./iterations/neb0_image05_iter130_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 02:32:41
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 0.440- 6 1.64 8 1.67
3 0.319 0.359 0.664- 7 1.62 5 1.65
4 0.314 0.594 0.532- 18 0.98 7 1.68
5 0.330 0.224 0.570- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.594 0.334 0.450- 11 1.49 12 1.50 2 1.64 1 1.66
7 0.280 0.516 0.677- 13 1.48 14 1.49 3 1.62 4 1.68
8 0.515 0.653 0.430- 17 1.47 16 1.50 15 1.55 2 1.67
9 0.331 0.107 0.661- 5 1.48
10 0.215 0.221 0.476- 5 1.49
11 0.651 0.280 0.323- 6 1.49
12 0.698 0.328 0.557- 6 1.50
13 0.135 0.532 0.699- 7 1.48
14 0.363 0.581 0.782- 7 1.49
15 0.422 0.774 0.454- 8 1.55
16 0.521 0.671 0.281- 8 1.50
17 0.623 0.697 0.520- 8 1.47
18 0.292 0.689 0.525- 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)
0.470857820 0.228236440 0.487220360
0.536886150 0.487149160 0.440404260
0.319253140 0.359092190 0.664230560
0.314083870 0.593522910 0.531705580
0.330488020 0.223742240 0.569742170
0.593531230 0.333560250 0.450118210
0.280221380 0.516055000 0.677334880
0.514808230 0.652753440 0.430194900
0.330626930 0.106969520 0.660808540
0.214964810 0.221091660 0.476331680
0.651190410 0.279604860 0.323379400
0.698036600 0.327524280 0.557187900
0.134582790 0.531677250 0.698951750
0.362958420 0.580726360 0.782357420
0.421934960 0.774067590 0.454408980
0.521144820 0.670866240 0.281321850
0.622707280 0.696836640 0.520145690
0.291809220 0.689041890 0.525213890
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)
0.47085782 0.22823644 0.48722036
0.53688615 0.48714916 0.44040426
0.31925314 0.35909219 0.66423056
0.31408387 0.59352291 0.53170558
0.33048802 0.22374224 0.56974217
0.59353123 0.33356025 0.45011821
0.28022138 0.51605500 0.67733488
0.51480823 0.65275344 0.43019490
0.33062693 0.10696952 0.66080854
0.21496481 0.22109166 0.47633168
0.65119041 0.27960486 0.32337940
0.69803660 0.32752428 0.55718790
0.13458279 0.53167725 0.69895175
0.36295842 0.58072636 0.78235742
0.42193496 0.77406759 0.45440898
0.52114482 0.67086624 0.28132185
0.62270728 0.69683664 0.52014569
0.29180922 0.68904189 0.52521389
position of ions in cartesian coordinates (Angst):
4.70857820 2.28236440 4.87220360
5.36886150 4.87149160 4.40404260
3.19253140 3.59092190 6.64230560
3.14083870 5.93522910 5.31705580
3.30488020 2.23742240 5.69742170
5.93531230 3.33560250 4.50118210
2.80221380 5.16055000 6.77334880
5.14808230 6.52753440 4.30194900
3.30626930 1.06969520 6.60808540
2.14964810 2.21091660 4.76331680
6.51190410 2.79604860 3.23379400
6.98036600 3.27524280 5.57187900
1.34582790 5.31677250 6.98951750
3.62958420 5.80726360 7.82357420
4.21934960 7.74067590 4.54408980
5.21144820 6.70866240 2.81321850
6.22707280 6.96836640 5.20145690
2.91809220 6.89041890 5.25213890
--------------------------------------------------------------------------------------------------------
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 1348
Maximum index for augmentation-charges 4070 (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) : 0.3687922E+03 (-0.1433689E+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 = 1105.78831498
-Hartree energ DENC = -2899.48820897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37102889
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00888361
eigenvalues EBANDS = -270.59486307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.79220622 eV
energy without entropy = 368.80108983 energy(sigma->0) = 368.79516742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3648495E+03 (-0.3519809E+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 = 1105.78831498
-Hartree energ DENC = -2899.48820897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37102889
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00207677
eigenvalues EBANDS = -635.45529497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.94273470 eV
