iterations/neb0_image04_iter60_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 23:16:32
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 1.65 6 1.65
2 0.521 0.479 0.401- 6 1.64 8 1.65
3 0.330 0.368 0.668- 7 1.64 5 1.64
4 0.337 0.610 0.578- 18 0.97 7 1.64
5 0.331 0.234 0.573- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.587 0.333 0.438- 11 1.50 12 1.51 2 1.64 1 1.65
7 0.278 0.519 0.701- 14 1.48 13 1.49 3 1.64 4 1.64
8 0.522 0.644 0.405- 16 1.47 17 1.49 15 1.51 2 1.65
9 0.331 0.118 0.665- 5 1.48
10 0.213 0.233 0.481- 5 1.49
11 0.654 0.272 0.319- 6 1.50
12 0.686 0.348 0.551- 6 1.51
13 0.129 0.527 0.703- 7 1.49
14 0.339 0.564 0.829- 7 1.48
15 0.396 0.725 0.396- 8 1.51
16 0.580 0.685 0.275- 8 1.47
17 0.601 0.692 0.522- 8 1.49
18 0.309 0.696 0.544- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467867150 0.226895360 0.482267510
0.521193250 0.478539610 0.400737990
0.329810520 0.367678290 0.668386810
0.337418110 0.609705090 0.577712560
0.330583070 0.233846100 0.572854760
0.587060300 0.332681860 0.438282290
0.277779700 0.519444760 0.700855710
0.522317010 0.643860280 0.404707520
0.331157730 0.117947580 0.665048190
0.212805750 0.233464870 0.480928430
0.653720550 0.271568130 0.319117650
0.686073890 0.347792160 0.550875500
0.129094340 0.527410620 0.702664490
0.338641050 0.563538070 0.828734780
0.395758920 0.724886260 0.396156350
0.579642060 0.684595300 0.275264610
0.600657820 0.692427000 0.522303710
0.308504890 0.696236640 0.544159150
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)
0.46786715 0.22689536 0.48226751
0.52119325 0.47853961 0.40073799
0.32981052 0.36767829 0.66838681
0.33741811 0.60970509 0.57771256
0.33058307 0.23384610 0.57285476
0.58706030 0.33268186 0.43828229
0.27777970 0.51944476 0.70085571
0.52231701 0.64386028 0.40470752
0.33115773 0.11794758 0.66504819
0.21280575 0.23346487 0.48092843
0.65372055 0.27156813 0.31911765
0.68607389 0.34779216 0.55087550
0.12909434 0.52741062 0.70266449
0.33864105 0.56353807 0.82873478
0.39575892 0.72488626 0.39615635
0.57964206 0.68459530 0.27526461
0.60065782 0.69242700 0.52230371
0.30850489 0.69623664 0.54415915
position of ions in cartesian coordinates (Angst):
4.67867150 2.26895360 4.82267510
5.21193250 4.78539610 4.00737990
3.29810520 3.67678290 6.68386810
3.37418110 6.09705090 5.77712560
3.30583070 2.33846100 5.72854760
5.87060300 3.32681860 4.38282290
2.77779700 5.19444760 7.00855710
5.22317010 6.43860280 4.04707520
3.31157730 1.17947580 6.65048190
2.12805750 2.33464870 4.80928430
6.53720550 2.71568130 3.19117650
6.86073890 3.47792160 5.50875500
1.29094340 5.27410620 7.02664490
3.38641050 5.63538070 8.28734780
3.95758920 7.24886260 3.96156350
5.79642060 6.84595300 2.75264610
6.00657820 6.92427000 5.22303710
3.08504890 6.96236640 5.44159150
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4064 (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) : 0.3708864E+03 (-0.1431409E+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 = 1055.94539432
-Hartree energ DENC = -2848.72294271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27145667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00932152
eigenvalues EBANDS = -269.32298715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.88641761 eV
energy without entropy = 370.89573912 energy(sigma->0) = 370.88952478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3663596E+03 (-0.3538112E+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 = 1055.94539432
-Hartree energ DENC = -2848.72294271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27145667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00334077
eigenvalues EBANDS = -635.69519959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.52686746 eV
energy without entropy = 4.52352669 energy(sigma->0) = 4.52575387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9967900E+02 (-0.9934706E+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 = 1055.94539432
