./iterations/neb0_image05_iter136_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 02:49:38
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 0.472 0.229 0.485- 5 1.64 6 1.65
2 0.537 0.487 0.447- 6 1.63 8 1.66
3 0.316 0.360 0.661- 7 1.63 5 1.64
4 0.302 0.590 0.528- 18 0.98 7 1.67
5 0.331 0.224 0.570- 10 1.47 9 1.48 3 1.64 1 1.64
6 0.594 0.335 0.451- 12 1.48 11 1.50 2 1.63 1 1.65
7 0.277 0.517 0.676- 13 1.49 14 1.50 3 1.63 4 1.67
8 0.519 0.651 0.430- 16 1.48 17 1.49 15 1.56 2 1.66
9 0.331 0.108 0.661- 5 1.48
10 0.218 0.218 0.475- 5 1.47
11 0.651 0.286 0.322- 6 1.50
12 0.697 0.327 0.557- 6 1.48
13 0.132 0.532 0.705- 7 1.49
14 0.366 0.583 0.777- 7 1.50
15 0.426 0.773 0.464- 8 1.56
16 0.521 0.667 0.283- 8 1.48
17 0.633 0.699 0.514- 8 1.49
18 0.287 0.687 0.522- 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)
0.471647210 0.229132220 0.485394740
0.536965780 0.487020220 0.446874480
0.316301890 0.359606080 0.661249470
0.301629790 0.589848290 0.528412550
0.330614370 0.224031860 0.569743710
0.593921260 0.334853270 0.451426490
0.276948850 0.516598760 0.676369250
0.519098950 0.651480930 0.430233870
0.330703610 0.107592360 0.661394940
0.218129110 0.218308080 0.474603200
0.651205920 0.286397420 0.321796590
0.697402330 0.326775220 0.557458750
0.131532780 0.532382320 0.705238800
0.366377750 0.583230810 0.776818160
0.426344070 0.772501520 0.463900830
0.521029660 0.666925910 0.283325760
0.633100040 0.699126700 0.514334940
0.287132680 0.686705950 0.522481500
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)
0.47164721 0.22913222 0.48539474
0.53696578 0.48702022 0.44687448
0.31630189 0.35960608 0.66124947
0.30162979 0.58984829 0.52841255
0.33061437 0.22403186 0.56974371
0.59392126 0.33485327 0.45142649
0.27694885 0.51659876 0.67636925
0.51909895 0.65148093 0.43023387
0.33070361 0.10759236 0.66139494
0.21812911 0.21830808 0.47460320
0.65120592 0.28639742 0.32179659
0.69740233 0.32677522 0.55745875
0.13153278 0.53238232 0.70523880
0.36637775 0.58323081 0.77681816
0.42634407 0.77250152 0.46390083
0.52102966 0.66692591 0.28332576
0.63310004 0.69912670 0.51433494
0.28713268 0.68670595 0.52248150
position of ions in cartesian coordinates (Angst):
4.71647210 2.29132220 4.85394740
5.36965780 4.87020220 4.46874480
3.16301890 3.59606080 6.61249470
3.01629790 5.89848290 5.28412550
3.30614370 2.24031860 5.69743710
5.93921260 3.34853270 4.51426490
2.76948850 5.16598760 6.76369250
5.19098950 6.51480930 4.30233870
3.30703610 1.07592360 6.61394940
2.18129110 2.18308080 4.74603200
6.51205920 2.86397420 3.21796590
6.97402330 3.26775220 5.57458750
1.31532780 5.32382320 7.05238800
3.66377750 5.83230810 7.76818160
4.26344070 7.72501520 4.63900830
5.21029660 6.66925910 2.83325760
6.33100040 6.99126700 5.14334940
2.87132680 6.86705950 5.22481500
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4060 (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 : 640
total energy-change (2. order) : 0.3689191E+03 (-0.1434130E+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 = 1100.44805714
-Hartree energ DENC = -2893.45172547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33663211
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01743836
eigenvalues EBANDS = -271.12120682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.91913660 eV
energy without entropy = 368.93657495 energy(sigma->0) = 368.92494938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3651100E+03 (-0.3522110E+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 = 1100.44805714
-Hartree energ DENC = -2893.45172547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33663211
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00792281
eigenvalues EBANDS = -636.25655654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.80914805 eV