energy without entropy = 3.94065793 energy(sigma->0) = 3.94204244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9818431E+02 (-0.9778266E+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 = 1105.78831498
-Hartree energ DENC = -2899.48820897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37102889
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01214408
eigenvalues EBANDS = -733.64966829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.24157131 eV
energy without entropy = -94.25371539 energy(sigma->0) = -94.24561934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4776231E+01 (-0.4762966E+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 = 1105.78831498
-Hartree energ DENC = -2899.48820897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37102889
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160764
eigenvalues EBANDS = -738.42536281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.01780227 eV
energy without entropy = -99.02940991 energy(sigma->0) = -99.02167149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1001936E+00 (-0.1001469E+00)
number of electron 50.0000050 magnetization
augmentation part 2.6669922 magnetization
Broyden mixing:
rms(total) = 0.22017E+01 rms(broyden)= 0.22007E+01
rms(prec ) = 0.27087E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -2899.48820897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37102889
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160599
eigenvalues EBANDS = -738.52555477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.11799589 eV
energy without entropy = -99.12960187 energy(sigma->0) = -99.12186455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8461282E+01 (-0.2931236E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1170120 magnetization
Broyden mixing:
rms(total) = 0.11371E+01 rms(broyden)= 0.11367E+01
rms(prec ) = 0.12764E+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 = 1105.78831498
-Hartree energ DENC = -2999.84912350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94603699
PAW double counting = 3071.17405927 -3009.53223530
entropy T*S EENTRO = 0.02470075
eigenvalues EBANDS = -634.84361854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65671415 eV
energy without entropy = -90.68141490 energy(sigma->0) = -90.66494773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8715551E+00 (-0.1788185E+00)
number of electron 50.0000044 magnetization
augmentation part 2.0282254 magnetization
Broyden mixing:
rms(total) = 0.47164E+00 rms(broyden)= 0.47157E+00
rms(prec ) = 0.58100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
1.1346 1.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3026.30239340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04551918
PAW double counting = 4646.30163028 -4584.77594672
entropy T*S EENTRO = 0.02535326
eigenvalues EBANDS = -609.50278781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78515904 eV
energy without entropy = -89.81051230 energy(sigma->0) = -89.79361013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3898166E+00 (-0.5912165E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0498744 magnetization
Broyden mixing:
rms(total) = 0.16240E+00 rms(broyden)= 0.16239E+00
rms(prec ) = 0.22734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
2.1635 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3041.34490056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.26302416
PAW double counting = 5320.55546084 -5259.02606780
entropy T*S EENTRO = 0.02575993
eigenvalues EBANDS = -595.29208521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39534246 eV
energy without entropy = -89.42110239 energy(sigma->0) = -89.40392911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8911939E-01 (-0.1386372E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0522531 magnetization
