./iterations/neb0_image03_iter43_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:28:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.232 0.480- 5 1.63 6 1.64
2 0.531 0.475 0.386- 6 1.63 8 1.66
3 0.333 0.375 0.660- 7 1.63 5 1.64
4 0.314 0.620 0.584- 18 1.00 7 1.62
5 0.331 0.240 0.568- 9 1.48 10 1.48 1 1.63 3 1.64
6 0.592 0.331 0.435- 11 1.47 12 1.48 2 1.63 1 1.64
7 0.274 0.520 0.706- 13 1.50 14 1.50 4 1.62 3 1.63
8 0.527 0.641 0.389- 15 1.48 16 1.51 17 1.52 2 1.66
9 0.328 0.122 0.657- 5 1.48
10 0.214 0.241 0.477- 5 1.48
11 0.660 0.261 0.325- 6 1.47
12 0.686 0.346 0.549- 6 1.48
13 0.125 0.515 0.719- 7 1.50
14 0.340 0.559 0.834- 7 1.50
15 0.389 0.695 0.379- 8 1.48
16 0.600 0.694 0.269- 8 1.51
17 0.584 0.688 0.521- 8 1.52
18 0.314 0.720 0.591- 4 1.00
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)
0.468414290 0.232237600 0.480094150
0.531161250 0.474529450 0.386450830
0.333026510 0.375369860 0.660439710
0.313830530 0.619893380 0.584377680
0.331304170 0.239616390 0.567933570
0.591538190 0.330731310 0.434930880
0.274135360 0.520024630 0.705614820
0.526630560 0.640912000 0.389310570
0.328041770 0.121620740 0.657166960
0.214457610 0.240532250 0.476731080
0.660335430 0.260501630 0.325064960
0.685736820 0.345604660 0.548511840
0.125305350 0.514525440 0.719456810
0.339758380 0.558765120 0.834450430
0.389163330 0.695334890 0.379316930
0.599796630 0.694370520 0.268946630
0.583901240 0.688296350 0.521426870
0.313548730 0.719651750 0.590833250
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)
0.46841429 0.23223760 0.48009415
0.53116125 0.47452945 0.38645083
0.33302651 0.37536986 0.66043971
0.31383053 0.61989338 0.58437768
0.33130417 0.23961639 0.56793357
0.59153819 0.33073131 0.43493088
0.27413536 0.52002463 0.70561482
0.52663056 0.64091200 0.38931057
0.32804177 0.12162074 0.65716696
0.21445761 0.24053225 0.47673108
0.66033543 0.26050163 0.32506496
0.68573682 0.34560466 0.54851184
0.12530535 0.51452544 0.71945681
0.33975838 0.55876512 0.83445043
0.38916333 0.69533489 0.37931693
0.59979663 0.69437052 0.26894663
0.58390124 0.68829635 0.52142687
0.31354873 0.71965175 0.59083325
position of ions in cartesian coordinates (Angst):
4.68414290 2.32237600 4.80094150
5.31161250 4.74529450 3.86450830
3.33026510 3.75369860 6.60439710
3.13830530 6.19893380 5.84377680
3.31304170 2.39616390 5.67933570
5.91538190 3.30731310 4.34930880
2.74135360 5.20024630 7.05614820
5.26630560 6.40912000 3.89310570
3.28041770 1.21620740 6.57166960
2.14457610 2.40532250 4.76731080
6.60335430 2.60501630 3.25064960
6.85736820 3.45604660 5.48511840
1.25305350 5.14525440 7.19456810
3.39758380 5.58765120 8.34450430
3.89163330 6.95334890 3.79316930
5.99796630 6.94370520 2.68946630
5.83901240 6.88296350 5.21426870
3.13548730 7.19651750 5.90833250
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1342
Maximum index for augmentation-charges 4053 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3688358E+03 (-0.1432294E+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 = 1002.22610409
-Hartree energ DENC = -2794.82906327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10567417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00547239
eigenvalues EBANDS = -271.38624839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.83581219 eV
energy without entropy = 368.84128459 energy(sigma->0) = 368.83763633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3646515E+03 (-0.3514283E+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 = 1002.22610409
-Hartree energ DENC = -2794.82906327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10567417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145458
eigenvalues EBANDS = -636.04469910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.18428847 eV
energy without entropy = 4.18283388 energy(sigma->0) = 4.18380361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9945506E+02 (-0.9911963E+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 = 1002.22610409
-Hartree energ DENC = -2794.82906327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10567417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02633254
eigenvalues EBANDS = -735.52463592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27077040 eV