energy without entropy = 3.80122523 energy(sigma->0) = 3.80650711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9811471E+02 (-0.9771301E+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 = 1100.44805714
-Hartree energ DENC = -2893.45172547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33663211
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01205989
eigenvalues EBANDS = -734.37540411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.30556244 eV
energy without entropy = -94.31762233 energy(sigma->0) = -94.30958241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4844569E+01 (-0.4830711E+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 = 1100.44805714
-Hartree energ DENC = -2893.45172547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33663211
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162323
eigenvalues EBANDS = -739.21953645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.15013144 eV
energy without entropy = -99.16175467 energy(sigma->0) = -99.15400585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1016742E+00 (-0.1016277E+00)
number of electron 50.0000059 magnetization
augmentation part 2.6734821 magnetization
Broyden mixing:
rms(total) = 0.22146E+01 rms(broyden)= 0.22135E+01
rms(prec ) = 0.27214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -2893.45172547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33663211
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161956
eigenvalues EBANDS = -739.32120694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.25180561 eV
energy without entropy = -99.26342516 energy(sigma->0) = -99.25567879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8514936E+01 (-0.2966332E+01)
number of electron 50.0000046 magnetization
augmentation part 2.1213805 magnetization
Broyden mixing:
rms(total) = 0.11511E+01 rms(broyden)= 0.11508E+01
rms(prec ) = 0.12880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
1.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -2994.60618562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94601169
PAW double counting = 3088.62377371 -3027.00118447
entropy T*S EENTRO = 0.02345905
eigenvalues EBANDS = -634.80595225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73686956 eV
energy without entropy = -90.76032861 energy(sigma->0) = -90.74468924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8599359E+00 (-0.1751699E+00)
number of electron 50.0000046 magnetization
augmentation part 2.0317317 magnetization
Broyden mixing:
rms(total) = 0.47365E+00 rms(broyden)= 0.47358E+00
rms(prec ) = 0.58212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
1.1313 1.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3021.14412253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04104693
PAW double counting = 4697.63503750 -4636.13451820
entropy T*S EENTRO = 0.02467394
eigenvalues EBANDS = -609.38225961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87693363 eV
energy without entropy = -89.90160757 energy(sigma->0) = -89.88515828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3842879E+00 (-0.5677981E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0528183 magnetization
Broyden mixing:
rms(total) = 0.16758E+00 rms(broyden)= 0.16757E+00
rms(prec ) = 0.23120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
2.1771 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3036.11273291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24857182
PAW double counting = 5374.73672953 -5313.23555029
entropy T*S EENTRO = 0.02403681
eigenvalues EBANDS = -595.23690899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.49264569 eV
energy without entropy = -89.51668250 energy(sigma->0) = -89.50065796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8984702E-01 (-0.1463965E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0552792 magnetization
Broyden mixing:
rms(total) = 0.44486E-01 rms(broyden)= 0.44457E-01
