./iterations/neb0_image05_iter129_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:29:52
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 0.471 0.228 0.487- 5 1.63 6 1.66
2 0.537 0.487 0.439- 6 1.64 8 1.68
3 0.320 0.359 0.665- 7 1.62 5 1.66
4 0.316 0.594 0.532- 18 0.98 7 1.69
5 0.331 0.224 0.570- 9 1.48 10 1.49 1 1.63 3 1.66
6 0.594 0.334 0.450- 11 1.49 12 1.50 2 1.64 1 1.66
7 0.281 0.516 0.677- 13 1.48 14 1.48 3 1.62 4 1.69
8 0.514 0.653 0.430- 17 1.47 16 1.50 15 1.55 2 1.68
9 0.331 0.107 0.661- 5 1.48
10 0.214 0.222 0.477- 5 1.49
11 0.651 0.279 0.324- 6 1.49
12 0.698 0.328 0.557- 6 1.50
13 0.135 0.532 0.698- 7 1.48
14 0.363 0.580 0.783- 7 1.48
15 0.421 0.774 0.453- 8 1.55
16 0.521 0.671 0.281- 8 1.50
17 0.621 0.697 0.521- 8 1.47
18 0.293 0.689 0.526- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470850380 0.228125530 0.487484070
0.536952190 0.486646200 0.439408550
0.319631110 0.358997790 0.664845270
0.315754000 0.594152650 0.532016260
0.330628800 0.223831440 0.569849320
0.593550290 0.333578260 0.449988370
0.280677520 0.515956510 0.677498720
0.514104810 0.652833290 0.429933970
0.330545880 0.106620060 0.660792430
0.214448390 0.221510820 0.476514090
0.651103430 0.278902450 0.323574930
0.697911330 0.327547820 0.557151110
0.134996420 0.531667310 0.697915130
0.362552010 0.580305160 0.783112000
0.421099250 0.774310370 0.453093830
0.521298650 0.671432640 0.281052080
0.621399230 0.696680950 0.521005510
0.292582350 0.689418670 0.525822370
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)
0.47085038 0.22812553 0.48748407
0.53695219 0.48664620 0.43940855
0.31963111 0.35899779 0.66484527
0.31575400 0.59415265 0.53201626
0.33062880 0.22383144 0.56984932
0.59355029 0.33357826 0.44998837
0.28067752 0.51595651 0.67749872
0.51410481 0.65283329 0.42993397
0.33054588 0.10662006 0.66079243
0.21444839 0.22151082 0.47651409
0.65110343 0.27890245 0.32357493
0.69791133 0.32754782 0.55715111
0.13499642 0.53166731 0.69791513
0.36255201 0.58030516 0.78311200
0.42109925 0.77431037 0.45309383
0.52129865 0.67143264 0.28105208
0.62139923 0.69668095 0.52100551
0.29258235 0.68941867 0.52582237
position of ions in cartesian coordinates (Angst):
4.70850380 2.28125530 4.87484070
5.36952190 4.86646200 4.39408550
3.19631110 3.58997790 6.64845270
3.15754000 5.94152650 5.32016260
3.30628800 2.23831440 5.69849320
5.93550290 3.33578260 4.49988370
2.80677520 5.15956510 6.77498720
5.14104810 6.52833290 4.29933970
3.30545880 1.06620060 6.60792430
2.14448390 2.21510820 4.76514090
6.51103430 2.78902450 3.23574930
6.97911330 3.27547820 5.57151110
1.34996420 5.31667310 6.97915130
3.62552010 5.80305160 7.83112000
4.21099250 7.74310370 4.53093830
5.21298650 6.71432640 2.81052080
6.21399230 6.96680950 5.21005510
2.92582350 6.89418670 5.25822370
--------------------------------------------------------------------------------------------------------
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 1349
Maximum index for augmentation-charges 4073 (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) : 0.3717489E+03 (-0.1430219E+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 = 1105.87792889
-Hartree energ DENC = -2899.72297943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37179642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00783978
eigenvalues EBANDS = -267.49486421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.74885989 eV
energy without entropy = 371.75669967 energy(sigma->0) = 371.75147315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3669693E+03 (-0.3543301E+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 = 1105.87792889
-Hartree energ DENC = -2899.72297943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37179642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00204190
eigenvalues EBANDS = -634.47402212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.77958366 eV
