./iterations/neb0_image04_iter55_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 2024.09.29 23:02:23
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 0.468 0.227 0.482- 5 1.64 6 1.66
2 0.521 0.478 0.400- 6 1.65 8 1.66
3 0.331 0.369 0.666- 7 1.64 5 1.64
4 0.336 0.611 0.578- 18 0.96 7 1.63
5 0.331 0.235 0.572- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.588 0.332 0.438- 11 1.49 12 1.50 2 1.65 1 1.66
7 0.278 0.520 0.700- 14 1.48 13 1.49 4 1.63 3 1.64
8 0.522 0.643 0.405- 16 1.48 15 1.50 17 1.50 2 1.66
9 0.331 0.119 0.665- 5 1.48
10 0.213 0.233 0.481- 5 1.49
11 0.654 0.270 0.320- 6 1.49
12 0.687 0.346 0.551- 6 1.50
13 0.129 0.527 0.703- 7 1.49
14 0.339 0.564 0.828- 7 1.48
15 0.396 0.724 0.398- 8 1.50
16 0.578 0.685 0.274- 8 1.48
17 0.599 0.692 0.524- 8 1.50
18 0.310 0.697 0.545- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467965110 0.226500770 0.481932730
0.521364510 0.477727980 0.400054700
0.330982010 0.369344180 0.666486960
0.336418430 0.610817040 0.577987440
0.330840780 0.234581820 0.572319610
0.587716130 0.332162380 0.438469270
0.277635580 0.520219510 0.700399950
0.521654840 0.643476190 0.404996540
0.331450730 0.118752870 0.665081850
0.212779990 0.233193690 0.480626560
0.654175980 0.269575000 0.320279340
0.686948600 0.346493100 0.550680740
0.128851510 0.527123460 0.702949630
0.338967840 0.563856740 0.828368200
0.395776300 0.724251610 0.397662440
0.577889790 0.685326650 0.274146510
0.599162930 0.691912550 0.523669090
0.309505100 0.697202410 0.544946440
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)
0.46796511 0.22650077 0.48193273
0.52136451 0.47772798 0.40005470
0.33098201 0.36934418 0.66648696
0.33641843 0.61081704 0.57798744
0.33084078 0.23458182 0.57231961
0.58771613 0.33216238 0.43846927
0.27763558 0.52021951 0.70039995
0.52165484 0.64347619 0.40499654
0.33145073 0.11875287 0.66508185
0.21277999 0.23319369 0.48062656
0.65417598 0.26957500 0.32027934
0.68694860 0.34649310 0.55068074
0.12885151 0.52712346 0.70294963
0.33896784 0.56385674 0.82836820
0.39577630 0.72425161 0.39766244
0.57788979 0.68532665 0.27414651
0.59916293 0.69191255 0.52366909
0.30950510 0.69720241 0.54494644
position of ions in cartesian coordinates (Angst):
4.67965110 2.26500770 4.81932730
5.21364510 4.77727980 4.00054700
3.30982010 3.69344180 6.66486960
3.36418430 6.10817040 5.77987440
3.30840780 2.34581820 5.72319610
5.87716130 3.32162380 4.38469270
2.77635580 5.20219510 7.00399950
5.21654840 6.43476190 4.04996540
3.31450730 1.18752870 6.65081850
2.12779990 2.33193690 4.80626560
6.54175980 2.69575000 3.20279340
6.86948600 3.46493100 5.50680740
1.28851510 5.27123460 7.02949630
3.38967840 5.63856740 8.28368200
3.95776300 7.24251610 3.97662440
5.77889790 6.85326650 2.74146510
5.99162930 6.91912550 5.23669090
3.09505100 6.97202410 5.44946440
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
Maximum index for augmentation-charges 4062 (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) : 0.3711806E+03 (-0.1431636E+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 = 1058.58988123
-Hartree energ DENC = -2850.88761211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29349985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00877484
eigenvalues EBANDS = -269.53124878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.18056334 eV
energy without entropy = 371.18933818 energy(sigma->0) = 371.18348828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3666569E+03 (-0.3539992E+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 = 1058.58988123
-Hartree energ DENC = -2850.88761211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29349985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00291960
eigenvalues EBANDS = -636.19983375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.52367281 eV
