0.00000
28 0.4159 0.00000
29 0.6167 0.00000
30 0.8668 0.00000
31 0.9987 0.00000
32 1.2403 0.00000
33 1.3992 0.00000
34 1.5159 0.00000
35 1.6168 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.9491 2.00000
3 -23.6489 2.00000
4 -23.3240 2.00000
5 -13.9822 2.00000
6 -13.4070 2.00000
7 -12.4901 2.00000
8 -11.4107 2.00000
9 -10.6035 2.00000
10 -9.8004 2.00000
11 -9.6535 2.00000
12 -9.2453 2.00000
13 -8.8810 2.00000
14 -8.7085 2.00000
15 -8.5116 2.00000
16 -8.0597 2.00000
17 -7.8722 2.00000
18 -7.6817 2.00000
19 -7.2141 2.00000
20 -7.0134 2.00000
21 -6.8009 2.00000
22 -6.5620 2.00000
23 -6.3362 2.00003
24 -5.9480 2.06470
25 -5.8109 1.91861
26 -0.0026 0.00000
27 0.0757 0.00000
28 0.5022 0.00000
29 0.5869 0.00000
30 0.7875 0.00000
31 0.9940 0.00000
32 1.2923 0.00000
33 1.3675 0.00000
34 1.5810 0.00000
35 1.7774 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1988 2.00000
2 -23.9492 2.00000
3 -23.6489 2.00000
4 -23.3241 2.00000
5 -13.9831 2.00000
6 -13.4068 2.00000
7 -12.4877 2.00000
8 -11.4104 2.00000
9 -10.6093 2.00000
10 -9.8004 2.00000
11 -9.6460 2.00000
12 -9.2461 2.00000
13 -8.8830 2.00000
14 -8.7103 2.00000
15 -8.5101 2.00000
16 -8.0643 2.00000
17 -7.8669 2.00000
18 -7.6801 2.00000
19 -7.2133 2.00000
20 -7.0178 2.00000
21 -6.7997 2.00000
22 -6.5651 2.00000
23 -6.3325 2.00003
24 -5.9466 2.06517
25 -5.8164 1.93703
26 -0.0465 0.00000
27 0.0726 0.00000
28 0.5644 0.00000
29 0.6399 0.00000
30 0.6993 0.00000
31 1.1934 0.00000
32 1.2350 0.00000
33 1.4269 0.00000
34 1.6343 0.00000
35 1.7129 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.9493 2.00000
3 -23.6488 2.00000
4 -23.3240 2.00000
5 -13.9821 2.00000
6 -13.4070 2.00000
7 -12.4902 2.00000
8 -11.4104 2.00000
9 -10.6031 2.00000
10 -9.8001 2.00000
11 -9.6527 2.00000
12 -9.2472 2.00000
13 -8.8809 2.00000
14 -8.7096 2.00000
15 -8.5108 2.00000
16 -8.0583 2.00000
17 -7.8726 2.00000
18 -7.6811 2.00000
19 -7.2141 2.00000
20 -7.0138 2.00000
21 -6.8000 2.00000
22 -6.5657 2.00000
23 -6.3355 2.00003
24 -5.9455 2.06554
25 -5.8153 1.93340
26 0.0619 0.00000
27 0.2597 0.00000
28 0.4611 0.00000
29 0.6442 0.00000
30 0.8010 0.00000
31 0.9119 0.00000
32 1.2146 0.00000
33 1.2841 0.00000
34 1.4428 0.00000
35 1.5408 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.9492 2.00000
3 -23.6487 2.00000
4 -23.3240 2.00000
5 -13.9822 2.00000
6 -13.4070 2.00000
7 -12.4900 2.00000
8 -11.4106 2.00000
9 -10.6035 2.00000
10 -9.8007 2.00000
11 -9.6535 2.00000
12 -9.2455 2.00000
13 -8.8810 2.00000
14 -8.7084 2.00000
15 -8.5117 2.00000
16 -8.0596 2.00000
17 -7.8722 2.00000
18 -7.6818 2.00000
19 -7.2129 2.00000
20 -7.0136 2.00000
21 -6.8011 2.00000
22 -6.5620 2.00000
23 -6.3364 2.00003
24 -5.9475 2.06486
25 -5.8115 1.92048
26 0.0030 0.00000
27 0.0957 0.00000
28 0.5422 0.00000
29 0.6662 0.00000
30 0.8461 0.00000
31 0.9958 0.00000
32 1.2328 0.00000
33 1.2879 0.00000
34 1.4561 0.00000
35 1.5661 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1991 2.00000
2 -23.9491 2.00000
3 -23.6488 2.00000
4 -23.3240 2.00000
5 -13.9831 2.00000
6 -13.4068 2.00000
7 -12.4878 2.00000
8 -11.4100 2.00000
9 -10.6088 2.00000
10 -9.8002 2.00000
11 -9.6451 2.00000
12 -9.2479 2.00000
13 -8.8829 2.00000
14 -8.7114 2.00000
15 -8.5094 2.00000
16 -8.0629 2.00000
17 -7.8674 2.00000
18 -7.6793 2.00000
19 -7.2133 2.00000
20 -7.0183 2.00000
21 -6.7985 2.00000
22 -6.5687 2.00000
23 -6.3318 2.00003
24 -5.9437 2.06611
25 -5.8208 1.95106
26 0.0018 0.00000
27 0.2396 0.00000
28 0.5014 0.00000