rms(prec ) = 0.90441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
2.3253 1.1148 1.1148 1.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3052.06756501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23952275
PAW double counting = 5662.81824464 -5601.36760471
entropy T*S EENTRO = 0.02345360
eigenvalues EBANDS = -580.13205829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40279867 eV
energy without entropy = -89.42625227 energy(sigma->0) = -89.41061653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.9072110E-02 (-0.2780820E-02)
number of electron 50.0000047 magnetization
augmentation part 2.0484040 magnetization
Broyden mixing:
rms(total) = 0.28105E-01 rms(broyden)= 0.28094E-01
rms(prec ) = 0.58482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
2.2463 2.2463 1.1062 1.1062 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3059.34047002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53332092
PAW double counting = 5694.69199075 -5633.24945353
entropy T*S EENTRO = 0.02381418
eigenvalues EBANDS = -573.13613719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39372656 eV
energy without entropy = -89.41754073 energy(sigma->0) = -89.40166462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2121302E-02 (-0.6803150E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0481099 magnetization
Broyden mixing:
rms(total) = 0.15692E-01 rms(broyden)= 0.15682E-01
rms(prec ) = 0.37007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.4114 2.4114 1.1070 1.1070 0.8732 0.8732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3062.78881782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58961621
PAW double counting = 5660.55250575 -5599.08506568
entropy T*S EENTRO = 0.02349854
eigenvalues EBANDS = -569.77079320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39584786 eV
energy without entropy = -89.41934640 energy(sigma->0) = -89.40368071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2083580E-02 (-0.2004259E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0498737 magnetization
Broyden mixing:
rms(total) = 0.10603E-01 rms(broyden)= 0.10595E-01
rms(prec ) = 0.26527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.7291 2.3291 1.1770 1.1770 1.2247 1.0057 0.6529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3064.52199816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61742706
PAW double counting = 5645.29906141 -5583.81935138
entropy T*S EENTRO = 0.02375827
eigenvalues EBANDS = -568.08003697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39793144 eV
energy without entropy = -89.42168971 energy(sigma->0) = -89.40585086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3406204E-02 (-0.1945162E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0500959 magnetization
Broyden mixing:
rms(total) = 0.84750E-02 rms(broyden)= 0.84671E-02
rms(prec ) = 0.17254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
3.1892 2.6019 1.5758 1.0758 1.0758 1.0409 1.0409 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3066.52097824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65521651
PAW double counting = 5640.02317945 -5578.53572382
entropy T*S EENTRO = 0.02351252
eigenvalues EBANDS = -566.12975240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40133764 eV
energy without entropy = -89.42485016 energy(sigma->0) = -89.40917515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3337658E-02 (-0.6097552E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0507824 magnetization
Broyden mixing:
rms(total) = 0.58468E-02 rms(broyden)= 0.58463E-02
rms(prec ) = 0.10636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
4.3468 2.5565 2.1557 1.1618 1.1618 1.0564 1.0564 0.9256 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3067.48359751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64805555