energy without entropy = 4.52075321 energy(sigma->0) = 4.52269961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9968138E+02 (-0.9935078E+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 = 1058.58988123
-Hartree energ DENC = -2850.88761211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29349985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721357
eigenvalues EBANDS = -735.90550552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.15770499 eV
energy without entropy = -95.18491857 energy(sigma->0) = -95.16677619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4493309E+01 (-0.4483171E+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 = 1058.58988123
-Hartree energ DENC = -2850.88761211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29349985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03530863
eigenvalues EBANDS = -740.40690978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65101419 eV
energy without entropy = -99.68632282 energy(sigma->0) = -99.66278374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8789312E-01 (-0.8784512E-01)
number of electron 50.0000107 magnetization
augmentation part 2.6773406 magnetization
Broyden mixing:
rms(total) = 0.22191E+01 rms(broyden)= 0.22181E+01
rms(prec ) = 0.27264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -2850.88761211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29349985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03503040
eigenvalues EBANDS = -740.49452467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.73890731 eV
energy without entropy = -99.77393771 energy(sigma->0) = -99.75058411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8503460E+01 (-0.3009349E+01)
number of electron 50.0000089 magnetization
augmentation part 2.1234185 magnetization
Broyden mixing:
rms(total) = 0.11609E+01 rms(broyden)= 0.11605E+01
rms(prec ) = 0.12960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
1.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -2953.21795451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92620796
PAW double counting = 3099.79974578 -3038.20745257
entropy T*S EENTRO = 0.02450995
eigenvalues EBANDS = -634.78553591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23544687 eV
energy without entropy = -91.25995682 energy(sigma->0) = -91.24361685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8388843E+00 (-0.1781416E+00)
number of electron 50.0000087 magnetization
augmentation part 2.0329575 magnetization
Broyden mixing:
rms(total) = 0.47950E+00 rms(broyden)= 0.47943E+00
rms(prec ) = 0.58821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.1327 1.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -2980.09631179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.02333921
PAW double counting = 4725.69198950 -4664.22926204
entropy T*S EENTRO = 0.02539724
eigenvalues EBANDS = -609.03674714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39656259 eV
energy without entropy = -90.42195983 energy(sigma->0) = -90.40502834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3946039E+00 (-0.5567967E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0553539 magnetization
Broyden mixing:
rms(total) = 0.16781E+00 rms(broyden)= 0.16779E+00
rms(prec ) = 0.23254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1859 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -2995.31740572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24295465
PAW double counting = 5425.56421187 -5364.10426760
entropy T*S EENTRO = 0.02555313
eigenvalues EBANDS = -594.63803741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00195866 eV
energy without entropy = -90.02751179 energy(sigma->0) = -90.01047637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9542271E-01 (-0.1389027E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0586183 magnetization