29 0.7652 0.00000
30 0.8579 0.00000
31 0.9078 0.00000
32 1.1438 0.00000
33 1.3791 0.00000
34 1.3991 0.00000
35 1.6223 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1986 2.00000
2 -23.9488 2.00000
3 -23.6483 2.00000
4 -23.3236 2.00000
5 -13.9820 2.00000
6 -13.4068 2.00000
7 -12.4899 2.00000
8 -11.4099 2.00000
9 -10.6026 2.00000
10 -9.8001 2.00000
11 -9.6524 2.00000
12 -9.2469 2.00000
13 -8.8805 2.00000
14 -8.7092 2.00000
15 -8.5106 2.00000
16 -8.0577 2.00000
17 -7.8722 2.00000
18 -7.6806 2.00000
19 -7.2124 2.00000
20 -7.0135 2.00000
21 -6.7993 2.00000
22 -6.5651 2.00000
23 -6.3357 2.00003
24 -5.9441 2.06598
25 -5.8154 1.93377
26 0.0669 0.00000
27 0.2554 0.00000
28 0.4932 0.00000
29 0.6610 0.00000
30 0.9586 0.00000
31 1.0721 0.00000
32 1.1226 0.00000
33 1.1793 0.00000
34 1.3383 0.00000
35 1.6053 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
13.668 -16.746 -0.049 -0.024 0.011 0.062 0.031 -0.013
-16.746 20.548 0.062 0.031 -0.014 -0.079 -0.039 0.017
-0.049 0.062 -10.255 0.010 -0.046 12.669 -0.013 0.062
-0.024 0.031 0.010 -10.231 0.051 -0.013 12.636 -0.068
0.011 -0.014 -0.046 0.051 -10.329 0.062 -0.068 12.767
0.062 -0.079 12.669 -0.013 0.062 -15.569 0.018 -0.083
0.031 -0.039 -0.013 12.636 -0.068 0.018 -15.525 0.091
-0.013 0.017 0.062 -0.068 12.767 -0.083 0.091 -15.701
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.170 0.085 -0.038 0.069 0.035 -0.015
0.566 0.140 0.161 0.080 -0.036 0.032 0.016 -0.007
0.170 0.161 2.286 -0.023 0.095 0.300 -0.014 0.065
0.085 0.080 -0.023 2.268 -0.093 -0.014 0.272 -0.069
-0.038 -0.036 0.095 -0.093 2.443 0.065 -0.069 0.403
0.069 0.032 0.300 -0.014 0.065 0.044 -0.005 0.018
0.035 0.016 -0.014 0.272 -0.069 -0.005 0.038 -0.019
-0.015 -0.007 0.065 -0.069 0.403 0.018 -0.019 0.075
------------------------ 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 370.69124 1186.96287 -540.64872 -52.39853 -106.66793 -481.52202
Hartree 1107.81736 1551.81230 327.86914 -51.05209 -74.98490 -344.28141
E(xc) -204.14455 -203.11505 -204.43149 0.09367 -0.05288 -0.30910
Local -2071.21575 -3275.56595 -383.79153 108.09395 177.89823 815.95667
n-local 16.02151 16.36518 17.19871 -0.10771 -0.38882 0.70082
augment 8.02705 5.52916 8.01090 -0.31515 0.21166 0.28692
Kinetic 762.54465 706.36546 764.75694 -3.39604 2.93417 8.68505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7254349 -4.1129735 -3.5030022 0.9180987 -1.0504719 -0.4830684
in kB -4.3666301 -6.5897129 -5.6124307 1.4709569 -1.6830423 -0.7739613
external PRESSURE = -5.5229245 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
-----------------------------------------------------------------------------------------------
-.597E+02 0.195E+03 0.800E+02 0.640E+02 -.215E+03 -.900E+02 -.445E+01 0.203E+02 0.100E+02 0.750E-04 -.391E-03 0.177E-04
-.838E+02 -.649E+02 0.173E+02 0.699E+02 0.627E+02 -.598E+01 0.141E+02 0.181E+01 -.113E+02 0.312E-04 0.134E-03 -.225E-06
0.753E+02 0.692E+02 -.168E+03 -.723E+02 -.736E+02 0.184E+03 -.311E+01 0.421E+01 -.154E+02 -.472E-04 -.223E-03 0.464E-03
0.157E+03 -.882E+02 0.116E+03 -.174E+03 0.644E+02 -.141E+03 0.168E+02 0.241E+02 0.252E+02 -.312E-03 -.382E-03 -.388E-03
0.980E+02 0.153E+03 -.767E+01 -.100E+03 -.156E+03 0.769E+01 0.219E+01 0.314E+01 0.117E-02 -.729E-04 -.326E-04 0.251E-03
-.169E+03 0.528E+02 0.557E+02 0.173E+03 -.545E+02 -.562E+02 -.336E+01 0.168E+01 0.458E+00 0.175E-03 -.225E-03 -.203E-04
0.689E+02 -.826E+02 -.149E+03 -.693E+02 0.853E+02 0.152E+03 0.406E+00 -.270E+01 -.265E+01 -.361E-04 -.103E-03 -.125E-03