Broyden mixing:
rms(total) = 0.44590E-01 rms(broyden)= 0.44563E-01
rms(prec ) = 0.91781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
2.3258 1.1240 1.1240 1.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3057.01121389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23180055
PAW double counting = 5591.47532812 -5529.99550255
entropy T*S EENTRO = 0.02494080
eigenvalues EBANDS = -580.45504227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30622307 eV
energy without entropy = -89.33116387 energy(sigma->0) = -89.31453667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.9884514E-02 (-0.3113617E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0438296 magnetization
Broyden mixing:
rms(total) = 0.29388E-01 rms(broyden)= 0.29378E-01
rms(prec ) = 0.59688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
2.3589 2.3589 1.1146 1.1146 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3064.49660850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53917422
PAW double counting = 5627.07726552 -5565.60769405
entropy T*S EENTRO = 0.02455982
eigenvalues EBANDS = -573.25650174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29633856 eV
energy without entropy = -89.32089838 energy(sigma->0) = -89.30452517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1854777E-02 (-0.6813969E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0467611 magnetization
Broyden mixing:
rms(total) = 0.13775E-01 rms(broyden)= 0.13764E-01
rms(prec ) = 0.34710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
2.4276 2.4276 0.9866 0.9866 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3068.10351573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57939775
PAW double counting = 5582.50886696 -5521.00485528
entropy T*S EENTRO = 0.02522212
eigenvalues EBANDS = -569.72677533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29819334 eV
energy without entropy = -89.32341546 energy(sigma->0) = -89.30660071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1755458E-02 (-0.1173293E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0454600 magnetization
Broyden mixing:
rms(total) = 0.10072E-01 rms(broyden)= 0.10060E-01
rms(prec ) = 0.24933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
2.7486 2.4383 1.4146 1.1336 1.1336 0.9166 0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3070.07042026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63433900
PAW double counting = 5582.11463857 -5520.60660143
entropy T*S EENTRO = 0.02457631
eigenvalues EBANDS = -567.81994716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29994880 eV
energy without entropy = -89.32452511 energy(sigma->0) = -89.30814090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4257471E-02 (-0.2211036E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0473187 magnetization
Broyden mixing:
rms(total) = 0.83152E-02 rms(broyden)= 0.83125E-02
rms(prec ) = 0.15686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
3.1891 2.4923 1.8494 1.1093 1.1093 0.8708 0.8206 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3071.79300484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64688913
PAW double counting = 5568.54395386 -5507.02351302
entropy T*S EENTRO = 0.02470584
eigenvalues EBANDS = -566.12670341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30420627 eV
energy without entropy = -89.32891211 energy(sigma->0) = -89.31244155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2873650E-02 (-0.4576635E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0466760 magnetization
Broyden mixing:
rms(total) = 0.47155E-02 rms(broyden)= 0.47150E-02
rms(prec ) = 0.96508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