energy without entropy = 4.77754176 energy(sigma->0) = 4.77890303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9895193E+02 (-0.9856165E+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 = 1105.87792889
-Hartree energ DENC = -2899.72297943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37179642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01213015
eigenvalues EBANDS = -733.43604460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.17235057 eV
energy without entropy = -94.18448072 energy(sigma->0) = -94.17639395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4819840E+01 (-0.4806554E+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 = 1105.87792889
-Hartree energ DENC = -2899.72297943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37179642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160434
eigenvalues EBANDS = -738.25535908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.99219087 eV
energy without entropy = -99.00379520 energy(sigma->0) = -98.99605898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1013556E+00 (-0.1013072E+00)
number of electron 50.0000032 magnetization
augmentation part 2.6659792 magnetization
Broyden mixing:
rms(total) = 0.21993E+01 rms(broyden)= 0.21982E+01
rms(prec ) = 0.27060E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -2899.72297943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37179642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160305
eigenvalues EBANDS = -738.35671336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09354642 eV
energy without entropy = -99.10514947 energy(sigma->0) = -99.09741411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8446609E+01 (-0.2924844E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1161319 magnetization
Broyden mixing:
rms(total) = 0.11349E+01 rms(broyden)= 0.11346E+01
rms(prec ) = 0.12743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
1.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -2999.91597885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93970392
PAW double counting = 3068.16504727 -3006.51920077
entropy T*S EENTRO = 0.02420526
eigenvalues EBANDS = -634.85379470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64693778 eV
energy without entropy = -90.67114305 energy(sigma->0) = -90.65500621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8713021E+00 (-0.1784455E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0279646 magnetization
Broyden mixing:
rms(total) = 0.47102E+00 rms(broyden)= 0.47095E+00
rms(prec ) = 0.58049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
1.1330 1.4117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3026.29096502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03598146
PAW double counting = 4637.52881498 -4575.99725208
entropy T*S EENTRO = 0.02569647
eigenvalues EBANDS = -609.59099155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77563566 eV
energy without entropy = -89.80133213 energy(sigma->0) = -89.78420115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3904126E+00 (-0.5902629E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0489435 magnetization
Broyden mixing:
rms(total) = 0.16180E+00 rms(broyden)= 0.16178E+00
rms(prec ) = 0.22658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.1628 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3041.38615480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25748009
PAW double counting = 5312.26173128 -5250.72668448
entropy T*S EENTRO = 0.02570983
eigenvalues EBANDS = -595.33038511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38522311 eV
energy without entropy = -89.41093294 energy(sigma->0) = -89.39379305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8860278E-01 (-0.1377939E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0517314 magnetization