-Hartree energ DENC = -2848.72294271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27145667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02710360
eigenvalues EBANDS = -735.39795887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.15212900 eV
energy without entropy = -95.17923260 energy(sigma->0) = -95.16116353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4516828E+01 (-0.4506566E+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 = 1055.94539432
-Hartree energ DENC = -2848.72294271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27145667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03636772
eigenvalues EBANDS = -739.92405086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.66895687 eV
energy without entropy = -99.70532459 energy(sigma->0) = -99.68107944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8870446E-01 (-0.8865493E-01)
number of electron 50.0000182 magnetization
augmentation part 2.6738029 magnetization
Broyden mixing:
rms(total) = 0.22169E+01 rms(broyden)= 0.22159E+01
rms(prec ) = 0.27241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -2848.72294271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27145667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03604395
eigenvalues EBANDS = -740.01243155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.75766132 eV
energy without entropy = -99.79370527 energy(sigma->0) = -99.76967597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8487427E+01 (-0.3002442E+01)
number of electron 50.0000151 magnetization
augmentation part 2.1203443 magnetization
Broyden mixing:
rms(total) = 0.11594E+01 rms(broyden)= 0.11590E+01
rms(prec ) = 0.12948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -2950.91500783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89763941
PAW double counting = 3098.33189444 -3036.73598511
entropy T*S EENTRO = 0.02757926
eigenvalues EBANDS = -634.45689978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27023410 eV
energy without entropy = -91.29781335 energy(sigma->0) = -91.27942718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8414655E+00 (-0.1766509E+00)
number of electron 50.0000147 magnetization
augmentation part 2.0308587 magnetization
Broyden mixing:
rms(total) = 0.47946E+00 rms(broyden)= 0.47940E+00
rms(prec ) = 0.58813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
1.1307 1.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -2977.72046589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99181235
PAW double counting = 4720.00868786 -4658.54019216
entropy T*S EENTRO = 0.02831983
eigenvalues EBANDS = -608.77747606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42876855 eV
energy without entropy = -90.45708839 energy(sigma->0) = -90.43820850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3952181E+00 (-0.5586462E-01)
number of electron 50.0000149 magnetization
augmentation part 2.0531360 magnetization
Broyden mixing:
rms(total) = 0.16643E+00 rms(broyden)= 0.16641E+00
rms(prec ) = 0.23121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.1822 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -2993.06140254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22020696
PAW double counting = 5425.08835478 -5363.62316979
entropy T*S EENTRO = 0.02741970
eigenvalues EBANDS = -594.26550508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03355045 eV
energy without entropy = -90.06097014 energy(sigma->0) = -90.04269035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9470777E-01 (-0.1361705E-01)
number of electron 50.0000149 magnetization
augmentation part 2.0563315 magnetization
Broyden mixing:
rms(total) = 0.44523E-01 rms(broyden)= 0.44500E-01