4.3189 2.5703 2.0620 1.1656 1.1656 1.0318 1.0318 0.8889 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3072.69023616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65774544
PAW double counting = 5568.46015761 -5506.93991834
entropy T*S EENTRO = 0.02467913
eigenvalues EBANDS = -565.24297378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30707992 eV
energy without entropy = -89.33175904 energy(sigma->0) = -89.31530629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3208489E-02 (-0.8584287E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0454895 magnetization
Broyden mixing:
rms(total) = 0.36101E-02 rms(broyden)= 0.36068E-02
rms(prec ) = 0.61425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
5.2087 2.6287 2.2846 1.0445 1.0445 1.1017 1.1017 1.0924 0.8307 0.8307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3073.36632752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66448126
PAW double counting = 5571.92906815 -5510.41068790
entropy T*S EENTRO = 0.02465604
eigenvalues EBANDS = -564.57494461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31028841 eV
energy without entropy = -89.33494444 energy(sigma->0) = -89.31850709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.1358446E-02 (-0.1459214E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0457612 magnetization
Broyden mixing:
rms(total) = 0.18546E-02 rms(broyden)= 0.18543E-02
rms(prec ) = 0.36106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8036
5.9353 2.6924 2.4781 1.6912 1.1415 1.1415 1.0698 1.0698 0.8744 0.8728
0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3073.44601376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66166575
PAW double counting = 5572.73577221 -5511.21746099
entropy T*S EENTRO = 0.02467030
eigenvalues EBANDS = -564.49374655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31164685 eV
energy without entropy = -89.33631716 energy(sigma->0) = -89.31987029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1638081E-02 (-0.2751858E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0461182 magnetization
Broyden mixing:
rms(total) = 0.17048E-02 rms(broyden)= 0.17034E-02
rms(prec ) = 0.24526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8920
6.8234 3.2207 2.4348 2.1949 1.0224 1.0224 1.1415 1.1415 0.9889 0.9889
0.8625 0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3073.49149066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65642410
PAW double counting = 5573.25380931 -5511.73562700
entropy T*S EENTRO = 0.02468131
eigenvalues EBANDS = -564.44454817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31328493 eV
energy without entropy = -89.33796624 energy(sigma->0) = -89.32151203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.3884712E-03 (-0.2660882E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0461302 magnetization
Broyden mixing:
rms(total) = 0.11439E-02 rms(broyden)= 0.11438E-02
rms(prec ) = 0.16066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9127
7.1482 3.5281 2.5727 2.1911 1.1644 1.1644 1.2539 1.1491 1.1491 0.8915
0.8915 0.9171 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3073.44399076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65304615
PAW double counting = 5572.70443429 -5511.18595516
entropy T*S EENTRO = 0.02467501
eigenvalues EBANDS = -564.48934911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31367340 eV
energy without entropy = -89.33834842 energy(sigma->0) = -89.32189841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2292269E-03 (-0.7403018E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0459841 magnetization
Broyden mixing:
rms(total) = 0.95190E-03 rms(broyden)= 0.95068E-03
rms(prec ) = 0.12597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
7.1450 3.7504 2.5711 2.2052 1.5593 1.1063 1.1063 1.1252 1.1252 0.9448