Broyden mixing:
rms(total) = 0.44315E-01 rms(broyden)= 0.44288E-01
rms(prec ) = 0.91665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.3391 1.1255 1.1255 1.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3056.97753712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22154877
PAW double counting = 5578.94286196 -5517.45594046
entropy T*S EENTRO = 0.02519021
eigenvalues EBANDS = -580.56582378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29662033 eV
energy without entropy = -89.32181054 energy(sigma->0) = -89.30501706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.1012541E-01 (-0.3334269E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0426708 magnetization
Broyden mixing:
rms(total) = 0.29750E-01 rms(broyden)= 0.29737E-01
rms(prec ) = 0.59129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
2.3738 2.3738 0.8966 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3064.84929520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54480566
PAW double counting = 5617.35812080 -5555.88234743
entropy T*S EENTRO = 0.02464598
eigenvalues EBANDS = -572.99550481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28649492 eV
energy without entropy = -89.31114090 energy(sigma->0) = -89.29471025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2118973E-02 (-0.6856006E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0461126 magnetization
Broyden mixing:
rms(total) = 0.14117E-01 rms(broyden)= 0.14102E-01
rms(prec ) = 0.35041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
2.4301 2.4301 0.9552 0.9552 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3067.99384067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56386962
PAW double counting = 5569.65801236 -5508.14657000
entropy T*S EENTRO = 0.02541808
eigenvalues EBANDS = -569.90858336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28861389 eV
energy without entropy = -89.31403197 energy(sigma->0) = -89.29708659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1375030E-02 (-0.1035163E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0452910 magnetization
Broyden mixing:
rms(total) = 0.99462E-02 rms(broyden)= 0.99381E-02
rms(prec ) = 0.25231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
2.8063 2.4085 1.5184 1.1302 1.1302 0.9205 0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3069.80381227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61496697
PAW double counting = 5569.61873950 -5508.10326117
entropy T*S EENTRO = 0.02484662
eigenvalues EBANDS = -568.15454866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28998892 eV
energy without entropy = -89.31483554 energy(sigma->0) = -89.29827113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4612409E-02 (-0.2298041E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0464372 magnetization
Broyden mixing:
rms(total) = 0.79193E-02 rms(broyden)= 0.79145E-02
rms(prec ) = 0.15093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
3.2419 2.5176 1.8820 1.1080 1.1080 0.8751 0.8662 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3071.88031930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64020567
PAW double counting = 5558.79003548 -5497.26301595
entropy T*S EENTRO = 0.02476744
eigenvalues EBANDS = -566.11935476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29460133 eV
energy without entropy = -89.31936877 energy(sigma->0) = -89.30285715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3178470E-02 (-0.5003231E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0459271 magnetization
Broyden mixing:
rms(total) = 0.42650E-02 rms(broyden)= 0.42635E-02
rms(prec ) = 0.89316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6735
4.3141 2.5388 2.1129 1.1522 1.1522 1.0028 1.0028 0.9402 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3072.68364016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64579285