Broyden mixing:
rms(total) = 0.44111E-01 rms(broyden)= 0.44089E-01
rms(prec ) = 0.91384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
2.3697 1.1075 1.1075 1.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3011.72969078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25968055
PAW double counting = 5714.78720338 -5653.38107936
entropy T*S EENTRO = 0.02203373
eigenvalues EBANDS = -579.08971588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90653595 eV
energy without entropy = -89.92856968 energy(sigma->0) = -89.91388053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9648225E-02 (-0.4850048E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0477284 magnetization
Broyden mixing:
rms(total) = 0.33034E-01 rms(broyden)= 0.33019E-01
rms(prec ) = 0.58796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6052
2.3819 2.3819 0.9478 1.1573 1.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3020.96856638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63358523
PAW double counting = 5746.41982529 -5685.02719396
entropy T*S EENTRO = 0.01874977
eigenvalues EBANDS = -570.19832010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89688773 eV
energy without entropy = -89.91563750 energy(sigma->0) = -89.90313765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3821843E-02 (-0.1196726E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0538289 magnetization
Broyden mixing:
rms(total) = 0.13747E-01 rms(broyden)= 0.13741E-01
rms(prec ) = 0.32456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
2.6399 2.2154 0.9519 1.2945 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3022.57605525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56756629
PAW double counting = 5677.22152479 -5615.78221348
entropy T*S EENTRO = 0.01840815
eigenvalues EBANDS = -568.57497248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90070957 eV
energy without entropy = -89.91911772 energy(sigma->0) = -89.90684562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1863441E-02 (-0.3155323E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0537512 magnetization
Broyden mixing:
rms(total) = 0.11574E-01 rms(broyden)= 0.11572E-01
rms(prec ) = 0.22821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
2.9167 2.6267 0.9332 1.2779 1.2779 1.1889 1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3025.36317041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66598505
PAW double counting = 5689.98906417 -5628.54729818
entropy T*S EENTRO = 0.01790969
eigenvalues EBANDS = -565.89009575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90257301 eV
energy without entropy = -89.92048270 energy(sigma->0) = -89.90854291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.4629009E-02 (-0.2658054E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0509651 magnetization
Broyden mixing:
rms(total) = 0.67775E-02 rms(broyden)= 0.67739E-02
rms(prec ) = 0.12744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
4.1042 2.4677 2.3096 0.9467 1.1028 1.1028 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3027.12164629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68220953
PAW double counting = 5682.86328541 -5621.41804229
entropy T*S EENTRO = 0.01700648
eigenvalues EBANDS = -564.15504729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90720202 eV
energy without entropy = -89.92420850 energy(sigma->0) = -89.91287085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2738982E-02 (-0.9073272E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0510812 magnetization
Broyden mixing:
rms(total) = 0.53178E-02 rms(broyden)= 0.53166E-02
rms(prec ) = 0.84982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
4.4855 2.5448 2.2821 1.1449 1.1449 1.0188 0.9000 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3028.03123835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70140928