0.9448 0.8920 0.7960 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3073.45501824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65401056
PAW double counting = 5573.21853306 -5511.69994891
entropy T*S EENTRO = 0.02466432
eigenvalues EBANDS = -564.47960959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31390263 eV
energy without entropy = -89.33856695 energy(sigma->0) = -89.32212407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5919841E-04 (-0.7079526E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0459583 magnetization
Broyden mixing:
rms(total) = 0.55358E-03 rms(broyden)= 0.55352E-03
rms(prec ) = 0.73882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9279
7.5434 4.1853 2.7599 2.4037 1.9433 1.1192 1.1192 1.1463 1.1463 1.0434
0.9400 0.9400 0.9199 0.8541 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3073.46037893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65444533
PAW double counting = 5573.07893937 -5511.56049690
entropy T*S EENTRO = 0.02466943
eigenvalues EBANDS = -564.47460632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31396183 eV
energy without entropy = -89.33863126 energy(sigma->0) = -89.32218497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) :-0.6282915E-04 (-0.1705237E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0459270 magnetization
Broyden mixing:
rms(total) = 0.30761E-03 rms(broyden)= 0.30692E-03
rms(prec ) = 0.40902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
7.6586 4.5399 2.6112 2.5044 2.1306 1.5203 1.1098 1.1098 0.9105 0.8358
0.8737 0.8737 1.0572 1.0572 0.9912 0.9912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3073.44939418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65425043
PAW double counting = 5572.84551806 -5511.32707748
entropy T*S EENTRO = 0.02467621
eigenvalues EBANDS = -564.48546389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31402466 eV
energy without entropy = -89.33870087 energy(sigma->0) = -89.32225006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1470322E-04 (-0.3422439E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0459662 magnetization
Broyden mixing:
rms(total) = 0.28328E-03 rms(broyden)= 0.28317E-03
rms(prec ) = 0.37369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9330
7.8563 4.8389 2.7915 2.5499 2.1715 1.8089 1.0278 1.0278 1.1046 1.1046
1.0888 1.0888 0.9277 0.9277 0.8552 0.8552 0.8350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3073.44453360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65401026
PAW double counting = 5572.80478373 -5511.28630737
entropy T*S EENTRO = 0.02467659
eigenvalues EBANDS = -564.49013516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31403936 eV
energy without entropy = -89.33871595 energy(sigma->0) = -89.32226489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.6070638E-05 (-0.1541108E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0459662 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.78831498
-Hartree energ DENC = -3073.44575804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65398914
PAW double counting = 5572.76169707 -5511.24320221
entropy T*S EENTRO = 0.02467225
eigenvalues EBANDS = -564.48890981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31404543 eV
energy without entropy = -89.33871768 energy(sigma->0) = -89.32226951
--------------------------------------------------------------------------------------------------------
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 -79.5131 2 -79.1667 3 -79.9147 4 -80.4697 5 -93.1455
6 -92.8883 7 -93.4420 8 -92.8136 9 -39.7450 10 -39.7168
11 -39.3300 12 -39.2251 13 -39.9859 14 -39.9957 15 -39.1936
16 -39.2705 17 -39.3336 18 -44.3786
E-fermi : -5.3793 XC(G=0): -2.6010 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8899 2.00000
2 -24.1068 2.00000
3 -23.5750 2.00000
4 -23.0199 2.00000
5 -14.2203 2.00000
6 -13.3775 2.00000