PAW double counting = 5629.93803972 -5568.44529896
entropy T*S EENTRO = 0.02353696
eigenvalues EBANDS = -565.16861940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40467530 eV
energy without entropy = -89.42821226 energy(sigma->0) = -89.41252095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3064341E-02 (-0.1076676E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0489751 magnetization
Broyden mixing:
rms(total) = 0.41949E-02 rms(broyden)= 0.41914E-02
rms(prec ) = 0.67173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
5.0880 2.5954 2.2617 1.0882 1.0882 1.1337 1.1337 1.0936 0.8911 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3068.47404915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67434751
PAW double counting = 5641.35405544 -5579.86637723
entropy T*S EENTRO = 0.02356699
eigenvalues EBANDS = -564.20249154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40773964 eV
energy without entropy = -89.43130663 energy(sigma->0) = -89.41559530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.1551340E-02 (-0.2672871E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0492111 magnetization
Broyden mixing:
rms(total) = 0.21826E-02 rms(broyden)= 0.21810E-02
rms(prec ) = 0.38506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
5.7655 2.6264 2.6264 1.5487 1.1125 1.1125 1.0318 1.0318 1.0018 1.0018
0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3068.50135363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66715464
PAW double counting = 5640.17117006 -5578.68265777
entropy T*S EENTRO = 0.02357972
eigenvalues EBANDS = -564.17039234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40929098 eV
energy without entropy = -89.43287070 energy(sigma->0) = -89.41715089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1441980E-02 (-0.2066336E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0495291 magnetization
Broyden mixing:
rms(total) = 0.18512E-02 rms(broyden)= 0.18504E-02
rms(prec ) = 0.26326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
6.7840 3.1351 2.4037 2.1451 1.0269 1.0269 1.1237 1.1237 0.9995 0.9995
0.9317 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3068.55595248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66383232
PAW double counting = 5640.78589100 -5579.29740505
entropy T*S EENTRO = 0.02356950
eigenvalues EBANDS = -564.11387658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41073296 eV
energy without entropy = -89.43430246 energy(sigma->0) = -89.41858946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4083614E-03 (-0.5509633E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0497629 magnetization
Broyden mixing:
rms(total) = 0.97988E-03 rms(broyden)= 0.97932E-03
rms(prec ) = 0.14790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8312
6.9559 3.1840 2.4907 2.1853 1.0316 1.0316 1.1249 1.1249 1.1087 1.1087
0.9259 0.9138 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3068.47594383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65791948
PAW double counting = 5638.73220668 -5577.24313935
entropy T*S EENTRO = 0.02357069
eigenvalues EBANDS = -564.18896335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41114132 eV
energy without entropy = -89.43471202 energy(sigma->0) = -89.41899822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.2786048E-03 (-0.4495338E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0494828 magnetization
Broyden mixing:
rms(total) = 0.60255E-03 rms(broyden)= 0.60169E-03
rms(prec ) = 0.88380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8802
7.2310 3.8488 2.5819 2.2591 1.6230 1.0423 1.0423 1.0965 1.0965 1.0670
1.0670 0.6202 0.9147 0.8327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3068.49294603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65936079
PAW double counting = 5639.61614316 -5578.12738121