energy without entropy = -95.29710293 energy(sigma->0) = -95.27954791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4712588E+01 (-0.4702196E+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 = 1002.22610409
-Hartree energ DENC = -2794.82906327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10567417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03844159
eigenvalues EBANDS = -740.24933321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98335864 eV
energy without entropy = -100.02180023 energy(sigma->0) = -99.99617250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9103400E-01 (-0.9099525E-01)
number of electron 49.9999978 magnetization
augmentation part 2.6721783 magnetization
Broyden mixing:
rms(total) = 0.22386E+01 rms(broyden)= 0.22375E+01
rms(prec ) = 0.27471E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2794.82906327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10567417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03787105
eigenvalues EBANDS = -740.33979668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07439264 eV
energy without entropy = -100.11226369 energy(sigma->0) = -100.08701632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8599670E+01 (-0.3037483E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1164604 magnetization
Broyden mixing:
rms(total) = 0.11732E+01 rms(broyden)= 0.11728E+01
rms(prec ) = 0.13099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
1.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2898.08020510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.77827858
PAW double counting = 3131.17881157 -3069.60475589
entropy T*S EENTRO = 0.02929016
eigenvalues EBANDS = -633.63739679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47472218 eV
energy without entropy = -91.50401235 energy(sigma->0) = -91.48448557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8677230E+00 (-0.1807360E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0285614 magnetization
Broyden mixing:
rms(total) = 0.48224E+00 rms(broyden)= 0.48218E+00
rms(prec ) = 0.59144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.1307 1.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2925.47173103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.90602892
PAW double counting = 4803.87559314 -4742.43328386
entropy T*S EENTRO = 0.02833375
eigenvalues EBANDS = -607.37319538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60699918 eV
energy without entropy = -90.63533293 energy(sigma->0) = -90.61644376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4022464E+00 (-0.5694902E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0499913 magnetization
Broyden mixing:
rms(total) = 0.16513E+00 rms(broyden)= 0.16511E+00
rms(prec ) = 0.22995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.2031 1.1046 1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2941.23349839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16200848
PAW double counting = 5546.11918355 -5484.68586975
entropy T*S EENTRO = 0.02763223
eigenvalues EBANDS = -592.45546419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20475279 eV
energy without entropy = -90.23238503 energy(sigma->0) = -90.21396354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9273700E-01 (-0.1382900E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0541884 magnetization
Broyden mixing:
rms(total) = 0.43516E-01 rms(broyden)= 0.43490E-01
rms(prec ) = 0.90482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
2.3635 1.1145 1.1145 1.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2957.46549896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17283472
PAW double counting = 5856.15992185 -5794.77785195
entropy T*S EENTRO = 0.02810794
eigenvalues EBANDS = -577.09078468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11201579 eV
energy without entropy = -90.14012373 energy(sigma->0) = -90.12138511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7587867E-02 (-0.4726159E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0430329 magnetization
Broyden mixing:
rms(total) = 0.33384E-01 rms(broyden)= 0.33367E-01
rms(prec ) = 0.58401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
2.3013 2.3013 0.9138 1.1328 1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2966.52327948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53947271
PAW double counting = 5890.76357679 -5829.39593502