7 -12.9016 2.00000
8 -11.6728 2.00000
9 -10.5960 2.00000
10 -10.1477 2.00000
11 -9.5935 2.00000
12 -9.2399 2.00000
13 -9.1455 2.00000
14 -8.6315 2.00000
15 -8.5370 2.00000
16 -8.3128 2.00000
17 -8.0640 2.00000
18 -7.5865 2.00000
19 -7.2234 2.00000
20 -7.0832 2.00000
21 -6.7514 2.00000
22 -6.3204 2.00000
23 -6.1279 2.00000
24 -5.5809 2.05187
25 -5.5252 1.93942
26 -0.1425 -0.00000
27 -0.0704 -0.00000
28 0.2629 0.00000
29 0.6358 0.00000
30 0.9401 0.00000
31 1.2060 0.00000
32 1.2706 0.00000
33 1.4662 0.00000
34 1.5342 0.00000
35 1.6737 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8906 2.00000
2 -24.1071 2.00000
3 -23.5756 2.00000
4 -23.0203 2.00000
5 -14.2205 2.00000
6 -13.3778 2.00000
7 -12.9019 2.00000
8 -11.6736 2.00000
9 -10.5950 2.00000
10 -10.1487 2.00000
11 -9.5937 2.00000
12 -9.2412 2.00000
13 -9.1468 2.00000
14 -8.6306 2.00000
15 -8.5374 2.00000
16 -8.3137 2.00000
17 -8.0645 2.00000
18 -7.5869 2.00000
19 -7.2243 2.00000
20 -7.0848 2.00000
21 -6.7517 2.00000
22 -6.3222 2.00000
23 -6.1295 2.00000
24 -5.5816 2.05253
25 -5.5263 1.94277
26 -0.1676 -0.00000
27 0.0835 0.00000
28 0.3577 0.00000
29 0.6531 0.00000
30 0.7683 0.00000
31 1.0199 0.00000
32 1.2033 0.00000
33 1.3473 0.00000
34 1.5285 0.00000
35 1.7449 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8905 2.00000
2 -24.1073 2.00000
3 -23.5755 2.00000
4 -23.0202 2.00000
5 -14.2194 2.00000
6 -13.3777 2.00000
7 -12.9051 2.00000
8 -11.6730 2.00000
9 -10.5897 2.00000
10 -10.1455 2.00000
11 -9.5983 2.00000
12 -9.2534 2.00000
13 -9.1447 2.00000
14 -8.6300 2.00000
15 -8.5379 2.00000
16 -8.3101 2.00000
17 -8.0660 2.00000
18 -7.5863 2.00000
19 -7.2193 2.00000
20 -7.0761 2.00000
21 -6.7486 2.00000
22 -6.3207 2.00000
23 -6.1352 2.00000
24 -5.5883 2.05838
25 -5.5268 1.94443
26 -0.0833 -0.00000
27 -0.0321 0.00000
28 0.2710 0.00000
29 0.6689 0.00000
30 0.8810 0.00000
31 1.0015 0.00000
32 1.2214 0.00000
33 1.3578 0.00000
34 1.6246 0.00000
35 1.7403 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8905 2.00000
2 -24.1072 2.00000
3 -23.5755 2.00000
4 -23.0203 2.00000
5 -14.2205 2.00000
6 -13.3778 2.00000
7 -12.9018 2.00000
8 -11.6735 2.00000
9 -10.5959 2.00000
10 -10.1483 2.00000
11 -9.5941 2.00000
12 -9.2405 2.00000
13 -9.1465 2.00000
14 -8.6320 2.00000
15 -8.5374 2.00000
16 -8.3126 2.00000
17 -8.0649 2.00000
18 -7.5876 2.00000
19 -7.2249 2.00000
20 -7.0821 2.00000
21 -6.7522 2.00000
22 -6.3215 2.00000
23 -6.1281 2.00000
24 -5.5819 2.05280
25 -5.5265 1.94352
26 -0.1574 -0.00000
27 0.0034 0.00000
28 0.3218 0.00000
29 0.6141 0.00000
30 0.7579 0.00000
31 1.2304 0.00000
32 1.3367 0.00000
33 1.4325 0.00000
34 1.4720 0.00000
35 1.7011 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8905 2.00000
2 -24.1073 2.00000
3 -23.5755 2.00000
4 -23.0202 2.00000
5 -14.2194 2.00000
6 -13.3778 2.00000
7 -12.9052 2.00000
8 -11.6731 2.00000
9 -10.5884 2.00000
10 -10.1459 2.00000
11 -9.5979 2.00000
12 -9.2544 2.00000
13 -9.1455 2.00000
14 -8.6286 2.00000
15 -8.5379 2.00000
16 -8.3104 2.00000
17 -8.0658 2.00000
18 -7.5859 2.00000
19 -7.2190 2.00000
20 -7.0770 2.00000
21 -6.7484 2.00000
22 -6.3215 2.00000
23 -6.1363 2.00000
24 -5.5875 2.05768
25 -5.5280 1.94807
26 -0.1028 -0.00000
27 0.1169 0.00000
28 0.3499 0.00000
29 0.6039 0.00000
30 0.8716 0.00000
31 1.0115 0.00000
32 1.1510 0.00000
33 1.2780 0.00000
34 1.4318 0.00000
35 1.6601 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8905 2.00000
2 -24.1072 2.00000
3 -23.5754 2.00000
4 -23.0203 2.00000
5 -14.2194 2.00000
6 -13.3776 2.00000
7 -12.9052 2.00000
8 -11.6731 2.00000
9 -10.5893 2.00000
10 -10.1455 2.00000
11 -9.5984 2.00000
12 -9.2536 2.00000
13 -9.1451 2.00000
14 -8.6298 2.00000
15 -8.5381 2.00000
16 -8.3095 2.00000
17 -8.0663 2.00000
18 -7.5863 2.00000
19 -7.2197 2.00000
20 -7.0746 2.00000
21 -6.7488 2.00000
22 -6.3211 2.00000