rms(prec ) = 0.92004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
2.3760 1.1068 1.1068 1.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3009.37318788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22871893
PAW double counting = 5709.89347642 -5648.48218114
entropy T*S EENTRO = 0.02257028
eigenvalues EBANDS = -578.80878480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93884268 eV
energy without entropy = -89.96141295 energy(sigma->0) = -89.94636610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9998306E-02 (-0.5221430E-02)
number of electron 50.0000148 magnetization
augmentation part 2.0451461 magnetization
Broyden mixing:
rms(total) = 0.33890E-01 rms(broyden)= 0.33874E-01
rms(prec ) = 0.59700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
2.3461 2.3461 0.9464 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3018.70144392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60781503
PAW double counting = 5741.80414872 -5680.40675747
entropy T*S EENTRO = 0.01830324
eigenvalues EBANDS = -569.83145549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92884437 eV
energy without entropy = -89.94714761 energy(sigma->0) = -89.93494545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3699674E-02 (-0.1307424E-02)
number of electron 50.0000149 magnetization
augmentation part 2.0515842 magnetization
Broyden mixing:
rms(total) = 0.14099E-01 rms(broyden)= 0.14092E-01
rms(prec ) = 0.33490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
2.6109 2.1880 0.9496 1.3092 1.1645 1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3020.02107723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53094810
PAW double counting = 5671.02433091 -5609.57985537
entropy T*S EENTRO = 0.01782675
eigenvalues EBANDS = -568.48526272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93254405 eV
energy without entropy = -89.95037080 energy(sigma->0) = -89.93848630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1689212E-02 (-0.3727421E-03)
number of electron 50.0000149 magnetization
augmentation part 2.0517031 magnetization
Broyden mixing:
rms(total) = 0.12308E-01 rms(broyden)= 0.12306E-01
rms(prec ) = 0.23670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
2.8159 2.6568 0.9325 1.2419 1.2419 1.1794 1.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3022.94004030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63372873
PAW double counting = 5683.90849761 -5622.46093031
entropy T*S EENTRO = 0.01723827
eigenvalues EBANDS = -565.67327278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93423326 eV
energy without entropy = -89.95147153 energy(sigma->0) = -89.93997935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.4124485E-02 (-0.2816280E-03)
number of electron 50.0000149 magnetization
augmentation part 2.0488139 magnetization
Broyden mixing:
rms(total) = 0.70611E-02 rms(broyden)= 0.70574E-02
rms(prec ) = 0.13632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7685
4.0825 2.5042 2.2803 0.9438 1.0979 1.0979 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3024.59172101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64933311
PAW double counting = 5677.37703860 -5615.92688018
entropy T*S EENTRO = 0.01631589
eigenvalues EBANDS = -564.04298967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93835774 eV
energy without entropy = -89.95467363 energy(sigma->0) = -89.94379637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3189651E-02 (-0.1114398E-03)
number of electron 50.0000149 magnetization
augmentation part 2.0487640 magnetization
Broyden mixing:
rms(total) = 0.57051E-02 rms(broyden)= 0.57037E-02
rms(prec ) = 0.88735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
4.5256 2.5356 2.2990 1.1489 1.1489 1.0443 0.8975 0.9263 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3025.68733818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67292355