-.598E+02 -.149E+03 0.580E+02 0.605E+02 0.151E+03 -.596E+02 -.607E+00 -.273E+01 0.185E+01 -.422E-04 0.304E-03 -.731E-04
0.656E+01 0.420E+02 -.314E+02 -.642E+01 -.446E+02 0.336E+02 -.135E+00 0.243E+01 -.213E+01 0.207E-05 -.385E-04 0.388E-04
0.398E+02 0.229E+02 0.304E+02 -.421E+02 -.233E+02 -.326E+02 0.223E+01 0.490E+00 0.220E+01 0.114E-04 -.205E-04 0.696E-05
-.285E+02 0.128E+02 0.449E+02 0.295E+02 -.132E+02 -.475E+02 -.110E+01 0.515E+00 0.283E+01 0.153E-04 -.382E-04 -.261E-04
-.442E+02 0.137E+02 -.251E+02 0.463E+02 -.141E+02 0.271E+02 -.218E+01 0.599E+00 -.211E+01 0.209E-04 -.174E-04 0.101E-04
0.406E+02 -.962E+01 -.348E+02 -.433E+02 0.974E+01 0.364E+02 0.267E+01 -.195E+00 -.165E+01 -.861E-05 -.126E-04 0.331E-04
-.199E+02 -.282E+02 -.429E+02 0.221E+02 0.297E+02 0.444E+02 -.229E+01 -.137E+01 -.159E+01 0.883E-05 0.259E-04 0.552E-04
0.440E+01 -.403E+02 -.103E+02 -.617E+01 0.420E+02 0.118E+02 0.182E+01 -.176E+01 -.154E+01 0.117E-04 0.690E-04 0.312E-05
-.336E+00 -.174E+02 0.463E+02 -.281E+00 0.178E+02 -.497E+02 0.736E+00 -.119E+00 0.312E+01 -.152E-04 0.411E-04 -.283E-04
-.377E+02 -.253E+02 -.435E+01 0.404E+02 0.263E+02 0.497E+01 -.275E+01 -.107E+01 -.871E+00 -.393E-04 0.239E-04 0.719E-06
-.639E+01 -.979E+02 0.173E+02 0.876E+01 0.105E+03 -.183E+02 -.247E+01 -.751E+01 0.941E+00 -.696E-04 -.210E-03 0.757E-05
-----------------------------------------------------------------------------------------------
-.185E+02 -.418E+02 -.747E+01 -.123E-12 0.128E-12 -.959E-13 0.184E+02 0.418E+02 0.746E+01 -.291E-03 -.110E-02 0.227E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75069 2.32141 4.86071 -0.106225 0.268687 0.030759
5.35651 4.95179 4.77790 0.262563 -0.316609 0.086342
3.01799 3.62711 6.52735 -0.164063 -0.181167 -0.209021
2.35408 5.84882 5.13696 0.006030 0.342985 0.185995
3.30639 2.26692 5.65614 0.051596 0.088291 0.017104
5.95035 3.41826 4.60058 0.203725 -0.084864 -0.001623
2.58809 5.20530 6.65110 0.004909 -0.033478 0.198881
5.48210 6.53975 4.35322 0.108603 -0.052598 0.296174
3.36584 1.15007 6.62195 0.007649 -0.154961 0.099229
2.25333 2.04016 4.63206 -0.092937 0.057824 -0.004601
6.48773 3.18660 3.21237 -0.155413 0.157030 0.240403
7.01392 3.14679 5.62536 -0.111285 0.193847 -0.135103
1.31934 5.29109 7.43106 0.027499 -0.080830 -0.060057
3.68881 5.88916 7.39755 -0.053948 0.096785 -0.122014
4.50307 7.38872 5.11229 0.049446 -0.108547 -0.040876
5.16334 6.61943 2.91334 0.119123 0.225506 -0.255420
6.83079 7.06006 4.75150 -0.053336 -0.039116 -0.249232
2.66851 6.77374 5.04914 -0.103934 -0.378785 -0.076938
-----------------------------------------------------------------------------------
total drift: -0.011049 -0.007641 -0.011865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2220843351 eV
energy without entropy= -90.2472624914 energy(sigma->0) = -90.23047705
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.006 4.210
2 1.233 2.970 0.005 4.208
3 1.233 2.979 0.005 4.217
4 1.247 2.936 0.011 4.194
5 0.672 0.957 0.306 1.935
6 0.669 0.943 0.298 1.909
7 0.673 0.958 0.297 1.928
8 0.687 0.975 0.204 1.866
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.69 1.13 25.99
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): 161.641
User time (sec): 160.873
System time (sec): 0.768
Elapsed time (sec): 161.791
Maximum memory used (kb): 888876.
Average memory used (kb): N/A
Minor page faults: 158433
Major page faults: 0
Voluntary context switches: 2771