PAW double counting = 5688.46625489 -5627.01840150
entropy T*S EENTRO = 0.01695771
eigenvalues EBANDS = -563.26995545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90994100 eV
energy without entropy = -89.92689871 energy(sigma->0) = -89.91559357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2099419E-02 (-0.4789341E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0517114 magnetization
Broyden mixing:
rms(total) = 0.23510E-02 rms(broyden)= 0.23489E-02
rms(prec ) = 0.46854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8419
5.5370 2.7090 2.1369 1.6793 1.1651 1.1651 0.9147 0.9948 1.0587 1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3028.13875922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69596592
PAW double counting = 5685.06036380 -5623.61337644
entropy T*S EENTRO = 0.01712924
eigenvalues EBANDS = -563.15839616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91204042 eV
energy without entropy = -89.92916967 energy(sigma->0) = -89.91775017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1719477E-02 (-0.2516152E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0523006 magnetization
Broyden mixing:
rms(total) = 0.28032E-02 rms(broyden)= 0.28023E-02
rms(prec ) = 0.39930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8718
6.0512 2.8957 2.4960 1.7976 1.1387 1.1387 1.1030 0.9277 1.0180 1.0115
1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3028.13145682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68594113
PAW double counting = 5684.29298027 -5622.84555476
entropy T*S EENTRO = 0.01716079
eigenvalues EBANDS = -563.15786293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91375990 eV
energy without entropy = -89.93092069 energy(sigma->0) = -89.91948016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.6536545E-03 (-0.5349909E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0520938 magnetization
Broyden mixing:
rms(total) = 0.17547E-02 rms(broyden)= 0.17545E-02
rms(prec ) = 0.24084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
6.7949 3.2477 2.3958 2.3958 1.4325 1.0838 1.0838 1.1471 1.1471 1.1160
0.9162 0.9464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3028.22009058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68857528
PAW double counting = 5686.45671874 -5625.01027572
entropy T*S EENTRO = 0.01710797
eigenvalues EBANDS = -563.07148166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91441355 eV
energy without entropy = -89.93152153 energy(sigma->0) = -89.92011621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.5153167E-03 (-0.1719174E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0518295 magnetization
Broyden mixing:
rms(total) = 0.15813E-02 rms(broyden)= 0.15799E-02
rms(prec ) = 0.20240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
7.0065 3.6317 2.5273 2.1915 1.1097 1.1097 1.2802 1.1257 1.1257 0.9167
0.9167 0.9667 0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3028.17894331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68544939
PAW double counting = 5687.29486486 -5625.84814855
entropy T*S EENTRO = 0.01703127
eigenvalues EBANDS = -563.11021495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91492887 eV
energy without entropy = -89.93196014 energy(sigma->0) = -89.92060596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1338223E-04 (-0.1284566E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0518686 magnetization
Broyden mixing:
rms(total) = 0.91769E-03 rms(broyden)= 0.91762E-03
rms(prec ) = 0.11997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9411
7.3220 3.7292 2.5265 2.2663 1.2920 1.2920 1.5657 1.0512 1.0512 1.1178
1.1178 1.0057 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3028.17420105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68501167