entropy T*S EENTRO = 0.02357096
eigenvalues EBANDS = -564.17337595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41141993 eV
energy without entropy = -89.43499089 energy(sigma->0) = -89.41927692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1037446E-03 (-0.7760806E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0495002 magnetization
Broyden mixing:
rms(total) = 0.51458E-03 rms(broyden)= 0.51448E-03
rms(prec ) = 0.69127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8955
7.5009 4.2250 2.6554 2.3981 1.8945 1.1069 1.1069 0.6205 0.9822 0.9822
0.9079 1.0488 1.0488 0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3068.47992720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65869441
PAW double counting = 5639.46030905 -5577.97131243
entropy T*S EENTRO = 0.02356781
eigenvalues EBANDS = -564.18606366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41152367 eV
energy without entropy = -89.43509149 energy(sigma->0) = -89.41937961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4676950E-04 (-0.6302352E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0495328 magnetization
Broyden mixing:
rms(total) = 0.25711E-03 rms(broyden)= 0.25699E-03
rms(prec ) = 0.34953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9572
7.7512 4.6438 2.6719 2.6719 1.8088 1.8088 1.0518 1.0518 1.1024 1.1024
1.1224 1.1224 0.6204 0.9351 0.9351 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3068.47318287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65864048
PAW double counting = 5639.30303056 -5577.81402242
entropy T*S EENTRO = 0.02356767
eigenvalues EBANDS = -564.19281220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41157044 eV
energy without entropy = -89.43513811 energy(sigma->0) = -89.41942633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.2656274E-04 (-0.6711082E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0495244 magnetization
Broyden mixing:
rms(total) = 0.28936E-03 rms(broyden)= 0.28911E-03
rms(prec ) = 0.36678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9190
7.8585 4.7219 2.8682 2.6531 2.0906 1.7971 1.0103 1.0103 1.0780 1.0780
1.0957 1.0957 0.9754 0.9754 0.9058 0.6204 0.7881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3068.47595069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65877390
PAW double counting = 5639.08430412 -5577.59541914
entropy T*S EENTRO = 0.02357005
eigenvalues EBANDS = -564.19008360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41159701 eV
energy without entropy = -89.43516706 energy(sigma->0) = -89.41945369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2373782E-05 (-0.1469237E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0495244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.44805714
-Hartree energ DENC = -3068.47277283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65858216
PAW double counting = 5639.07064939 -5577.58168915
entropy T*S EENTRO = 0.02357011
eigenvalues EBANDS = -564.19314740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41159938 eV
energy without entropy = -89.43516949 energy(sigma->0) = -89.41945608
--------------------------------------------------------------------------------------------------------
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 -79.4774 2 -79.3880 3 -79.8980 4 -80.2020 5 -93.1202
6 -92.8976 7 -93.3581 8 -92.8655 9 -39.7382 10 -39.6981
11 -39.3642 12 -39.3536 13 -39.8489 14 -39.8803 15 -39.2732
16 -39.4474 17 -39.3077 18 -44.2197
E-fermi : -5.4961 XC(G=0): -2.6048 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6946 2.00000
2 -24.0618 2.00000
3 -23.6451 2.00000
4 -23.1699 2.00000
5 -14.1831 2.00000
6 -13.4478 2.00000
7 -12.8091 2.00000
8 -11.5826 2.00000
9 -10.5731 2.00000
10 -10.0698 2.00000
11 -9.5805 2.00000
12 -9.2459 2.00000
13 -9.0898 2.00000
14 -8.6963 2.00000
15 -8.5361 2.00000