PAW double counting = 5557.83411810 -5496.30768762
entropy T*S EENTRO = 0.02487076
eigenvalues EBANDS = -565.32431382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29777980 eV
energy without entropy = -89.32265056 energy(sigma->0) = -89.30607006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2879016E-02 (-0.6670619E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0448755 magnetization
Broyden mixing:
rms(total) = 0.33370E-02 rms(broyden)= 0.33341E-02
rms(prec ) = 0.58444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
5.2846 2.6592 2.2491 1.2029 1.0842 1.0842 0.9713 0.9713 0.8935 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3073.29831312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65340395
PAW double counting = 5561.49928240 -5499.97466337
entropy T*S EENTRO = 0.02480793
eigenvalues EBANDS = -564.71825670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30065882 eV
energy without entropy = -89.32546675 energy(sigma->0) = -89.30892813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.1297085E-02 (-0.1150297E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0451230 magnetization
Broyden mixing:
rms(total) = 0.19550E-02 rms(broyden)= 0.19546E-02
rms(prec ) = 0.36842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7914
5.8983 2.6836 2.4612 1.5300 1.1804 1.1804 1.0571 1.0571 0.8747 0.8914
0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3073.35220499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64901419
PAW double counting = 5561.43003485 -5499.90537352
entropy T*S EENTRO = 0.02485012
eigenvalues EBANDS = -564.66135665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30195590 eV
energy without entropy = -89.32680602 energy(sigma->0) = -89.31023928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1623144E-02 (-0.2888165E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0455002 magnetization
Broyden mixing:
rms(total) = 0.19781E-02 rms(broyden)= 0.19765E-02
rms(prec ) = 0.27946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
6.7147 3.1915 2.3965 2.2141 1.0097 1.0097 1.1331 1.1331 0.9981 0.9119
0.9004 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3073.41009431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64504003
PAW double counting = 5562.06254458 -5500.53774624
entropy T*S EENTRO = 0.02482082
eigenvalues EBANDS = -564.60122401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30357905 eV
energy without entropy = -89.32839987 energy(sigma->0) = -89.31185265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.3823083E-03 (-0.3303903E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0454803 magnetization
Broyden mixing:
rms(total) = 0.11579E-02 rms(broyden)= 0.11578E-02
rms(prec ) = 0.16201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9109
7.1545 3.5454 2.5776 2.1924 1.1369 1.1369 1.2552 1.1369 1.1369 0.9150
0.9150 0.8693 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3073.36891009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64169412
PAW double counting = 5561.58206664 -5500.05712957
entropy T*S EENTRO = 0.02483274
eigenvalues EBANDS = -564.63959529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30396135 eV
energy without entropy = -89.32879410 energy(sigma->0) = -89.31223893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2214707E-03 (-0.7553736E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0453471 magnetization
Broyden mixing:
rms(total) = 0.88914E-03 rms(broyden)= 0.88773E-03
rms(prec ) = 0.11878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8637
7.1622 3.7477 2.6042 2.1503 1.5322 1.0804 1.0804 1.1292 1.1292 0.9427
0.9427 0.9085 0.8413 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3073.37231059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64221646