PAW double counting = 5687.10073291 -5625.65406095
entropy T*S EENTRO = 0.01707030
eigenvalues EBANDS = -563.11452756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91494225 eV
energy without entropy = -89.93201255 energy(sigma->0) = -89.92063235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.1095851E-03 (-0.6285981E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0519400 magnetization
Broyden mixing:
rms(total) = 0.10450E-02 rms(broyden)= 0.10439E-02
rms(prec ) = 0.13357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9650
7.6528 4.3999 2.6269 2.5615 1.9190 1.0441 1.0441 1.2290 1.1430 1.1430
0.9237 0.9332 0.9332 0.9609 0.9609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3028.16787680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68507389
PAW double counting = 5687.26595681 -5625.81934564
entropy T*S EENTRO = 0.01711663
eigenvalues EBANDS = -563.12100915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91505184 eV
energy without entropy = -89.93216846 energy(sigma->0) = -89.92075738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3793851E-04 (-0.8434754E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0518824 magnetization
Broyden mixing:
rms(total) = 0.50083E-03 rms(broyden)= 0.50077E-03
rms(prec ) = 0.63204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9239
7.6773 4.5491 2.7472 2.5221 1.9707 0.9735 0.9735 1.0507 1.0507 1.3157
1.1399 1.1399 0.9674 0.9674 0.8990 0.8377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3028.16846196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68536237
PAW double counting = 5687.47716756 -5626.03065537
entropy T*S EENTRO = 0.01708883
eigenvalues EBANDS = -563.12062362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91508978 eV
energy without entropy = -89.93217860 energy(sigma->0) = -89.92078605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1431032E-04 (-0.1032586E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0518483 magnetization
Broyden mixing:
rms(total) = 0.20659E-03 rms(broyden)= 0.20591E-03
rms(prec ) = 0.25823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
7.7722 4.6596 2.8278 2.4888 2.0691 1.0220 1.0220 1.4316 1.0368 1.0368
1.1085 1.1085 0.9763 0.9763 0.9122 0.9052 0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3028.17035111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68549188
PAW double counting = 5687.30476919 -5625.85824318
entropy T*S EENTRO = 0.01708057
eigenvalues EBANDS = -563.11888387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91510409 eV
energy without entropy = -89.93218466 energy(sigma->0) = -89.92079761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.9960043E-05 (-0.3079749E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0518483 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.58988123
-Hartree energ DENC = -3028.16971321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68549276
PAW double counting = 5687.14419983 -5625.69761602
entropy T*S EENTRO = 0.01707336
eigenvalues EBANDS = -563.11958320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91511405 eV
energy without entropy = -89.93218741 energy(sigma->0) = -89.92080517
--------------------------------------------------------------------------------------------------------
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 -79.5656 2 -79.5274 3 -79.7322 4 -79.9753 5 -93.1083
6 -93.0708 7 -93.1411 8 -92.6193 9 -39.6250 10 -39.6643
11 -39.5267 12 -39.5280 13 -39.7926 14 -39.6888 15 -39.5508
16 -39.1420 17 -39.5095 18 -44.3200
E-fermi : -5.6254 XC(G=0): -2.6150 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5491 2.00000
2 -23.9872 2.00000
3 -23.6265 2.00000
4 -23.2437 2.00000
5 -14.2450 2.00000
6 -13.4241 2.00000
7 -12.8361 2.00000
8 -11.5226 2.00000
9 -10.4877 2.00000
10 -10.1178 2.00000