entropy T*S EENTRO = 0.02891470
eigenvalues EBANDS = -568.37843291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10442792 eV
energy without entropy = -90.13334262 energy(sigma->0) = -90.11406616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3890017E-02 (-0.8407054E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0469823 magnetization
Broyden mixing:
rms(total) = 0.11622E-01 rms(broyden)= 0.11616E-01
rms(prec ) = 0.32299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
2.6370 2.2863 1.0190 1.0190 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2968.01513380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49047904
PAW double counting = 5832.42859181 -5771.02183702
entropy T*S EENTRO = 0.02927453
eigenvalues EBANDS = -566.88094780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10831794 eV
energy without entropy = -90.13759248 energy(sigma->0) = -90.11807612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2369460E-02 (-0.3936155E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0489201 magnetization
Broyden mixing:
rms(total) = 0.11586E-01 rms(broyden)= 0.11583E-01
rms(prec ) = 0.23476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5608
2.8546 2.6084 1.1882 1.1882 0.9830 1.0517 1.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2970.49369340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56209432
PAW double counting = 5833.58400926 -5772.16825183
entropy T*S EENTRO = 0.02941085
eigenvalues EBANDS = -564.48551189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11068740 eV
energy without entropy = -90.14009825 energy(sigma->0) = -90.12049102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.3765125E-02 (-0.1227783E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0479001 magnetization
Broyden mixing:
rms(total) = 0.69533E-02 rms(broyden)= 0.69504E-02
rms(prec ) = 0.13990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
3.8964 2.3788 2.3788 0.9431 1.1057 1.1057 0.9930 0.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2971.97001203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57218173
PAW double counting = 5822.87573890 -5761.45483986
entropy T*S EENTRO = 0.02974318
eigenvalues EBANDS = -563.02851974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11445253 eV
energy without entropy = -90.14419571 energy(sigma->0) = -90.12436692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3574920E-02 (-0.1014464E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0465698 magnetization
Broyden mixing:
rms(total) = 0.48906E-02 rms(broyden)= 0.48885E-02
rms(prec ) = 0.82653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
4.5559 2.5627 2.3329 1.1677 1.1677 1.0751 0.9101 0.9706 0.9706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2973.43276632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61273052
PAW double counting = 5836.07543106 -5774.65572541
entropy T*S EENTRO = 0.03000796
eigenvalues EBANDS = -561.60896054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11802745 eV
energy without entropy = -90.14803540 energy(sigma->0) = -90.12803010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2499938E-02 (-0.2774546E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0467695 magnetization
Broyden mixing:
rms(total) = 0.24049E-02 rms(broyden)= 0.24043E-02
rms(prec ) = 0.45300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8794
5.6932 2.7636 2.1977 1.9707 1.0085 1.0085 1.1277 1.1277 0.9851 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2973.57158379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60142544
PAW double counting = 5828.76811640 -5767.34847158
entropy T*S EENTRO = 0.03006579
eigenvalues EBANDS = -561.46133493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12052738 eV
energy without entropy = -90.15059317 energy(sigma->0) = -90.13054931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1604382E-02 (-0.3008171E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0476462 magnetization
Broyden mixing:
rms(total) = 0.27070E-02 rms(broyden)= 0.27056E-02
rms(prec ) = 0.38098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
5.9614 2.8388 2.3709 1.7821 1.0311 1.0311 0.9166 1.0423 1.0423 1.0673
1.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2973.56081591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59128317