16 -8.2600 2.00000
17 -7.9625 2.00000
18 -7.5805 2.00000
19 -7.2009 2.00000
20 -7.1429 2.00000
21 -6.8081 2.00000
22 -6.2711 2.00000
23 -6.1446 2.00005
24 -5.6799 2.02917
25 -5.6484 1.95908
26 -0.2178 -0.00000
27 -0.0429 0.00000
28 0.3112 0.00000
29 0.6240 0.00000
30 0.9769 0.00000
31 1.1984 0.00000
32 1.2625 0.00000
33 1.5032 0.00000
34 1.5275 0.00000
35 1.6592 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6953 2.00000
2 -24.0622 2.00000
3 -23.6456 2.00000
4 -23.1704 2.00000
5 -14.1833 2.00000
6 -13.4481 2.00000
7 -12.8095 2.00000
8 -11.5834 2.00000
9 -10.5720 2.00000
10 -10.0709 2.00000
11 -9.5804 2.00000
12 -9.2484 2.00000
13 -9.0903 2.00000
14 -8.6954 2.00000
15 -8.5369 2.00000
16 -8.2604 2.00000
17 -7.9630 2.00000
18 -7.5810 2.00000
19 -7.2022 2.00000
20 -7.1442 2.00000
21 -6.8084 2.00000
22 -6.2728 2.00000
23 -6.1458 2.00004
24 -5.6831 2.03409
25 -5.6471 1.95535
26 -0.2250 -0.00000
27 0.1024 0.00000
28 0.4034 0.00000
29 0.6564 0.00000
30 0.7785 0.00000
31 1.0231 0.00000
32 1.2054 0.00000
33 1.3361 0.00000
34 1.5310 0.00000
35 1.7442 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6952 2.00000
2 -24.0623 2.00000
3 -23.6456 2.00000
4 -23.1703 2.00000
5 -14.1822 2.00000
6 -13.4479 2.00000
7 -12.8130 2.00000
8 -11.5829 2.00000
9 -10.5651 2.00000
10 -10.0700 2.00000
11 -9.5864 2.00000
12 -9.2552 2.00000
13 -9.0892 2.00000
14 -8.6967 2.00000
15 -8.5350 2.00000
16 -8.2589 2.00000
17 -7.9654 2.00000
18 -7.5801 2.00000
19 -7.2029 2.00000
20 -7.1289 2.00000
21 -6.8061 2.00000
22 -6.2714 2.00000
23 -6.1544 2.00003
24 -5.6721 2.01551
25 -5.6614 1.99306
26 -0.1663 0.00000
27 0.0076 0.00000
28 0.3025 0.00000
29 0.6573 0.00000
30 0.9052 0.00000
31 0.9826 0.00000
32 1.2093 0.00000
33 1.3787 0.00000
34 1.6427 0.00000
35 1.7698 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6952 2.00000
2 -24.0623 2.00000
3 -23.6456 2.00000
4 -23.1704 2.00000
5 -14.1833 2.00000
6 -13.4481 2.00000
7 -12.8094 2.00000
8 -11.5833 2.00000
9 -10.5730 2.00000
10 -10.0705 2.00000
11 -9.5811 2.00000
12 -9.2463 2.00000
13 -9.0908 2.00000
14 -8.6966 2.00000
15 -8.5366 2.00000
16 -8.2601 2.00000
17 -7.9635 2.00000
18 -7.5815 2.00000
19 -7.2021 2.00000
20 -7.1423 2.00000
21 -6.8087 2.00000
22 -6.2724 2.00000
23 -6.1444 2.00005
24 -5.6814 2.03149
25 -5.6494 1.96189
26 -0.2167 -0.00000
27 0.0105 0.00000
28 0.3826 0.00000
29 0.6259 0.00000
30 0.7376 0.00000
31 1.2813 0.00000
32 1.3289 0.00000
33 1.4498 0.00000
34 1.4691 0.00000
35 1.6570 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6952 2.00000
2 -24.0623 2.00000
3 -23.6456 2.00000
4 -23.1703 2.00000
5 -14.1822 2.00000
6 -13.4479 2.00000
7 -12.8131 2.00000
8 -11.5831 2.00000
9 -10.5637 2.00000
10 -10.0705 2.00000
11 -9.5858 2.00000
12 -9.2574 2.00000
13 -9.0891 2.00000
14 -8.6953 2.00000
15 -8.5353 2.00000
16 -8.2586 2.00000
17 -7.9653 2.00000
18 -7.5798 2.00000
19 -7.2030 2.00000
20 -7.1296 2.00000
21 -6.8059 2.00000
22 -6.2720 2.00000
23 -6.1551 2.00003
24 -5.6739 2.01890
25 -5.6602 1.99032
26 -0.1742 -0.00000
27 0.1605 0.00000
28 0.3915 0.00000
29 0.5850 0.00000
30 0.8585 0.00000
31 1.0207 0.00000
32 1.1520 0.00000
33 1.2773 0.00000
34 1.4225 0.00000
35 1.6514 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6952 2.00000
2 -24.0623 2.00000
3 -23.6455 2.00000
4 -23.1704 2.00000
5 -14.1822 2.00000
6 -13.4478 2.00000
7 -12.8130 2.00000
8 -11.5830 2.00000
9 -10.5647 2.00000
10 -10.0701 2.00000
11 -9.5865 2.00000
12 -9.2552 2.00000
13 -9.0897 2.00000
14 -8.6964 2.00000
15 -8.5352 2.00000
16 -8.2586 2.00000
17 -7.9657 2.00000
18 -7.5802 2.00000
19 -7.2028 2.00000
20 -7.1279 2.00000
21 -6.8061 2.00000
22 -6.2719 2.00000
23 -6.1537 2.00003
24 -5.6722 2.01586
25 -5.6622 1.99496
26 -0.1827 -0.00000
27 0.0331 0.00000
28 0.3738 0.00000
29 0.6943 0.00000
30 0.8643 0.00000
31 1.0009 0.00000
32 1.3230 0.00000
33 1.3855 0.00000