PAW double counting = 5684.85186825 -5623.39893408
entropy T*S EENTRO = 0.01619767
eigenvalues EBANDS = -562.97681013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94154739 eV
energy without entropy = -89.95774507 energy(sigma->0) = -89.94694662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1956483E-02 (-0.3659459E-04)
number of electron 50.0000149 magnetization
augmentation part 2.0490904 magnetization
Broyden mixing:
rms(total) = 0.25372E-02 rms(broyden)= 0.25361E-02
rms(prec ) = 0.49571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
5.5121 2.7145 2.1383 1.5725 1.0813 1.0813 1.1533 1.1533 0.9571 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3025.83464108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66964720
PAW double counting = 5681.23620222 -5619.78441445
entropy T*S EENTRO = 0.01633608
eigenvalues EBANDS = -562.82717935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94350388 eV
energy without entropy = -89.95983995 energy(sigma->0) = -89.94894924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1832210E-02 (-0.3456402E-04)
number of electron 50.0000149 magnetization
augmentation part 2.0499855 magnetization
Broyden mixing:
rms(total) = 0.27756E-02 rms(broyden)= 0.27741E-02
rms(prec ) = 0.40004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8823
6.0993 2.9761 2.5010 1.8585 1.0173 1.0173 1.1356 1.1356 1.1004 0.9321
0.9321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3025.78769733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65680940
PAW double counting = 5679.06023017 -5617.60741750
entropy T*S EENTRO = 0.01641635
eigenvalues EBANDS = -562.86422270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94533609 eV
energy without entropy = -89.96175244 energy(sigma->0) = -89.95080820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.7408708E-03 (-0.5388441E-05)
number of electron 50.0000149 magnetization
augmentation part 2.0499007 magnetization
Broyden mixing:
rms(total) = 0.20882E-02 rms(broyden)= 0.20882E-02
rms(prec ) = 0.27698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
6.5840 3.1000 2.3604 2.3604 1.1158 1.1158 1.3298 1.1496 1.1496 1.0773
0.9331 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3025.86452730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65849382
PAW double counting = 5680.96367174 -5619.51176293
entropy T*S EENTRO = 0.01638052
eigenvalues EBANDS = -562.78887833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94607696 eV
energy without entropy = -89.96245748 energy(sigma->0) = -89.95153713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4874509E-03 (-0.1797392E-04)
number of electron 50.0000149 magnetization
augmentation part 2.0494830 magnetization
Broyden mixing:
rms(total) = 0.14369E-02 rms(broyden)= 0.14352E-02
rms(prec ) = 0.18552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
6.9743 3.6528 2.5036 2.2552 1.1201 1.1201 1.3428 1.0840 1.0840 0.9144
0.9144 0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3025.85028049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65706822
PAW double counting = 5682.37780403 -5620.92600328
entropy T*S EENTRO = 0.01629525
eigenvalues EBANDS = -562.80199365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94656441 eV
energy without entropy = -89.96285966 energy(sigma->0) = -89.95199616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5314147E-04 (-0.1336699E-05)
number of electron 50.0000149 magnetization
augmentation part 2.0495234 magnetization
Broyden mixing:
rms(total) = 0.89144E-03 rms(broyden)= 0.89137E-03
rms(prec ) = 0.11550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9478
7.3421 3.7383 2.5635 2.3313 1.6276 1.2433 1.2433 1.0787 1.0787 1.0974
1.0974 1.0222 0.9030 0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3025.83723357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65612955