PAW double counting = 5826.61086644 -5765.18973523
entropy T*S EENTRO = 0.03015878
eigenvalues EBANDS = -561.46514430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12213177 eV
energy without entropy = -90.15229055 energy(sigma->0) = -90.13218469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4515031E-03 (-0.1119194E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0469762 magnetization
Broyden mixing:
rms(total) = 0.13467E-02 rms(broyden)= 0.13456E-02
rms(prec ) = 0.19717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8980
6.3857 3.1592 2.3034 2.3034 1.5017 1.0466 1.0466 1.1134 1.1134 1.0515
0.9598 0.7908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2973.66362955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59632263
PAW double counting = 5830.31861215 -5768.89892334
entropy T*S EENTRO = 0.03027033
eigenvalues EBANDS = -561.36649077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12258327 eV
energy without entropy = -90.15285360 energy(sigma->0) = -90.13267338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4471143E-03 (-0.9954514E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0472010 magnetization
Broyden mixing:
rms(total) = 0.14753E-02 rms(broyden)= 0.14744E-02
rms(prec ) = 0.19400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9360
7.0594 3.8272 2.6460 2.1498 1.5775 0.9920 0.9920 1.0883 1.0883 0.9217
0.8699 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2973.58932610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59141508
PAW double counting = 5830.19584334 -5768.77525860
entropy T*S EENTRO = 0.03034088
eigenvalues EBANDS = -561.43730028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12303038 eV
energy without entropy = -90.15337127 energy(sigma->0) = -90.13314401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7150675E-04 (-0.9719086E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0472058 magnetization
Broyden mixing:
rms(total) = 0.77207E-03 rms(broyden)= 0.77197E-03
rms(prec ) = 0.10452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
7.3080 3.9555 2.6003 2.2472 1.6537 1.1520 1.1520 1.0123 1.0123 1.0902
1.0902 0.9345 0.9345 0.7219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2973.60601582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59230293
PAW double counting = 5830.61482023 -5769.19454734
entropy T*S EENTRO = 0.03033615
eigenvalues EBANDS = -561.42125333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12310189 eV
energy without entropy = -90.15343804 energy(sigma->0) = -90.13321394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.7254079E-04 (-0.4624472E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0472578 magnetization
Broyden mixing:
rms(total) = 0.87936E-03 rms(broyden)= 0.87818E-03
rms(prec ) = 0.11445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9089
7.5166 4.2087 2.5100 2.5100 1.7115 1.0249 1.0249 1.0166 1.0166 1.1283
1.1283 1.1909 0.9425 0.9425 0.7613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2973.59465515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59166780
PAW double counting = 5830.13860665 -5768.71829479
entropy T*S EENTRO = 0.03033748
eigenvalues EBANDS = -561.43209171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12317443 eV
energy without entropy = -90.15351191 energy(sigma->0) = -90.13328692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.3916051E-04 (-0.1344752E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0472135 magnetization
Broyden mixing:
rms(total) = 0.20070E-03 rms(broyden)= 0.19997E-03
rms(prec ) = 0.29772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9152
7.7649 4.4002 2.6866 2.3446 1.7232 1.7232 0.9653 0.9653 1.0288 1.0288
1.1114 1.1114 1.1514 0.9295 0.9295 0.7786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2973.58541903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59151421
PAW double counting = 5830.34802924 -5768.92774088
entropy T*S EENTRO = 0.03037779
eigenvalues EBANDS = -561.44123021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12321359 eV
energy without entropy = -90.15359139 energy(sigma->0) = -90.13333952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.2020794E-04 (-0.4104169E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0472145 magnetization
Broyden mixing:
rms(total) = 0.11341E-03 rms(broyden)= 0.11322E-03
rms(prec ) = 0.19476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9369
7.8933 4.8762 2.9486 2.5793 2.0826 1.5550 0.9595 0.9595 1.0305 1.0305
1.1661 1.1661 1.0280 1.0280 0.9250 0.9250 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2973.58801982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59169322
PAW double counting = 5830.24628892 -5768.82601236
entropy T*S EENTRO = 0.03038691
eigenvalues EBANDS = -561.43882596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12323380 eV
energy without entropy = -90.15362071 energy(sigma->0) = -90.13336277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.8899930E-05 (-0.1756784E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0472145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.22610409
-Hartree energ DENC = -2973.58609312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59168864
PAW double counting = 5830.28829347 -5768.86801684
entropy T*S EENTRO = 0.03040743
eigenvalues EBANDS = -561.44077757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12324270 eV
energy without entropy = -90.15365013 energy(sigma->0) = -90.13337851
--------------------------------------------------------------------------------------------------------
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 -79.6449 2 -79.5547 3 -79.7037 4 -79.7725 5 -93.1129
6 -92.9858 7 -92.9357 8 -92.6026 9 -39.7594 10 -39.7421
11 -39.5818 12 -39.5954 13 -39.4331 14 -39.4862 15 -39.3954
16 -39.3842 17 -39.4739 18 -43.8568
E-fermi : -5.7072 XC(G=0): -2.6290 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3400 2.00000
2 -24.0176 2.00000
3 -23.5973 2.00000
4 -23.2962 2.00000
5 -14.0972 2.00000
6 -13.4010 2.00000
7 -12.5983 2.00000
8 -11.4894 2.00000
9 -10.4229 2.00000
10 -10.0312 2.00000
11 -9.4679 2.00000
12 -9.3514 2.00000
13 -8.8463 2.00000
14 -8.6854 2.00000
15 -8.4420 2.00000
16 -8.1648 2.00000
17 -7.8456 2.00000
18 -7.3416 2.00000
19 -7.1856 2.00000
20 -7.0314 2.00000
21 -6.8261 2.00000
22 -6.2898 2.00030
23 -6.1007 2.01774
24 -5.9910 2.06213
25 -5.8447 1.91078
26 -0.0663 0.00000
27 0.1731 0.00000
28 0.4757 0.00000
29 0.6430 0.00000
30 0.8846 0.00000
31 1.2271 0.00000
32 1.3594 0.00000
33 1.4362 0.00000
34 1.5920 0.00000
35 1.7782 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3404 2.00000
2 -24.0181 2.00000
3 -23.5978 2.00000
4 -23.2967 2.00000
5 -14.0974 2.00000
6 -13.4013 2.00000
7 -12.5987 2.00000
8 -11.4900 2.00000
9 -10.4218 2.00000
10 -10.0320 2.00000
11 -9.4696 2.00000
12 -9.3522 2.00000
13 -8.8461 2.00000
14 -8.6849 2.00000
15 -8.4424 2.00000
16 -8.1654 2.00000
17 -7.8464 2.00000
18 -7.3424 2.00000
19 -7.1869 2.00000
20 -7.0337 2.00000
21 -6.8272 2.00000
22 -6.2908 2.00029
23 -6.0993 2.01814
24 -5.9873 2.06351
25 -5.8514 1.93385
26 0.0187 0.00000
27 0.2509 0.00000
28 0.4638 0.00000
29 0.6683 0.00000
30 0.7778 0.00000
31 1.0401 0.00000
32 1.3325 0.00000
33 1.3641 0.00000
34 1.6723 0.00000
35 1.8760 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3404 2.00000
2 -24.0180 2.00000
3 -23.5978 2.00000
4 -23.2967 2.00000
5 -14.0964 2.00000
6 -13.4014 2.00000
7 -12.6013 2.00000
8 -11.4900 2.00000
9 -10.4181 2.00000
10 -10.0315 2.00000
11 -9.4678 2.00000
12 -9.3590 2.00000
13 -8.8453 2.00000
14 -8.6871 2.00000
15 -8.4436 2.00000
16 -8.1662 2.00000
17 -7.8470 2.00000
18 -7.3409 2.00000
19 -7.1824 2.00000
20 -7.0296 2.00000
21 -6.8252 2.00000
22 -6.2925 2.00028
23 -6.1021 2.01735
24 -5.9901 2.06246
25 -5.8417 1.89961
26 -0.1025 0.00000
27 0.2289 0.00000
28 0.4159 0.00000
29 0.6518 0.00000
30 0.9918 0.00000
31 1.0623 0.00000
32 1.1519 0.00000
33 1.5446 0.00000
34 1.6275 0.00000
35 1.6551 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3406 2.00000
2 -24.0180 2.00000
3 -23.5979 2.00000
4 -23.2966 2.00000
5 -14.0975 2.00000
6 -13.4012 2.00000
7 -12.5988 2.00000
8 -11.4900 2.00000
9 -10.4227 2.00000
10 -10.0319 2.00000
11 -9.4688 2.00000
12 -9.3513 2.00000
13 -8.8469 2.00000
14 -8.6859 2.00000
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18 -7.3423 2.00000
19 -7.1867 2.00000
20 -7.0324 2.00000
21 -6.8254 2.00000
22 -6.2907 2.00029
23 -6.1012 2.01761
24 -5.9913 2.06200
25 -5.8467 1.91786
26 0.0028 0.00000
27 0.2380 0.00000
28 0.4659 0.00000
29 0.6436 0.00000
30 0.7723 0.00000
31 1.1729 0.00000
32 1.3259 0.00000
33 1.4434 0.00000