11 -9.4127 2.00000
12 -9.3169 2.00000
13 -8.8920 2.00000
14 -8.8354 2.00000
15 -8.3121 2.00000
16 -8.2150 2.00000
17 -7.9140 2.00000
18 -7.3027 2.00000
19 -7.1893 2.00000
20 -7.0198 2.00000
21 -6.8639 2.00000
22 -6.2393 2.00013
23 -6.1983 2.00039
24 -6.0109 2.02006
25 -5.7861 1.98200
26 -0.0072 0.00000
27 0.2181 0.00000
28 0.3764 0.00000
29 0.6458 0.00000
30 0.9006 0.00000
31 1.1969 0.00000
32 1.3160 0.00000
33 1.5133 0.00000
34 1.5978 0.00000
35 1.7082 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5496 2.00000
2 -23.9878 2.00000
3 -23.6270 2.00000
4 -23.2442 2.00000
5 -14.2452 2.00000
6 -13.4245 2.00000
7 -12.8364 2.00000
8 -11.5233 2.00000
9 -10.4865 2.00000
10 -10.1187 2.00000
11 -9.4148 2.00000
12 -9.3170 2.00000
13 -8.8915 2.00000
14 -8.8353 2.00000
15 -8.3125 2.00000
16 -8.2158 2.00000
17 -7.9150 2.00000
18 -7.3033 2.00000
19 -7.1905 2.00000
20 -7.0220 2.00000
21 -6.8648 2.00000
22 -6.2407 2.00012
23 -6.1947 2.00043
24 -6.0130 2.01944
25 -5.7892 1.98960
26 0.1767 0.00000
27 0.2250 0.00000
28 0.4086 0.00000
29 0.6388 0.00000
30 0.7452 0.00000
31 0.9901 0.00000
32 1.2430 0.00000
33 1.4222 0.00000
34 1.5982 0.00000
35 1.7108 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5496 2.00000
2 -23.9876 2.00000
3 -23.6270 2.00000
4 -23.2443 2.00000
5 -14.2445 2.00000
6 -13.4246 2.00000
7 -12.8382 2.00000
8 -11.5229 2.00000
9 -10.4836 2.00000
10 -10.1184 2.00000
11 -9.4129 2.00000
12 -9.3256 2.00000
13 -8.8910 2.00000
14 -8.8348 2.00000
15 -8.3129 2.00000
16 -8.2178 2.00000
17 -7.9146 2.00000
18 -7.3047 2.00000
19 -7.1849 2.00000
20 -7.0187 2.00000
21 -6.8613 2.00000
22 -6.2361 2.00014
23 -6.1997 2.00038
24 -6.0200 2.01742
25 -5.7819 1.97079
26 -0.0122 0.00000
27 0.2820 0.00000
28 0.3310 0.00000
29 0.6595 0.00000
30 0.9907 0.00000
31 1.0194 0.00000
32 1.1908 0.00000
33 1.5563 0.00000
34 1.5875 0.00000
35 1.6598 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5496 2.00000
2 -23.9876 2.00000
3 -23.6270 2.00000
4 -23.2442 2.00000
5 -14.2453 2.00000
6 -13.4244 2.00000
7 -12.8365 2.00000
8 -11.5233 2.00000
9 -10.4875 2.00000
10 -10.1182 2.00000
11 -9.4135 2.00000
12 -9.3169 2.00000
13 -8.8928 2.00000
14 -8.8362 2.00000
15 -8.3120 2.00000
16 -8.2158 2.00000
17 -7.9154 2.00000
18 -7.3030 2.00000
19 -7.1905 2.00000
20 -7.0207 2.00000
21 -6.8635 2.00000
22 -6.2406 2.00012
23 -6.2001 2.00037
24 -6.0098 2.02040
25 -5.7874 1.98521
26 0.0989 0.00000
27 0.2119 0.00000
28 0.4064 0.00000
29 0.6055 0.00000
30 0.8066 0.00000
31 1.2014 0.00000
32 1.2787 0.00000
33 1.4440 0.00000
34 1.5555 0.00000
35 1.7118 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5495 2.00000
2 -23.9878 2.00000
3 -23.6269 2.00000
4 -23.2441 2.00000
5 -14.2445 2.00000
6 -13.4246 2.00000
7 -12.8382 2.00000
8 -11.5231 2.00000
9 -10.4821 2.00000
10 -10.1189 2.00000
11 -9.4145 2.00000
12 -9.3252 2.00000
13 -8.8899 2.00000
14 -8.8341 2.00000
15 -8.3126 2.00000
16 -8.2182 2.00000
17 -7.9152 2.00000
18 -7.3042 2.00000
19 -7.1850 2.00000
20 -7.0203 2.00000
21 -6.8616 2.00000
22 -6.2368 2.00014
23 -6.1955 2.00042
24 -6.0217 2.01697
25 -5.7844 1.97762
26 0.1045 0.00000
27 0.3164 0.00000
28 0.4226 0.00000
29 0.5779 0.00000
30 0.7986 0.00000
31 1.1508 0.00000
32 1.1811 0.00000
33 1.3451 0.00000
34 1.4588 0.00000
35 1.6343 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5495 2.00000
2 -23.9877 2.00000
3 -23.6271 2.00000
4 -23.2442 2.00000
5 -14.2445 2.00000
6 -13.4245 2.00000
7 -12.8382 2.00000
8 -11.5230 2.00000
9 -10.4831 2.00000
10 -10.1185 2.00000
11 -9.4132 2.00000
12 -9.3252 2.00000
13 -8.8914 2.00000
14 -8.8351 2.00000
15 -8.3121 2.00000
16 -8.2182 2.00000
17 -7.9151 2.00000
18 -7.3041 2.00000
19 -7.1853 2.00000
20 -7.0190 2.00000
21 -6.8602 2.00000
22 -6.2367 2.00014
23 -6.2009 2.00036
24 -6.0185 2.01786
25 -5.7825 1.97241
26 0.0291 0.00000
27 0.2437 0.00000
28 0.4476 0.00000