34 1.4700 0.00000
35 1.6293 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6952 2.00000
2 -24.0622 2.00000
3 -23.6456 2.00000
4 -23.1703 2.00000
5 -14.1833 2.00000
6 -13.4481 2.00000
7 -12.8095 2.00000
8 -11.5833 2.00000
9 -10.5717 2.00000
10 -10.0710 2.00000
11 -9.5805 2.00000
12 -9.2484 2.00000
13 -9.0907 2.00000
14 -8.6951 2.00000
15 -8.5369 2.00000
16 -8.2598 2.00000
17 -7.9634 2.00000
18 -7.5811 2.00000
19 -7.2021 2.00000
20 -7.1433 2.00000
21 -6.8086 2.00000
22 -6.2731 2.00000
23 -6.1451 2.00004
24 -5.6837 2.03494
25 -5.6473 1.95588
26 -0.2419 -0.00000
27 0.1270 0.00000
28 0.5211 0.00000
29 0.6363 0.00000
30 0.8494 0.00000
31 0.9832 0.00000
32 1.2485 0.00000
33 1.3508 0.00000
34 1.4084 0.00000
35 1.5763 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6947 2.00000
2 -24.0619 2.00000
3 -23.6452 2.00000
4 -23.1700 2.00000
5 -14.1820 2.00000
6 -13.4477 2.00000
7 -12.8128 2.00000
8 -11.5827 2.00000
9 -10.5631 2.00000
10 -10.0703 2.00000
11 -9.5857 2.00000
12 -9.2571 2.00000
13 -9.0892 2.00000
14 -8.6945 2.00000
15 -8.5349 2.00000
16 -8.2578 2.00000
17 -7.9652 2.00000
18 -7.5793 2.00000
19 -7.2023 2.00000
20 -7.1282 2.00000
21 -6.8053 2.00000
22 -6.2721 2.00000
23 -6.1538 2.00003
24 -5.6736 2.01834
25 -5.6604 1.99084
26 -0.2003 -0.00000
27 0.1727 0.00000
28 0.4261 0.00000
29 0.6370 0.00000
30 0.9496 0.00000
31 1.0983 0.00000
32 1.1608 0.00000
33 1.3497 0.00000
34 1.4481 0.00000
35 1.5306 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
13.645 -16.717 -0.046 -0.025 0.011 0.057 0.032 -0.013
-16.717 20.509 0.058 0.032 -0.014 -0.073 -0.041 0.017
-0.046 0.058 -10.218 0.013 -0.046 12.617 -0.017 0.062
-0.025 0.032 0.013 -10.204 0.055 -0.017 12.598 -0.074
0.011 -0.014 -0.046 0.055 -10.297 0.062 -0.074 12.721
0.057 -0.073 12.617 -0.017 0.062 -15.497 0.023 -0.083
0.032 -0.041 -0.017 12.598 -0.074 0.023 -15.471 0.099
-0.013 0.017 0.062 -0.074 12.721 -0.083 0.099 -15.637
total augmentation occupancy for first ion, spin component: 1
3.001 0.568 0.161 0.084 -0.037 0.065 0.034 -0.015
0.568 0.139 0.149 0.082 -0.035 0.030 0.016 -0.007
0.161 0.149 2.284 -0.028 0.086 0.295 -0.018 0.063
0.084 0.082 -0.028 2.278 -0.104 -0.018 0.279 -0.075
-0.037 -0.035 0.086 -0.104 2.443 0.062 -0.075 0.403
0.065 0.030 0.295 -0.018 0.062 0.043 -0.005 0.018
0.034 0.016 -0.018 0.279 -0.075 -0.005 0.040 -0.021
-0.015 -0.007 0.063 -0.075 0.403 0.018 -0.021 0.074
------------------------ 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 176.26447 1334.68610 -410.50464 -87.77932 -104.29689 -607.40196
Hartree 934.39095 1678.66715 455.42440 -51.62626 -75.55670 -431.27402
E(xc) -204.31798 -203.26859 -204.66753 -0.00812 -0.11868 -0.51913
Local -1702.58866 -3549.50703 -641.27315 134.04384 176.10314 1024.29773
n-local 13.85462 16.62641 15.24472 -2.13014 1.00019 2.59136
augment 8.28876 5.51874 8.29192 0.64554 0.00598 0.29050
Kinetic 764.53942 705.75830 768.21733 7.93651 1.84783 11.20639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0353641 -3.9858676 -1.7338990 1.0820537 -1.0151184 -0.8091351
in kB -3.2610142 -6.3860667 -2.7780137 1.7336418 -1.6263997 -1.2963779
external PRESSURE = -4.1416982 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
-----------------------------------------------------------------------------------------------
-.537E+02 0.198E+03 0.767E+02 0.581E+02 -.217E+03 -.870E+02 -.450E+01 0.186E+02 0.105E+02 -.258E-04 -.178E-02 -.508E-03
-.104E+03 -.512E+02 0.770E+02 0.975E+02 0.517E+02 -.756E+02 0.629E+01 -.312E+00 -.147E+01 0.264E-03 0.102E-02 -.384E-03
0.704E+02 0.706E+02 -.181E+03 -.649E+02 -.767E+02 0.195E+03 -.556E+01 0.626E+01 -.144E+02 -.345E-03 0.105E-03 0.488E-03
0.124E+03 -.101E+03 0.770E+02 -.117E+03 0.781E+02 -.101E+03 -.767E+01 0.234E+02 0.239E+02 0.786E-04 0.140E-02 0.617E-03
0.108E+03 0.154E+03 -.119E+02 -.111E+03 -.156E+03 0.111E+02 0.263E+01 0.234E+01 0.686E+00 0.855E-03 -.359E-03 -.559E-03