PAW double counting = 5682.20577210 -5620.75389515
entropy T*S EENTRO = 0.01633424
eigenvalues EBANDS = -562.81427023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94661755 eV
energy without entropy = -89.96295179 energy(sigma->0) = -89.95206230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.9273022E-04 (-0.4070670E-05)
number of electron 50.0000149 magnetization
augmentation part 2.0496203 magnetization
Broyden mixing:
rms(total) = 0.62318E-03 rms(broyden)= 0.62205E-03
rms(prec ) = 0.81275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9770
7.6852 4.4366 2.5836 2.5836 1.9950 1.0967 1.0967 1.2471 1.1290 1.1290
0.9614 0.9614 0.9139 0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3025.83166600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65621152
PAW double counting = 5682.39943076 -5620.94748963
entropy T*S EENTRO = 0.01637027
eigenvalues EBANDS = -562.82011272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94671028 eV
energy without entropy = -89.96308055 energy(sigma->0) = -89.95216704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3787260E-04 (-0.5019573E-06)
number of electron 50.0000149 magnetization
augmentation part 2.0495718 magnetization
Broyden mixing:
rms(total) = 0.31696E-03 rms(broyden)= 0.31691E-03
rms(prec ) = 0.40050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9587
7.7553 4.6495 2.7714 2.5180 2.0365 1.0707 1.0707 1.4442 1.0470 1.0470
1.1261 1.1261 0.9552 0.9552 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3025.83259575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65650171
PAW double counting = 5682.57253937 -5621.12073222
entropy T*S EENTRO = 0.01635150
eigenvalues EBANDS = -562.81935828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94674815 eV
energy without entropy = -89.96309965 energy(sigma->0) = -89.95219865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1574027E-04 (-0.6030765E-06)
number of electron 50.0000149 magnetization
augmentation part 2.0495577 magnetization
Broyden mixing:
rms(total) = 0.20168E-03 rms(broyden)= 0.20134E-03
rms(prec ) = 0.25240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
7.8032 4.7461 2.9176 2.4701 2.0362 1.7139 1.0423 1.0423 1.0384 1.0384
1.1619 1.1619 1.1106 0.9965 0.9965 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3025.83253644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65651087
PAW double counting = 5682.33134564 -5620.87951957
entropy T*S EENTRO = 0.01634369
eigenvalues EBANDS = -562.81945360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94676389 eV
energy without entropy = -89.96310758 energy(sigma->0) = -89.95221179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.7449103E-05 (-0.1675879E-06)
number of electron 50.0000149 magnetization
augmentation part 2.0495577 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.94539432
-Hartree energ DENC = -3025.83039016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65640519
PAW double counting = 5682.13304151 -5620.68117446
entropy T*S EENTRO = 0.01633870
eigenvalues EBANDS = -562.82153764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94677134 eV
energy without entropy = -89.96311005 energy(sigma->0) = -89.95221758
--------------------------------------------------------------------------------------------------------
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 -79.5807 2 -79.5141 3 -79.7388 4 -79.9495 5 -93.1197
6 -93.0663 7 -93.1516 8 -92.5905 9 -39.6576 10 -39.6743
11 -39.5231 12 -39.4965 13 -39.7961 14 -39.7109 15 -39.5129
16 -39.1737 17 -39.5023 18 -44.1909
E-fermi : -5.6204 XC(G=0): -2.6169 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4858 2.00000
2 -23.9787 2.00000
3 -23.6308 2.00000
4 -23.2502 2.00000
5 -14.2115 2.00000
6 -13.4064 2.00000
7 -12.8222 2.00000
8 -11.5129 2.00000