29 0.6807 0.00000
30 0.9041 0.00000
31 1.0360 0.00000
32 1.2971 0.00000
33 1.4026 0.00000
34 1.5034 0.00000
35 1.5625 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5496 2.00000
2 -23.9876 2.00000
3 -23.6269 2.00000
4 -23.2442 2.00000
5 -14.2453 2.00000
6 -13.4245 2.00000
7 -12.8364 2.00000
8 -11.5235 2.00000
9 -10.4860 2.00000
10 -10.1187 2.00000
11 -9.4151 2.00000
12 -9.3166 2.00000
13 -8.8918 2.00000
14 -8.8356 2.00000
15 -8.3119 2.00000
16 -8.2163 2.00000
17 -7.9157 2.00000
18 -7.3027 2.00000
19 -7.1907 2.00000
20 -7.0220 2.00000
21 -6.8638 2.00000
22 -6.2414 2.00012
23 -6.1956 2.00042
24 -6.0114 2.01991
25 -5.7899 1.99121
26 0.1894 0.00000
27 0.2590 0.00000
28 0.4868 0.00000
29 0.6416 0.00000
30 0.8023 0.00000
31 0.9741 0.00000
32 1.2175 0.00000
33 1.3594 0.00000
34 1.5608 0.00000
35 1.6853 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5492 2.00000
2 -23.9872 2.00000
3 -23.6266 2.00000
4 -23.2439 2.00000
5 -14.2443 2.00000
6 -13.4243 2.00000
7 -12.8378 2.00000
8 -11.5229 2.00000
9 -10.4814 2.00000
10 -10.1186 2.00000
11 -9.4145 2.00000
12 -9.3246 2.00000
13 -8.8901 2.00000
14 -8.8341 2.00000
15 -8.3115 2.00000
16 -8.2183 2.00000
17 -7.9153 2.00000
18 -7.3032 2.00000
19 -7.1847 2.00000
20 -7.0196 2.00000
21 -6.8601 2.00000
22 -6.2369 2.00013
23 -6.1960 2.00041
24 -6.0197 2.01751
25 -5.7843 1.97737
26 0.1245 0.00000
27 0.2935 0.00000
28 0.4772 0.00000
29 0.6015 0.00000
30 0.9082 0.00000
31 1.1545 0.00000
32 1.2546 0.00000
33 1.3468 0.00000
34 1.3988 0.00000
35 1.6572 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
13.657 -16.732 -0.052 -0.023 0.010 0.066 0.029 -0.012
-16.732 20.530 0.066 0.030 -0.013 -0.084 -0.037 0.016
-0.052 0.066 -10.237 0.012 -0.038 12.644 -0.016 0.051
-0.023 0.030 0.012 -10.229 0.060 -0.016 12.633 -0.080
0.010 -0.013 -0.038 0.060 -10.311 0.051 -0.080 12.742
0.066 -0.084 12.644 -0.016 0.051 -15.534 0.021 -0.069
0.029 -0.037 -0.016 12.633 -0.080 0.021 -15.520 0.107
-0.012 0.016 0.051 -0.080 12.742 -0.069 0.107 -15.666
total augmentation occupancy for first ion, spin component: 1
2.994 0.563 0.181 0.079 -0.036 0.073 0.032 -0.014
0.563 0.139 0.171 0.075 -0.032 0.034 0.015 -0.006
0.181 0.171 2.278 -0.027 0.072 0.293 -0.017 0.053
0.079 0.075 -0.027 2.285 -0.115 -0.017 0.286 -0.082
-0.036 -0.032 0.072 -0.115 2.424 0.053 -0.082 0.394
0.073 0.034 0.293 -0.017 0.053 0.042 -0.005 0.015
0.032 0.015 -0.017 0.286 -0.082 -0.005 0.042 -0.023
-0.014 -0.006 0.053 -0.082 0.394 0.015 -0.023 0.072
------------------------ 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 -67.00235 1253.56203 -127.97193 -74.26191 -90.87408 -683.53997
Hartree 709.85104 1628.30076 690.00676 -43.11440 -48.55130 -487.31979
E(xc) -204.49852 -203.48593 -204.55439 -0.06128 -0.21333 -0.49889
Local -1232.35884 -3421.70995 -1157.47300 110.77861 130.84288 1158.42644
n-local 15.04678 15.65575 16.29913 -1.53773 0.32622 0.83233
augment 8.00480 5.90206 8.13255 0.60221 0.42281 0.36808
Kinetic 761.17507 710.70630 766.65829 8.84914 6.59428 9.59656
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2489612 -3.5359161 -1.3695303 1.2546336 -1.4525207 -2.1352483
in kB -3.6032347 -5.6651647 -2.1942304 2.0101455 -2.3271958 -3.4210464
external PRESSURE = -3.8208766 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
-----------------------------------------------------------------------------------------------
-.465E+02 0.203E+03 0.682E+02 0.505E+02 -.224E+03 -.777E+02 -.394E+01 0.216E+02 0.953E+01 0.829E-04 -.164E-02 -.758E-03
-.517E+02 -.359E+02 0.143E+03 0.394E+02 0.324E+02 -.152E+03 0.123E+02 0.346E+01 0.888E+01 -.530E-03 0.318E-04 -.656E-03
0.450E+02 0.688E+02 -.166E+03 -.339E+02 -.728E+02 0.177E+03 -.112E+02 0.396E+01 -.116E+02 -.162E-03 -.252E-04 0.426E-03
0.484E+02 -.138E+03 -.594E+01 -.261E+02 0.120E+03 -.519E+01 -.221E+02 0.179E+02 0.111E+02 -.108E-02 0.788E-03 0.703E-03