PAW double counting = 5562.08160893 -5500.55649011
entropy T*S EENTRO = 0.02482086
eigenvalues EBANDS = -564.63710846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30418283 eV
energy without entropy = -89.32900369 energy(sigma->0) = -89.31245645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7502969E-04 (-0.7824141E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0453009 magnetization
Broyden mixing:
rms(total) = 0.34798E-03 rms(broyden)= 0.34785E-03
rms(prec ) = 0.50352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
7.5290 4.0917 2.7156 2.4182 1.9328 1.1322 1.1322 1.1577 1.1577 1.1419
0.9010 0.9309 0.9309 0.8713 0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3073.37826915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64287915
PAW double counting = 5562.19641437 -5500.67147128
entropy T*S EENTRO = 0.02482759
eigenvalues EBANDS = -564.63171861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30425786 eV
energy without entropy = -89.32908544 energy(sigma->0) = -89.31253372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 467
total energy-change (2. order) :-0.6989770E-04 (-0.2194577E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0452920 magnetization
Broyden mixing:
rms(total) = 0.51441E-03 rms(broyden)= 0.51384E-03
rms(prec ) = 0.66790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
7.7417 4.5604 2.7029 2.5387 2.0498 1.5682 1.0346 1.0346 1.1043 1.1043
0.9721 0.9721 0.8886 0.8666 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3073.36432103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64245239
PAW double counting = 5561.91691313 -5500.39187954
entropy T*S EENTRO = 0.02483440
eigenvalues EBANDS = -564.64540719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30432775 eV
energy without entropy = -89.32916215 energy(sigma->0) = -89.31260589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1066581E-04 (-0.1763537E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0453128 magnetization
Broyden mixing:
rms(total) = 0.35168E-03 rms(broyden)= 0.35165E-03
rms(prec ) = 0.45696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9299
7.8519 4.8148 2.8152 2.6377 2.0490 1.5860 1.0619 1.0619 1.1319 1.1319
1.0792 1.0792 0.8899 0.9335 0.9335 0.8753 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3073.36059919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64223769
PAW double counting = 5561.89965961 -5500.37459150
entropy T*S EENTRO = 0.02483314
eigenvalues EBANDS = -564.64895826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30433842 eV
energy without entropy = -89.32917155 energy(sigma->0) = -89.31261613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.5692863E-05 (-0.4480956E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0453128 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.87792889
-Hartree energ DENC = -3073.36206629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64225377
PAW double counting = 5561.86501484 -5500.33994510
entropy T*S EENTRO = 0.02482887
eigenvalues EBANDS = -564.64751029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30434411 eV
energy without entropy = -89.32917298 energy(sigma->0) = -89.31262040
--------------------------------------------------------------------------------------------------------
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 -79.5051 2 -79.1525 3 -79.9251 4 -80.5147 5 -93.1471
6 -92.8652 7 -93.4654 8 -92.8313 9 -39.7249 10 -39.6948
11 -39.3071 12 -39.2105 13 -40.0138 14 -40.0218 15 -39.1744
16 -39.2743 17 -39.3354 18 -44.4124
E-fermi : -5.3672 XC(G=0): -2.6009 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9242 2.00000
2 -24.1159 2.00000
3 -23.5723 2.00000
4 -23.0053 2.00000
5 -14.2248 2.00000
6 -13.3737 2.00000
7 -12.9097 2.00000
8 -11.6898 2.00000
9 -10.6014 2.00000
10 -10.1627 2.00000