9 -10.4868 2.00000
10 -10.1071 2.00000
11 -9.4112 2.00000
12 -9.3068 2.00000
13 -8.9022 2.00000
14 -8.8413 2.00000
15 -8.3129 2.00000
16 -8.2089 2.00000
17 -7.9202 2.00000
18 -7.2989 2.00000
19 -7.2044 2.00000
20 -7.0056 2.00000
21 -6.8578 2.00000
22 -6.2424 2.00010
23 -6.1956 2.00037
24 -6.0170 2.01688
25 -5.7821 1.98451
26 -0.0156 0.00000
27 0.2390 0.00000
28 0.3744 0.00000
29 0.6459 0.00000
30 0.8819 0.00000
31 1.1946 0.00000
32 1.3150 0.00000
33 1.5081 0.00000
34 1.6008 0.00000
35 1.7094 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4862 2.00000
2 -23.9793 2.00000
3 -23.6312 2.00000
4 -23.2507 2.00000
5 -14.2118 2.00000
6 -13.4068 2.00000
7 -12.8225 2.00000
8 -11.5136 2.00000
9 -10.4856 2.00000
10 -10.1081 2.00000
11 -9.4131 2.00000
12 -9.3070 2.00000
13 -8.9019 2.00000
14 -8.8411 2.00000
15 -8.3132 2.00000
16 -8.2097 2.00000
17 -7.9212 2.00000
18 -7.2995 2.00000
19 -7.2056 2.00000
20 -7.0079 2.00000
21 -6.8587 2.00000
22 -6.2436 2.00010
23 -6.1925 2.00040
24 -6.0189 2.01636
25 -5.7852 1.99194
26 0.1828 0.00000
27 0.2304 0.00000
28 0.4034 0.00000
29 0.6376 0.00000
30 0.7419 0.00000
31 0.9822 0.00000
32 1.2349 0.00000
33 1.4194 0.00000
34 1.5930 0.00000
35 1.7099 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4862 2.00000
2 -23.9791 2.00000
3 -23.6313 2.00000
4 -23.2508 2.00000
5 -14.2110 2.00000
6 -13.4068 2.00000
7 -12.8244 2.00000
8 -11.5132 2.00000
9 -10.4827 2.00000
10 -10.1077 2.00000
11 -9.4114 2.00000
12 -9.3157 2.00000
13 -8.9014 2.00000
14 -8.8404 2.00000
15 -8.3135 2.00000
16 -8.2118 2.00000
17 -7.9207 2.00000
18 -7.3011 2.00000
19 -7.1997 2.00000
20 -7.0049 2.00000
21 -6.8550 2.00000
22 -6.2387 2.00011
23 -6.1970 2.00035
24 -6.0262 2.01454
25 -5.7783 1.97470
26 -0.0206 0.00000
27 0.2948 0.00000
28 0.3372 0.00000
29 0.6542 0.00000
30 0.9941 0.00000
31 1.0125 0.00000
32 1.1992 0.00000
33 1.5537 0.00000
34 1.5931 0.00000
35 1.6541 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4863 2.00000
2 -23.9792 2.00000
3 -23.6313 2.00000
4 -23.2507 2.00000
5 -14.2118 2.00000
6 -13.4066 2.00000
7 -12.8226 2.00000
8 -11.5136 2.00000
9 -10.4865 2.00000
10 -10.1075 2.00000
11 -9.4119 2.00000
12 -9.3069 2.00000
13 -8.9032 2.00000
14 -8.8419 2.00000
15 -8.3126 2.00000
16 -8.2098 2.00000
17 -7.9215 2.00000
18 -7.2992 2.00000
19 -7.2057 2.00000
20 -7.0064 2.00000
21 -6.8574 2.00000
22 -6.2435 2.00010
23 -6.1973 2.00035
24 -6.0161 2.01712
25 -5.7834 1.98764
26 0.0909 0.00000
27 0.2275 0.00000
28 0.4046 0.00000
29 0.6028 0.00000
30 0.8038 0.00000
31 1.1926 0.00000
32 1.2663 0.00000
33 1.4478 0.00000
34 1.5643 0.00000
35 1.7071 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4862 2.00000
2 -23.9793 2.00000
3 -23.6311 2.00000
4 -23.2506 2.00000
5 -14.2110 2.00000
6 -13.4068 2.00000
7 -12.8244 2.00000
8 -11.5133 2.00000
9 -10.4811 2.00000
10 -10.1083 2.00000
11 -9.4129 2.00000
12 -9.3153 2.00000
13 -8.9005 2.00000
14 -8.8396 2.00000
15 -8.3132 2.00000
16 -8.2121 2.00000
17 -7.9213 2.00000
18 -7.3006 2.00000
19 -7.1997 2.00000
20 -7.0066 2.00000
21 -6.8553 2.00000
22 -6.2393 2.00011
23 -6.1932 2.00039
24 -6.0277 2.01418
25 -5.7808 1.98125
26 0.1017 0.00000
27 0.3242 0.00000
28 0.4221 0.00000
29 0.5813 0.00000
30 0.7990 0.00000
31 1.1511 0.00000
32 1.1750 0.00000
33 1.3501 0.00000
34 1.4587 0.00000
35 1.6278 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4861 2.00000
2 -23.9792 2.00000
3 -23.6314 2.00000
4 -23.2507 2.00000
5 -14.2110 2.00000
6 -13.4068 2.00000
7 -12.8245 2.00000
8 -11.5132 2.00000
9 -10.4821 2.00000
10 -10.1078 2.00000
11 -9.4117 2.00000
12 -9.3152 2.00000
13 -8.9020 2.00000
14 -8.8404 2.00000
15 -8.3126 2.00000
16 -8.2123 2.00000
17 -7.9211 2.00000
18 -7.3005 2.00000
19 -7.2001 2.00000
20 -7.0052 2.00000
21 -6.8540 2.00000
22 -6.2393 2.00011
23 -6.1981 2.00034
24 -6.0248 2.01488
25 -5.7789 1.97628
26 0.0202 0.00000
27 0.2543 0.00000