23 -6.1349 2.00000
24 -5.5884 2.05842
25 -5.5275 1.94667
26 -0.1195 -0.00000
27 0.0055 0.00000
28 0.3450 0.00000
29 0.7000 0.00000
30 0.8779 0.00000
31 1.0049 0.00000
32 1.3147 0.00000
33 1.3653 0.00000
34 1.4860 0.00000
35 1.5869 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8905 2.00000
2 -24.1072 2.00000
3 -23.5755 2.00000
4 -23.0202 2.00000
5 -14.2205 2.00000
6 -13.3778 2.00000
7 -12.9019 2.00000
8 -11.6735 2.00000
9 -10.5947 2.00000
10 -10.1487 2.00000
11 -9.5938 2.00000
12 -9.2415 2.00000
13 -9.1472 2.00000
14 -8.6305 2.00000
15 -8.5373 2.00000
16 -8.3129 2.00000
17 -8.0649 2.00000
18 -7.5871 2.00000
19 -7.2247 2.00000
20 -7.0834 2.00000
21 -6.7521 2.00000
22 -6.3225 2.00000
23 -6.1290 2.00000
24 -5.5816 2.05253
25 -5.5268 1.94452
26 -0.1952 -0.00000
27 0.1208 0.00000
28 0.4584 0.00000
29 0.6255 0.00000
30 0.8563 0.00000
31 0.9901 0.00000
32 1.2347 0.00000
33 1.3676 0.00000
34 1.4508 0.00000
35 1.5629 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8901 2.00000
2 -24.1068 2.00000
3 -23.5751 2.00000
4 -23.0198 2.00000
5 -14.2191 2.00000
6 -13.3775 2.00000
7 -12.9049 2.00000
8 -11.6728 2.00000
9 -10.5878 2.00000
10 -10.1456 2.00000
11 -9.5978 2.00000
12 -9.2543 2.00000
13 -9.1456 2.00000
14 -8.6280 2.00000
15 -8.5375 2.00000
16 -8.3093 2.00000
17 -8.0657 2.00000
18 -7.5855 2.00000
19 -7.2188 2.00000
20 -7.0752 2.00000
21 -6.7481 2.00000
22 -6.3215 2.00000
23 -6.1353 2.00000
24 -5.5870 2.05733
25 -5.5283 1.94905
26 -0.1432 -0.00000
27 0.1384 0.00000
28 0.3887 0.00000
29 0.6543 0.00000
30 0.9552 0.00000
31 1.0978 0.00000
32 1.1922 0.00000
33 1.3369 0.00000
34 1.4575 0.00000
35 1.5519 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
13.650 -16.724 -0.045 -0.024 0.014 0.057 0.030 -0.018
-16.724 20.518 0.057 0.031 -0.018 -0.072 -0.039 0.022
-0.045 0.057 -10.224 0.014 -0.045 12.625 -0.019 0.060
-0.024 0.031 0.014 -10.210 0.056 -0.019 12.607 -0.075
0.014 -0.018 -0.045 0.056 -10.305 0.060 -0.075 12.733
0.057 -0.072 12.625 -0.019 0.060 -15.507 0.025 -0.081
0.030 -0.039 -0.019 12.607 -0.075 0.025 -15.483 0.100
-0.018 0.022 0.060 -0.075 12.733 -0.081 0.100 -15.653
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.157 0.084 -0.051 0.064 0.034 -0.020
0.571 0.141 0.147 0.077 -0.045 0.030 0.015 -0.009
0.157 0.147 2.282 -0.026 0.083 0.294 -0.019 0.061
0.084 0.077 -0.026 2.286 -0.112 -0.019 0.281 -0.076
-0.051 -0.045 0.083 -0.112 2.450 0.061 -0.077 0.406
0.064 0.030 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
-0.020 -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 144.37862 1345.72902 -384.32142 -90.88148 -106.10413 -631.47215
Hartree 895.29495 1696.37627 481.77765 -51.87599 -74.90362 -445.44890
E(xc) -204.28401 -203.22071 -204.59605 -0.02553 -0.16050 -0.56559
Local -1629.04976 -3580.26892 -694.27840 136.48784 176.52503 1061.30924
n-local 14.15878 16.13254 14.63568 -2.37250 1.16125 2.72718
augment 8.14480 5.57835 8.35091 0.75383 0.06155 0.32222
Kinetic 762.13048 707.34364 768.80738 9.01345 3.02503 12.03929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6930836 -4.7967525 -2.0911839 1.0996226 -0.3953992 -1.0887100
in kB -2.7126202 -7.6852482 -3.3504475 1.7617904 -0.6334997 -1.7443065
external PRESSURE = -4.5827720 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
-----------------------------------------------------------------------------------------------
-.552E+02 0.196E+03 0.748E+02 0.610E+02 -.215E+03 -.846E+02 -.557E+01 0.185E+02 0.978E+01 0.234E-03 -.731E-03 -.498E-03
-.107E+03 -.445E+02 0.914E+02 0.101E+03 0.454E+02 -.919E+02 0.535E+01 -.123E+01 0.390E+00 0.116E-03 0.169E-03 -.163E-03
0.683E+02 0.707E+02 -.182E+03 -.620E+02 -.780E+02 0.198E+03 -.631E+01 0.731E+01 -.153E+02 -.484E-03 0.280E-03 -.523E-03
0.116E+03 -.102E+03 0.608E+02 -.106E+03 0.804E+02 -.827E+02 -.105E+02 0.221E+02 0.219E+02 0.411E-03 -.437E-03 -.206E-03