0.118E+03 0.142E+03 -.132E+02 -.120E+03 -.144E+03 0.133E+02 0.203E+01 0.255E+01 -.154E-01 0.101E-02 -.118E-03 -.631E-03
-.173E+03 0.582E+02 0.404E+02 0.176E+03 -.594E+02 -.406E+02 -.370E+01 0.120E+01 0.988E-01 -.143E-02 -.129E-03 -.857E-04
0.113E+03 -.612E+02 -.155E+03 -.114E+03 0.631E+02 0.157E+03 0.145E+01 -.216E+01 -.152E+01 -.641E-03 -.747E-03 0.123E-02
-.540E+02 -.143E+03 0.571E+02 0.569E+02 0.149E+03 -.594E+02 -.266E+01 -.564E+01 0.213E+01 0.102E-03 -.600E-03 -.462E-03
0.955E+01 0.420E+02 -.300E+02 -.956E+01 -.446E+02 0.320E+02 -.401E-01 0.247E+01 -.202E+01 0.904E-05 -.763E-04 -.389E-04
0.457E+02 0.164E+02 0.262E+02 -.481E+02 -.164E+02 -.281E+02 0.246E+01 0.412E-01 0.194E+01 0.200E-04 -.331E-04 -.392E-04
-.328E+02 0.225E+02 0.383E+02 0.341E+02 -.237E+02 -.408E+02 -.140E+01 0.135E+01 0.248E+01 -.526E-04 -.791E-04 -.179E-04
-.460E+02 0.403E+01 -.274E+02 0.479E+02 -.370E+01 0.296E+02 -.203E+01 -.265E+00 -.228E+01 0.132E-04 -.191E-04 0.171E-04
0.507E+02 -.807E+01 -.147E+02 -.539E+02 0.817E+01 0.148E+02 0.315E+01 -.147E+00 -.454E-01 -.228E-04 0.682E-06 0.853E-04
-.715E+01 -.183E+02 -.492E+02 0.844E+01 0.192E+02 0.520E+02 -.135E+01 -.955E+00 -.275E+01 -.759E-04 0.273E-04 0.683E-04
0.205E+02 -.375E+02 0.253E+02 -.229E+02 0.391E+02 -.259E+02 0.238E+01 -.168E+01 0.314E+00 0.705E-04 0.136E-03 -.126E-03
-.197E+02 -.234E+02 0.391E+02 0.212E+02 0.243E+02 -.419E+02 -.108E+01 -.900E+00 0.277E+01 -.324E-04 0.172E-04 0.205E-05
-.345E+02 -.287E+02 -.228E+02 0.361E+02 0.296E+02 0.250E+02 -.155E+01 -.998E+00 -.245E+01 -.120E-04 0.424E-04 -.629E-04
0.394E+02 -.970E+02 0.265E+02 -.419E+02 0.105E+03 -.295E+02 0.219E+01 -.764E+01 0.313E+01 -.341E-03 0.111E-02 -.366E-03
-----------------------------------------------------------------------------------------------
0.252E+02 -.341E+02 -.197E+02 -.156E-12 0.000E+00 -.675E-13 -.251E+02 0.341E+02 0.197E+02 -.308E-02 -.131E-02 -.712E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67965 2.26501 4.81933 0.104367 0.265682 0.035687
5.21365 4.77728 4.00055 -0.029477 -0.004451 0.032968
3.30982 3.69344 6.66487 -0.158313 -0.083527 0.132599
3.36418 6.10817 5.77987 0.169192 -0.060983 0.011959
3.30841 2.34582 5.72320 0.019002 -0.063826 0.064749
5.87716 3.32162 4.38469 -0.052079 -0.015722 -0.032117
2.77636 5.20220 7.00400 -0.083659 -0.246236 0.279366
5.21655 6.43476 4.04997 0.236980 0.163430 -0.230458
3.31451 1.18753 6.65082 -0.054787 -0.098496 -0.027448
2.12780 2.33194 4.80627 0.045230 0.038539 0.086744
6.54176 2.69575 3.20279 -0.075551 0.164229 0.022345
6.86949 3.46493 5.50681 -0.210363 0.070861 -0.120165
1.28852 5.27123 7.02950 -0.041190 -0.045295 0.057762
3.38968 5.63857 8.28368 -0.062646 -0.080233 0.105072
3.95776 7.24252 3.97662 -0.034011 -0.129958 -0.259167
5.77890 6.85327 2.74147 0.500768 -0.024947 -0.080274
5.99163 6.91913 5.23669 0.040705 -0.033352 -0.211034
3.09505 6.97202 5.44946 -0.314170 0.184285 0.131412
-----------------------------------------------------------------------------------
total drift: 0.006450 0.011370 -0.005523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9151140460 eV
energy without entropy= -89.9321874102 energy(sigma->0) = -89.92080517
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.962 0.006 4.207
2 1.231 2.971 0.004 4.207
3 1.233 2.981 0.005 4.219
4 1.242 2.981 0.009 4.232
5 0.672 0.956 0.305 1.933
6 0.668 0.944 0.299 1.911
7 0.674 0.972 0.311 1.957
8 0.679 0.958 0.208 1.846
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.155
16 0.153 0.001 0.000 0.154
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 163.307
User time (sec): 162.495
System time (sec): 0.812
Elapsed time (sec): 163.479
Maximum memory used (kb): 895412.
Average memory used (kb): N/A
Minor page faults: 150187
Major page faults: 0
Voluntary context switches: 2758