28 0.4514 0.00000
29 0.6773 0.00000
30 0.9073 0.00000
31 1.0443 0.00000
32 1.2915 0.00000
33 1.4001 0.00000
34 1.5116 0.00000
35 1.5606 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4863 2.00000
2 -23.9791 2.00000
3 -23.6312 2.00000
4 -23.2507 2.00000
5 -14.2118 2.00000
6 -13.4067 2.00000
7 -12.8226 2.00000
8 -11.5137 2.00000
9 -10.4851 2.00000
10 -10.1081 2.00000
11 -9.4135 2.00000
12 -9.3066 2.00000
13 -8.9024 2.00000
14 -8.8411 2.00000
15 -8.3125 2.00000
16 -8.2104 2.00000
17 -7.9218 2.00000
18 -7.2990 2.00000
19 -7.2057 2.00000
20 -7.0078 2.00000
21 -6.8576 2.00000
22 -6.2441 2.00009
23 -6.1933 2.00039
24 -6.0175 2.01674
25 -5.7858 1.99347
26 0.2156 0.00000
27 0.2422 0.00000
28 0.4794 0.00000
29 0.6378 0.00000
30 0.7991 0.00000
31 0.9687 0.00000
32 1.2174 0.00000
33 1.3619 0.00000
34 1.5606 0.00000
35 1.6654 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4858 2.00000
2 -23.9788 2.00000
3 -23.6308 2.00000
4 -23.2504 2.00000
5 -14.2108 2.00000
6 -13.4065 2.00000
7 -12.8241 2.00000
8 -11.5132 2.00000
9 -10.4804 2.00000
10 -10.1080 2.00000
11 -9.4129 2.00000
12 -9.3147 2.00000
13 -8.9009 2.00000
14 -8.8393 2.00000
15 -8.3121 2.00000
16 -8.2124 2.00000
17 -7.9213 2.00000
18 -7.2996 2.00000
19 -7.1994 2.00000
20 -7.0059 2.00000
21 -6.8538 2.00000
22 -6.2392 2.00011
23 -6.1937 2.00039
24 -6.0258 2.01462
25 -5.7807 1.98108
26 0.1242 0.00000
27 0.2933 0.00000
28 0.4782 0.00000
29 0.6062 0.00000
30 0.9080 0.00000
31 1.1571 0.00000
32 1.2547 0.00000
33 1.3456 0.00000
34 1.3983 0.00000
35 1.6592 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
13.660 -16.736 -0.052 -0.023 0.010 0.065 0.029 -0.012
-16.736 20.534 0.066 0.029 -0.012 -0.083 -0.037 0.016
-0.052 0.066 -10.241 0.013 -0.039 12.648 -0.017 0.052
-0.023 0.029 0.013 -10.233 0.060 -0.017 12.638 -0.080
0.010 -0.012 -0.039 0.060 -10.313 0.052 -0.080 12.745
0.065 -0.083 12.648 -0.017 0.052 -15.541 0.023 -0.070
0.029 -0.037 -0.017 12.638 -0.080 0.023 -15.527 0.108
-0.012 0.016 0.052 -0.080 12.745 -0.070 0.108 -15.671
total augmentation occupancy for first ion, spin component: 1
2.994 0.563 0.180 0.077 -0.034 0.073 0.031 -0.014
0.563 0.139 0.170 0.074 -0.031 0.034 0.015 -0.006
0.180 0.170 2.279 -0.028 0.074 0.294 -0.018 0.053
0.077 0.074 -0.028 2.285 -0.115 -0.018 0.286 -0.082
-0.034 -0.031 0.074 -0.115 2.423 0.053 -0.082 0.393
0.073 0.034 0.294 -0.018 0.053 0.043 -0.005 0.015
0.031 0.015 -0.018 0.286 -0.082 -0.005 0.042 -0.023
-0.014 -0.006 0.053 -0.082 0.393 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 -68.70774 1248.85101 -124.19999 -70.02437 -93.57926 -684.23050
Hartree 708.89732 1624.45160 692.47836 -40.38596 -50.32005 -488.05718
E(xc) -204.46262 -203.46640 -204.53058 -0.06984 -0.21350 -0.49824
Local -1229.56377 -3413.64724 -1163.65191 103.74166 135.35087 1159.93169
n-local 15.00321 15.85383 16.49072 -1.39387 0.21788 0.83682
augment 7.99542 5.90101 8.10382 0.60091 0.43420 0.36517
Kinetic 760.90622 710.81249 766.35295 8.87729 6.89417 9.62198
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3989044 -3.7106609 -1.4235805 1.3458138 -1.2156983 -2.0302624
in kB -3.8434703 -5.9451367 -2.2808284 2.1562323 -1.9477642 -3.2528403
external PRESSURE = -4.0231451 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
-----------------------------------------------------------------------------------------------
-.467E+02 0.202E+03 0.681E+02 0.507E+02 -.224E+03 -.774E+02 -.393E+01 0.214E+02 0.935E+01 -.739E-04 -.108E-02 -.491E-03
-.513E+02 -.353E+02 0.142E+03 0.390E+02 0.318E+02 -.150E+03 0.123E+02 0.341E+01 0.843E+01 -.511E-03 -.116E-03 -.658E-03
0.463E+02 0.693E+02 -.167E+03 -.357E+02 -.737E+02 0.179E+03 -.107E+02 0.440E+01 -.122E+02 -.429E-03 0.215E-04 0.254E-03
0.474E+02 -.138E+03 -.661E+01 -.247E+02 0.120E+03 -.447E+01 -.227E+02 0.176E+02 0.111E+02 -.111E-02 0.923E-03 0.597E-03