11 -9.5938 2.00000
12 -9.2398 2.00000
13 -9.1515 2.00000
14 -8.6313 2.00000
15 -8.5453 2.00000
16 -8.3141 2.00000
17 -8.0719 2.00000
18 -7.5868 2.00000
19 -7.2301 2.00000
20 -7.0770 2.00000
21 -6.7463 2.00000
22 -6.3357 2.00000
23 -6.1222 2.00000
24 -5.5717 2.05463
25 -5.5124 1.93714
26 -0.1419 -0.00000
27 -0.0764 -0.00000
28 0.2545 0.00000
29 0.6433 0.00000
30 0.9307 0.00000
31 1.2068 0.00000
32 1.2712 0.00000
33 1.4644 0.00000
34 1.5355 0.00000
35 1.6724 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9248 2.00000
2 -24.1163 2.00000
3 -23.5728 2.00000
4 -23.0057 2.00000
5 -14.2250 2.00000
6 -13.3740 2.00000
7 -12.9100 2.00000
8 -11.6906 2.00000
9 -10.6005 2.00000
10 -10.1636 2.00000
11 -9.5941 2.00000
12 -9.2409 2.00000
13 -9.1530 2.00000
14 -8.6304 2.00000
15 -8.5457 2.00000
16 -8.3150 2.00000
17 -8.0724 2.00000
18 -7.5873 2.00000
19 -7.2309 2.00000
20 -7.0785 2.00000
21 -6.7467 2.00000
22 -6.3375 2.00000
23 -6.1236 2.00000
24 -5.5724 2.05522
25 -5.5135 1.94075
26 -0.1697 -0.00000
27 0.0798 0.00000
28 0.3470 0.00000
29 0.6541 0.00000
30 0.7696 0.00000
31 1.0182 0.00000
32 1.2047 0.00000
33 1.3509 0.00000
34 1.5266 0.00000
35 1.7452 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.9248 2.00000
2 -24.1165 2.00000
3 -23.5728 2.00000
4 -23.0057 2.00000
5 -14.2240 2.00000
6 -13.3739 2.00000
7 -12.9132 2.00000
8 -11.6900 2.00000
9 -10.5955 2.00000
10 -10.1601 2.00000
11 -9.5983 2.00000
12 -9.2537 2.00000
13 -9.1508 2.00000
14 -8.6297 2.00000
15 -8.5465 2.00000
16 -8.3113 2.00000
17 -8.0738 2.00000
18 -7.5866 2.00000
19 -7.2257 2.00000
20 -7.0701 2.00000
21 -6.7434 2.00000
22 -6.3359 2.00000
23 -6.1294 2.00000
24 -5.5796 2.06086
25 -5.5137 1.94146
26 -0.0842 -0.00000
27 -0.0380 0.00000
28 0.2652 0.00000
29 0.6753 0.00000
30 0.8761 0.00000
31 1.0052 0.00000
32 1.2201 0.00000
33 1.3568 0.00000
34 1.6205 0.00000
35 1.7370 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9248 2.00000
2 -24.1164 2.00000
3 -23.5728 2.00000
4 -23.0057 2.00000
5 -14.2251 2.00000
6 -13.3740 2.00000
7 -12.9099 2.00000
8 -11.6905 2.00000
9 -10.6014 2.00000
10 -10.1632 2.00000
11 -9.5945 2.00000
12 -9.2404 2.00000
13 -9.1525 2.00000
14 -8.6318 2.00000
15 -8.5458 2.00000
16 -8.3139 2.00000
17 -8.0728 2.00000
18 -7.5880 2.00000
19 -7.2315 2.00000
20 -7.0758 2.00000
21 -6.7471 2.00000
22 -6.3369 2.00000
23 -6.1224 2.00000
24 -5.5727 2.05550
25 -5.5136 1.94102
26 -0.1606 -0.00000
27 0.0016 0.00000
28 0.3125 0.00000
29 0.6124 0.00000
30 0.7641 0.00000
31 1.2261 0.00000
32 1.3373 0.00000
33 1.4253 0.00000
34 1.4709 0.00000
35 1.7077 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.9248 2.00000
2 -24.1164 2.00000
3 -23.5727 2.00000
4 -23.0056 2.00000
5 -14.2239 2.00000
6 -13.3740 2.00000
7 -12.9132 2.00000
8 -11.6901 2.00000
9 -10.5942 2.00000
10 -10.1604 2.00000
11 -9.5979 2.00000
12 -9.2544 2.00000
13 -9.1518 2.00000
14 -8.6283 2.00000
15 -8.5464 2.00000
16 -8.3117 2.00000
17 -8.0736 2.00000
18 -7.5862 2.00000
19 -7.2254 2.00000
20 -7.0711 2.00000
21 -6.7433 2.00000
22 -6.3368 2.00000
23 -6.1305 2.00000
24 -5.5788 2.06026
25 -5.5149 1.94520
26 -0.1053 -0.00000
27 0.1115 0.00000
28 0.3413 0.00000
29 0.6118 0.00000
30 0.8727 0.00000
31 1.0091 0.00000
32 1.1460 0.00000
33 1.2781 0.00000
34 1.4352 0.00000
35 1.6587 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9247 2.00000
2 -24.1164 2.00000
3 -23.5727 2.00000
4 -23.0057 2.00000
5 -14.2240 2.00000
6 -13.3738 2.00000
7 -12.9132 2.00000
8 -11.6901 2.00000
9 -10.5951 2.00000
10 -10.1600 2.00000
11 -9.5985 2.00000
12 -9.2539 2.00000
13 -9.1512 2.00000
14 -8.6296 2.00000
15 -8.5466 2.00000
16 -8.3106 2.00000
17 -8.0740 2.00000
18 -7.5867 2.00000
19 -7.2261 2.00000
20 -7.0686 2.00000
21 -6.7436 2.00000
22 -6.3364 2.00000
23 -6.1292 2.00000
24 -5.5797 2.06091
25 -5.5144 1.94351
26 -0.1235 -0.00000
27 0.0025 0.00000