-.173E+03 0.633E+02 0.527E+02 0.177E+03 -.644E+02 -.526E+02 -.377E+01 0.853E+00 -.188E+00 -.482E-03 -.178E-02 0.591E-04
0.894E+02 -.801E+02 -.157E+03 -.911E+02 0.821E+02 0.159E+03 0.157E+01 -.185E+01 -.172E+01 -.188E-03 0.237E-04 0.709E-03
-.476E+02 -.149E+03 0.550E+02 0.541E+02 0.155E+03 -.588E+02 -.624E+01 -.554E+01 0.395E+01 -.874E-04 0.199E-02 -.149E-03
0.894E+01 0.419E+02 -.297E+02 -.888E+01 -.444E+02 0.317E+02 -.594E-02 0.253E+01 -.200E+01 0.397E-04 -.112E-03 -.311E-04
0.441E+02 0.191E+02 0.287E+02 -.467E+02 -.192E+02 -.310E+02 0.247E+01 0.119E+00 0.211E+01 0.122E-04 -.697E-04 -.592E-04
-.304E+02 0.186E+02 0.425E+02 0.314E+02 -.194E+02 -.451E+02 -.120E+01 0.106E+01 0.268E+01 0.348E-04 -.170E-03 -.121E-03
-.463E+02 0.975E+01 -.267E+02 0.485E+02 -.993E+01 0.291E+02 -.222E+01 0.170E+00 -.226E+01 0.107E-03 -.104E-03 0.752E-04
0.485E+02 -.109E+02 -.226E+02 -.515E+02 0.112E+02 0.233E+02 0.309E+01 -.331E+00 -.559E+00 -.494E-05 0.217E-04 0.541E-04
-.151E+02 -.254E+02 -.464E+02 0.168E+02 0.266E+02 0.485E+02 -.187E+01 -.139E+01 -.207E+01 -.136E-04 0.770E-04 0.478E-04
0.501E+01 -.435E+02 0.507E+01 -.617E+01 0.451E+02 -.466E+01 0.125E+01 -.216E+01 -.448E+00 0.133E-03 0.710E-04 -.541E-04
-.676E+01 -.195E+02 0.474E+02 0.698E+01 0.199E+02 -.508E+02 0.319E-02 -.319E+00 0.315E+01 0.833E-05 0.229E-03 0.466E-04
-.381E+02 -.282E+02 -.169E+02 0.406E+02 0.292E+02 0.184E+02 -.228E+01 -.973E+00 -.176E+01 -.141E-03 0.193E-03 -.101E-03
0.330E+02 -.101E+03 0.900E+01 -.342E+02 0.108E+03 -.969E+01 0.108E+01 -.790E+01 0.747E+00 0.763E-04 0.669E-03 -.306E-04
-----------------------------------------------------------------------------------------------
0.169E+02 -.346E+02 -.208E+02 0.142E-13 0.711E-13 -.320E-13 -.169E+02 0.346E+02 0.208E+02 0.321E-03 0.143E-02 0.994E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71647 2.29132 4.85395 -0.160976 -0.013541 0.155529
5.36966 4.87020 4.46874 -0.321412 0.128668 0.003013
3.16302 3.59606 6.61249 -0.057286 0.151404 0.254413
3.01630 5.89848 5.28413 -0.184078 0.163039 -0.146365
3.30614 2.24032 5.69744 0.348665 0.025923 -0.167626
5.93921 3.34853 4.51426 0.059530 -0.267757 -0.082755
2.76949 5.16599 6.76369 -0.128203 0.131980 0.111949
5.19099 6.51481 4.30234 0.312846 0.438876 0.105005
3.30704 1.07592 6.61395 0.046641 -0.060891 0.040423
2.18129 2.18308 4.74603 -0.199457 -0.047644 -0.165579
6.51206 2.86397 3.21797 -0.110127 0.258050 0.046045
6.97402 3.26775 5.57459 0.051480 -0.009004 0.120193
1.31533 5.32382 7.05239 0.054275 -0.057982 0.219050
3.66378 5.83231 7.76818 -0.176420 -0.199351 -0.027492
4.26344 7.72502 4.63901 0.091391 -0.565242 -0.042489
5.21030 6.66926 2.83326 0.226984 0.121998 -0.258472
6.33100 6.99127 5.14335 0.221380 0.069195 -0.218071
2.87133 6.86706 5.22481 -0.075230 -0.267722 0.053228
-----------------------------------------------------------------------------------
total drift: -0.010029 0.024577 -0.001145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4115993798 eV
energy without entropy= -89.4351694899 energy(sigma->0) = -89.41945608
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.968 0.005 4.211
2 1.230 2.986 0.004 4.220
3 1.233 2.986 0.005 4.224
4 1.250 2.945 0.010 4.205
5 0.674 0.961 0.308 1.943
6 0.668 0.955 0.313 1.936
7 0.675 0.960 0.299 1.934
8 0.672 0.924 0.212 1.808
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.155
11 0.151 0.001 0.000 0.152
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.149
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 9.15 15.70 1.16 26.01
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.139
User time (sec): 157.315
System time (sec): 0.824
Elapsed time (sec): 158.344
Maximum memory used (kb): 894092.
Average memory used (kb): N/A
Minor page faults: 151325
Major page faults: 0
Voluntary context switches: 2844