0.117E+03 0.142E+03 -.121E+02 -.119E+03 -.144E+03 0.122E+02 0.218E+01 0.257E+01 -.112E+00 0.519E-03 -.280E-03 -.516E-03
-.172E+03 0.590E+02 0.415E+02 0.176E+03 -.600E+02 -.416E+02 -.359E+01 0.100E+01 0.584E-01 -.999E-03 0.220E-03 -.191E-03
0.111E+03 -.626E+02 -.153E+03 -.113E+03 0.645E+02 0.155E+03 0.161E+01 -.210E+01 -.174E+01 -.688E-03 -.380E-03 0.111E-02
-.532E+02 -.144E+03 0.568E+02 0.565E+02 0.150E+03 -.593E+02 -.318E+01 -.538E+01 0.242E+01 0.616E-04 -.615E-03 -.362E-03
0.950E+01 0.422E+02 -.298E+02 -.950E+01 -.448E+02 0.318E+02 -.370E-01 0.249E+01 -.203E+01 -.868E-05 -.595E-04 -.407E-04
0.457E+02 0.163E+02 0.264E+02 -.481E+02 -.163E+02 -.283E+02 0.246E+01 0.162E-01 0.195E+01 0.185E-04 -.293E-04 -.196E-04
-.327E+02 0.222E+02 0.385E+02 0.340E+02 -.233E+02 -.409E+02 -.140E+01 0.130E+01 0.249E+01 -.353E-04 -.386E-04 -.181E-04
-.461E+02 0.392E+01 -.275E+02 0.479E+02 -.359E+01 0.296E+02 -.201E+01 -.287E+00 -.227E+01 0.175E-04 -.578E-05 0.229E-05
0.507E+02 -.842E+01 -.145E+02 -.539E+02 0.854E+01 0.146E+02 0.315E+01 -.168E+00 -.294E-01 0.353E-05 0.619E-05 0.698E-04
-.706E+01 -.185E+02 -.490E+02 0.836E+01 0.194E+02 0.519E+02 -.135E+01 -.969E+00 -.276E+01 -.809E-04 0.207E-04 0.446E-04
0.207E+02 -.373E+02 0.253E+02 -.230E+02 0.388E+02 -.258E+02 0.235E+01 -.165E+01 0.335E+00 0.145E-04 0.121E-03 -.913E-04
-.202E+02 -.234E+02 0.392E+02 0.219E+02 0.243E+02 -.423E+02 -.114E+01 -.900E+00 0.281E+01 -.158E-04 0.118E-04 -.239E-04
-.346E+02 -.288E+02 -.227E+02 0.363E+02 0.298E+02 0.250E+02 -.159E+01 -.101E+01 -.245E+01 0.481E-05 0.477E-04 -.275E-04
0.406E+02 -.954E+02 0.265E+02 -.431E+02 0.103E+03 -.293E+02 0.227E+01 -.735E+01 0.305E+01 -.319E-03 0.946E-03 -.319E-03
-----------------------------------------------------------------------------------------------
0.253E+02 -.344E+02 -.183E+02 -.426E-13 0.000E+00 -.604E-13 -.253E+02 0.344E+02 0.183E+02 -.363E-02 -.290E-03 -.680E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67867 2.26895 4.82268 0.034814 0.237463 0.057160
5.21193 4.78540 4.00738 -0.060255 -0.106364 -0.004393
3.29811 3.67678 6.68387 -0.134394 -0.011399 0.122867
3.37418 6.09705 5.77713 0.012407 0.231179 -0.012933
3.30583 2.33846 5.72855 0.049590 0.001873 0.017365
5.87060 3.32682 4.38282 0.048123 0.029663 -0.002912
2.77780 5.19445 7.00856 -0.052659 -0.189480 0.130605
5.22317 6.43860 4.04708 0.062320 0.220337 -0.109420
3.31158 1.17948 6.65048 -0.045232 -0.148543 -0.016411
2.12806 2.33465 4.80928 0.035035 0.022034 0.078161
6.53721 2.71568 3.19118 -0.101376 0.146393 0.075215
6.86074 3.47792 5.50875 -0.212363 0.034684 -0.157646
1.29094 5.27411 7.02664 -0.050749 -0.041550 0.058352
3.38641 5.63538 8.28735 -0.042480 -0.076207 0.116359
3.95759 7.24886 3.96156 0.059690 -0.182755 -0.215940
5.79642 6.84595 2.75265 0.549354 0.034999 -0.266355
6.00658 6.92427 5.22304 0.034064 -0.003574 -0.137961
3.08505 6.96237 5.44159 -0.185888 -0.198755 0.267887
-----------------------------------------------------------------------------------
total drift: 0.003716 0.012111 0.001877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9467713427 eV
energy without entropy= -89.9631100466 energy(sigma->0) = -89.95221758
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.004 4.210
3 1.234 2.980 0.005 4.218
4 1.243 2.972 0.009 4.224
5 0.672 0.956 0.304 1.933
6 0.668 0.944 0.300 1.912
7 0.674 0.969 0.308 1.951
8 0.680 0.962 0.211 1.853
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 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.154
16 0.155 0.001 0.000 0.155
17 0.150 0.001 0.000 0.151
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 162.403
User time (sec): 161.443
System time (sec): 0.960
Elapsed time (sec): 162.541
Maximum memory used (kb): 897564.
Average memory used (kb): N/A
Minor page faults: 174917
Major page faults: 0
Voluntary context switches: 4579