28 0.3386 0.00000
29 0.7056 0.00000
30 0.8770 0.00000
31 1.0091 0.00000
32 1.3156 0.00000
33 1.3618 0.00000
34 1.4848 0.00000
35 1.5750 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9248 2.00000
2 -24.1163 2.00000
3 -23.5728 2.00000
4 -23.0056 2.00000
5 -14.2250 2.00000
6 -13.3740 2.00000
7 -12.9100 2.00000
8 -11.6906 2.00000
9 -10.6001 2.00000
10 -10.1636 2.00000
11 -9.5942 2.00000
12 -9.2412 2.00000
13 -9.1534 2.00000
14 -8.6303 2.00000
15 -8.5456 2.00000
16 -8.3142 2.00000
17 -8.0728 2.00000
18 -7.5875 2.00000
19 -7.2313 2.00000
20 -7.0771 2.00000
21 -6.7470 2.00000
22 -6.3380 2.00000
23 -6.1232 2.00000
24 -5.5724 2.05525
25 -5.5140 1.94231
26 -0.1988 -0.00000
27 0.1185 0.00000
28 0.4451 0.00000
29 0.6287 0.00000
30 0.8568 0.00000
31 0.9908 0.00000
32 1.2355 0.00000
33 1.3664 0.00000
34 1.4597 0.00000
35 1.5601 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.9243 2.00000
2 -24.1160 2.00000
3 -23.5723 2.00000
4 -23.0052 2.00000
5 -14.2237 2.00000
6 -13.3737 2.00000
7 -12.9130 2.00000
8 -11.6898 2.00000
9 -10.5936 2.00000
10 -10.1600 2.00000
11 -9.5978 2.00000
12 -9.2544 2.00000
13 -9.1519 2.00000
14 -8.6277 2.00000
15 -8.5460 2.00000
16 -8.3105 2.00000
17 -8.0734 2.00000
18 -7.5858 2.00000
19 -7.2252 2.00000
20 -7.0692 2.00000
21 -6.7429 2.00000
22 -6.3369 2.00000
23 -6.1295 2.00000
24 -5.5784 2.05997
25 -5.5152 1.94600
26 -0.1472 -0.00000
27 0.1343 0.00000
28 0.3805 0.00000
29 0.6628 0.00000
30 0.9532 0.00000
31 1.0978 0.00000
32 1.1938 0.00000
33 1.3361 0.00000
34 1.4574 0.00000
35 1.5529 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
13.649 -16.722 -0.045 -0.024 0.015 0.057 0.030 -0.018
-16.722 20.516 0.057 0.031 -0.019 -0.072 -0.039 0.023
-0.045 0.057 -10.222 0.014 -0.044 12.622 -0.019 0.059
-0.024 0.031 0.014 -10.209 0.056 -0.019 12.604 -0.075
0.015 -0.019 -0.044 0.056 -10.304 0.059 -0.075 12.731
0.057 -0.072 12.622 -0.019 0.059 -15.504 0.025 -0.080
0.030 -0.039 -0.019 12.604 -0.075 0.025 -15.480 0.101
-0.018 0.023 0.059 -0.075 12.731 -0.080 0.101 -15.650
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.157 0.085 -0.054 0.064 0.034 -0.021
0.572 0.141 0.147 0.077 -0.046 0.029 0.015 -0.009
0.157 0.147 2.281 -0.026 0.082 0.294 -0.019 0.061
0.085 0.077 -0.026 2.286 -0.112 -0.019 0.281 -0.076
-0.054 -0.046 0.082 -0.112 2.450 0.061 -0.077 0.406
0.064 0.029 0.294 -0.019 0.061 0.043 -0.006 0.017
0.034 0.015 -0.019 0.281 -0.077 -0.006 0.040 -0.021
-0.021 -0.009 0.061 -0.076 0.406 0.017 -0.021 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 139.23758 1346.37751 -379.73926 -92.33301 -106.61535 -634.52742
Hartree 889.40609 1697.92256 486.03903 -52.24687 -75.06261 -447.08984
E(xc) -204.26366 -203.20126 -204.57113 -0.02386 -0.16727 -0.57037
Local -1617.68279 -3582.66561 -703.18842 138.14107 177.19739 1065.85494
n-local 14.16382 16.06095 14.56056 -2.48275 1.19284 2.71008
augment 8.12571 5.58670 8.35528 0.77475 0.06316 0.32974
Kinetic 761.72309 707.56401 768.77412 9.17455 3.12496 12.15285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7570951 -4.8220730 -2.2367621 1.0038781 -0.2668760 -1.1400238
in kB -2.8151779 -7.7258161 -3.5836896 1.6083907 -0.4275827 -1.8265202
external PRESSURE = -4.7082279 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
-----------------------------------------------------------------------------------------------
-.553E+02 0.196E+03 0.744E+02 0.613E+02 -.215E+03 -.843E+02 -.578E+01 0.185E+02 0.976E+01 0.244E-04 -.303E-03 -.123E-03
-.106E+03 -.451E+02 0.935E+02 0.101E+03 0.464E+02 -.943E+02 0.533E+01 -.156E+01 0.702E+00 0.150E-03 0.207E-03 -.203E-03
0.680E+02 0.706E+02 -.183E+03 -.617E+02 -.781E+02 0.198E+03 -.635E+01 0.749E+01 -.155E+02 -.199E-03 -.836E-04 0.864E-04
0.115E+03 -.102E+03 0.585E+02 -.105E+03 0.802E+02 -.801E+02 -.107E+02 0.219E+02 0.217E+02 -.207E-04 0.253E-03 0.279E-03