0.115E+03 0.150E+03 -.110E+02 -.116E+03 -.153E+03 0.102E+02 0.156E+01 0.265E+01 0.862E+00 0.307E-03 -.800E-03 -.819E-03
-.171E+03 0.619E+02 0.516E+02 0.175E+03 -.632E+02 -.517E+02 -.417E+01 0.142E+01 0.201E+00 -.883E-04 -.452E-03 -.132E-03
0.932E+02 -.797E+02 -.150E+03 -.951E+02 0.811E+02 0.153E+03 0.186E+01 -.138E+01 -.284E+01 -.137E-03 0.972E-03 -.292E-03
-.495E+02 -.147E+03 0.580E+02 0.565E+02 0.154E+03 -.611E+02 -.691E+01 -.661E+01 0.278E+01 -.980E-04 0.191E-03 0.172E-04
0.928E+01 0.419E+02 -.295E+02 -.927E+01 -.445E+02 0.315E+02 -.217E-01 0.254E+01 -.199E+01 0.159E-04 -.676E-04 -.761E-04
0.445E+02 0.179E+02 0.280E+02 -.470E+02 -.180E+02 -.301E+02 0.247E+01 0.561E-01 0.201E+01 0.336E-04 -.435E-04 -.495E-04
-.305E+02 0.199E+02 0.417E+02 0.316E+02 -.208E+02 -.444E+02 -.122E+01 0.119E+01 0.264E+01 0.713E-05 -.808E-04 -.921E-05
-.461E+02 0.907E+01 -.264E+02 0.481E+02 -.917E+01 0.286E+02 -.217E+01 0.123E+00 -.220E+01 0.202E-05 -.495E-04 -.453E-04
0.496E+02 -.110E+02 -.205E+02 -.530E+02 0.113E+02 0.211E+02 0.318E+01 -.316E+00 -.445E+00 -.153E-04 0.131E-04 0.210E-04
-.136E+02 -.249E+02 -.475E+02 0.153E+02 0.262E+02 0.499E+02 -.181E+01 -.140E+01 -.227E+01 -.120E-04 0.680E-04 0.279E-05
0.621E+01 -.443E+02 0.838E+01 -.752E+01 0.463E+02 -.815E+01 0.129E+01 -.221E+01 -.281E+00 0.642E-04 -.470E-05 -.205E-04
-.753E+01 -.198E+02 0.469E+02 0.787E+01 0.202E+02 -.499E+02 -.706E-01 -.361E+00 0.299E+01 0.283E-04 0.557E-04 0.242E-04
-.386E+02 -.286E+02 -.192E+02 0.413E+02 0.297E+02 0.212E+02 -.230E+01 -.933E+00 -.198E+01 -.741E-04 0.323E-04 -.721E-04
0.395E+02 -.990E+02 0.811E+01 -.413E+02 0.107E+03 -.884E+01 0.167E+01 -.775E+01 0.786E+00 0.127E-03 -.299E-03 0.696E-05
-----------------------------------------------------------------------------------------------
0.237E+02 -.337E+02 -.171E+02 0.142E-13 -.568E-13 -.302E-13 -.237E+02 0.337E+02 0.171E+02 0.437E-03 -.118E-02 -.283E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70858 2.28236 4.87220 0.168592 0.104189 -0.113743
5.36886 4.87149 4.40404 -0.129391 -0.414980 -0.097948
3.19253 3.59092 6.64231 -0.032645 -0.006223 0.033073
3.14084 5.93523 5.31706 -0.199030 0.079258 0.011026
3.30488 2.23742 5.69742 -0.003873 0.183973 0.126214
5.93531 3.33560 4.50118 0.028937 0.183556 0.103270
2.80221 5.16055 6.77335 -0.067849 0.048724 0.004146
5.14808 6.52753 4.30195 0.093580 -0.089243 -0.349789
3.30627 1.06970 6.60809 -0.007468 -0.085901 0.035720
2.14965 2.21092 4.76332 -0.024986 -0.030318 -0.060457
6.51190 2.79605 3.23379 -0.107940 0.269254 -0.037914
6.98037 3.27524 5.57188 -0.145051 0.014172 -0.019104
1.34583 5.31677 6.98952 -0.136442 0.021398 0.155375
3.62958 5.80726 7.82357 -0.022427 -0.086677 0.112186
4.21935 7.74068 4.54409 -0.016122 -0.207457 -0.050817
5.21145 6.70866 2.81322 0.262416 0.040087 0.060398
6.22707 6.96837 5.20146 0.430852 0.247005 0.027634
2.91809 6.89042 5.25214 -0.091151 -0.270816 0.060734
-----------------------------------------------------------------------------------
total drift: 0.004590 0.049096 -0.001889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3140454313 eV
energy without entropy= -89.3387176800 energy(sigma->0) = -89.32226951
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.220
4 1.251 2.942 0.010 4.203
5 0.674 0.960 0.308 1.942
6 0.666 0.942 0.302 1.910
7 0.677 0.963 0.296 1.936
8 0.670 0.916 0.215 1.801
9 0.153 0.001 0.000 0.154
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 0.150 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 1.15 25.97
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): 160.392
User time (sec): 159.465
System time (sec): 0.928
Elapsed time (sec): 160.601
Maximum memory used (kb): 885436.
Average memory used (kb): N/A
Minor page faults: 155678
Major page faults: 0
Voluntary context switches: 4184