0.116E+03 0.150E+03 -.109E+02 -.117E+03 -.152E+03 0.102E+02 0.135E+01 0.263E+01 0.901E+00 -.496E-03 -.813E-04 0.250E-03
-.171E+03 0.627E+02 0.511E+02 0.175E+03 -.638E+02 -.513E+02 -.414E+01 0.118E+01 0.246E+00 0.304E-03 0.819E-03 -.320E-03
0.935E+02 -.799E+02 -.149E+03 -.955E+02 0.813E+02 0.152E+03 0.192E+01 -.125E+01 -.307E+01 -.762E-04 -.284E-03 0.417E-03
-.499E+02 -.146E+03 0.585E+02 0.569E+02 0.153E+03 -.616E+02 -.690E+01 -.690E+01 0.278E+01 0.285E-03 -.410E-03 -.739E-04
0.936E+01 0.419E+02 -.294E+02 -.935E+01 -.445E+02 0.314E+02 -.177E-01 0.253E+01 -.197E+01 -.214E-04 -.425E-04 -.861E-05
0.445E+02 0.178E+02 0.279E+02 -.469E+02 -.178E+02 -.299E+02 0.246E+01 0.512E-01 0.198E+01 -.330E-04 -.278E-04 -.242E-04
-.305E+02 0.200E+02 0.417E+02 0.317E+02 -.210E+02 -.444E+02 -.122E+01 0.121E+01 0.263E+01 0.648E-04 -.433E-04 -.685E-04
-.461E+02 0.903E+01 -.264E+02 0.481E+02 -.913E+01 0.286E+02 -.217E+01 0.124E+00 -.220E+01 0.579E-04 0.207E-05 -.165E-04
0.498E+02 -.110E+02 -.202E+02 -.531E+02 0.113E+02 0.208E+02 0.319E+01 -.316E+00 -.423E+00 -.341E-04 -.294E-04 0.522E-04
-.134E+02 -.248E+02 -.476E+02 0.151E+02 0.262E+02 0.500E+02 -.180E+01 -.140E+01 -.229E+01 0.310E-06 0.197E-04 0.486E-04
0.637E+01 -.444E+02 0.884E+01 -.767E+01 0.464E+02 -.864E+01 0.130E+01 -.220E+01 -.260E+00 0.687E-04 0.898E-04 -.316E-04
-.769E+01 -.199E+02 0.468E+02 0.804E+01 0.203E+02 -.497E+02 -.857E-01 -.375E+00 0.298E+01 0.461E-04 0.228E-04 -.245E-05
-.385E+02 -.285E+02 -.194E+02 0.412E+02 0.297E+02 0.215E+02 -.228E+01 -.925E+00 -.200E+01 -.432E-04 0.657E-06 -.559E-04
0.402E+02 -.989E+02 0.764E+01 -.421E+02 0.106E+03 -.835E+01 0.175E+01 -.776E+01 0.763E+00 -.389E-04 0.374E-03 0.697E-06
-----------------------------------------------------------------------------------------------
0.242E+02 -.329E+02 -.168E+02 0.000E+00 0.853E-13 -.213E-13 -.242E+02 0.330E+02 0.168E+02 0.388E-04 0.482E-03 0.206E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70850 2.28126 4.87484 0.211171 0.125374 -0.140799
5.36952 4.86646 4.39409 -0.177948 -0.204571 -0.117126
3.19631 3.58998 6.64845 -0.026412 -0.016120 0.004325
3.15754 5.94153 5.32016 -0.187538 -0.002287 0.078707
3.30629 2.23831 5.69849 -0.093447 0.132345 0.141566
5.93550 3.33578 4.49988 0.042496 0.068231 0.100837
2.80678 5.15957 6.77499 -0.054780 0.057418 -0.045195
5.14105 6.52833 4.29934 0.098886 -0.181335 -0.303820
3.30546 1.06620 6.60792 -0.010793 -0.046256 0.009647
2.14448 2.21511 4.76514 0.037206 -0.022148 -0.015671
6.51103 2.78902 3.23575 -0.099209 0.264365 -0.046411
6.97911 3.27548 5.57151 -0.139574 0.019451 -0.012973
1.34996 5.31667 6.97915 -0.156513 0.032610 0.146314
3.62552 5.80305 7.83112 -0.005170 -0.066445 0.128197
4.21099 7.74310 4.53094 -0.004452 -0.179808 -0.064483
5.21299 6.71433 2.81052 0.267782 0.017635 0.074369
6.21399 6.96681 5.21006 0.398346 0.232677 0.010469
2.92582 6.89419 5.25822 -0.100053 -0.231134 0.052049
-----------------------------------------------------------------------------------
total drift: 0.004159 0.046070 0.003056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3043441114 eV
energy without entropy= -89.3291729833 energy(sigma->0) = -89.31262040
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.214
2 1.230 2.977 0.004 4.211
3 1.234 2.980 0.005 4.219
4 1.251 2.941 0.010 4.202
5 0.673 0.959 0.308 1.940
6 0.666 0.944 0.304 1.913
7 0.677 0.963 0.295 1.935
8 0.669 0.912 0.214 1.795
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.154 0.001 0.000 0.154
18 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 9.15 15.66 1.14 25.96
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): 161.315
User time (sec): 160.443
System time (sec): 0.872
Elapsed time (sec): 161.524
Maximum memory used (kb): 892720.
Average memory used (kb): N/A
Minor page faults: 171699
Major page faults: 0
Voluntary context switches: 4176