34 1.5596 0.00000
35 1.7253 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3404 2.00000
2 -24.0181 2.00000
3 -23.5977 2.00000
4 -23.2967 2.00000
5 -14.0964 2.00000
6 -13.4014 2.00000
7 -12.6013 2.00000
8 -11.4900 2.00000
9 -10.4167 2.00000
10 -10.0318 2.00000
11 -9.4692 2.00000
12 -9.3593 2.00000
13 -8.8445 2.00000
14 -8.6862 2.00000
15 -8.4434 2.00000
16 -8.1664 2.00000
17 -7.8473 2.00000
18 -7.3408 2.00000
19 -7.1829 2.00000
20 -7.0310 2.00000
21 -6.8259 2.00000
22 -6.2929 2.00028
23 -6.1001 2.01792
24 -5.9859 2.06404
25 -5.8477 1.92152
26 -0.0552 0.00000
27 0.3121 0.00000
28 0.5097 0.00000
29 0.5785 0.00000
30 0.8415 0.00000
31 1.1199 0.00000
32 1.2500 0.00000
33 1.3328 0.00000
34 1.5097 0.00000
35 1.6572 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3404 2.00000
2 -24.0180 2.00000
3 -23.5979 2.00000
4 -23.2967 2.00000
5 -14.0964 2.00000
6 -13.4012 2.00000
7 -12.6014 2.00000
8 -11.4900 2.00000
9 -10.4176 2.00000
10 -10.0319 2.00000
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13 -8.8452 2.00000
14 -8.6872 2.00000
15 -8.4431 2.00000
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17 -7.8484 2.00000
18 -7.3409 2.00000
19 -7.1826 2.00000
20 -7.0298 2.00000
21 -6.8239 2.00000
22 -6.2929 2.00028
23 -6.1023 2.01731
24 -5.9896 2.06264
25 -5.8429 1.90435
26 -0.0525 0.00000
27 0.2593 0.00000
28 0.4249 0.00000
29 0.6968 0.00000
30 0.8869 0.00000
31 1.0559 0.00000
32 1.2576 0.00000
33 1.4447 0.00000
34 1.4776 0.00000
35 1.7022 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3404 2.00000
2 -24.0180 2.00000
3 -23.5978 2.00000
4 -23.2967 2.00000
5 -14.0975 2.00000
6 -13.4012 2.00000
7 -12.5988 2.00000
8 -11.4901 2.00000
9 -10.4213 2.00000
10 -10.0322 2.00000
11 -9.4700 2.00000
12 -9.3517 2.00000
13 -8.8461 2.00000
14 -8.6849 2.00000
15 -8.4421 2.00000
16 -8.1650 2.00000
17 -7.8481 2.00000
18 -7.3422 2.00000
19 -7.1870 2.00000
20 -7.0337 2.00000
21 -6.8261 2.00000
22 -6.2908 2.00029
23 -6.0991 2.01819
24 -5.9868 2.06371
25 -5.8528 1.93857
26 0.0539 0.00000
27 0.2798 0.00000
28 0.5579 0.00000
29 0.6425 0.00000
30 0.8670 0.00000
31 0.9880 0.00000
32 1.2372 0.00000
33 1.3462 0.00000
34 1.5744 0.00000
35 1.7176 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3400 2.00000
2 -24.0176 2.00000
3 -23.5973 2.00000
4 -23.2963 2.00000
5 -14.0963 2.00000
6 -13.4010 2.00000
7 -12.6011 2.00000
8 -11.4896 2.00000
9 -10.4160 2.00000
10 -10.0318 2.00000
11 -9.4693 2.00000
12 -9.3586 2.00000
13 -8.8441 2.00000
14 -8.6859 2.00000
15 -8.4426 2.00000
16 -8.1655 2.00000
17 -7.8483 2.00000
18 -7.3401 2.00000
19 -7.1824 2.00000
20 -7.0305 2.00000
21 -6.8241 2.00000
22 -6.2925 2.00028
23 -6.0996 2.01805
24 -5.9850 2.06435
25 -5.8485 1.92404
26 -0.0170 0.00000
27 0.3185 0.00000
28 0.5045 0.00000
29 0.6070 0.00000
30 0.9529 0.00000
31 1.1442 0.00000
32 1.2269 0.00000
33 1.3564 0.00000
34 1.4706 0.00000
35 1.6966 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
13.670 -16.749 -0.050 -0.022 0.009 0.062 0.027 -0.011
-16.749 20.551 0.063 0.028 -0.011 -0.080 -0.035 0.014
-0.050 0.063 -10.245 0.013 -0.038 12.654 -0.017 0.051
-0.022 0.028 0.013 -10.243 0.061 -0.017 12.652 -0.082
0.009 -0.011 -0.038 0.061 -10.330 0.051 -0.082 12.768
0.062 -0.080 12.654 -0.017 0.051 -15.549 0.023 -0.069
0.027 -0.035 -0.017 12.652 -0.082 0.023 -15.545 0.110
-0.011 0.014 0.051 -0.082 12.768 -0.069 0.110 -15.701
total augmentation occupancy for first ion, spin component: 1
3.021 0.578 0.175 0.075 -0.031 0.071 0.030 -0.012
0.578 0.143 0.160 0.070 -0.028 0.032 0.014 -0.006
0.175 0.160 2.289 -0.026 0.075 0.291 -0.018 0.052
0.075 0.070 -0.026 2.296 -0.127 -0.018 0.290 -0.084
-0.031 -0.028 0.075 -0.127 2.457 0.052 -0.085 0.406
0.071 0.032 0.291 -0.018 0.052 0.042 -0.005 0.015
0.030 0.014 -0.018 0.290 -0.085 -0.005 0.042 -0.024
-0.012 -0.006 0.052 -0.084 0.406 0.015 -0.024 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 -67.63207 1197.31642 -127.46033 -75.20626 -62.11846 -658.08280
Hartree 719.87308 1560.01385 693.70432 -55.94890 -39.57577 -470.80852
E(xc) -204.62426 -203.40416 -204.59926 0.00267 -0.01460 -0.39830
Local -1246.69543 -3292.85735 -1162.59514 129.85767 101.43776 1115.93882
n-local 16.98266 16.77907 16.45238 -0.95011 -0.72845 -0.15300
augment 8.10694 5.54588 8.20912 0.13561 0.02634 0.47441
Kinetic 764.94890 705.29000 767.59419 2.92734 -0.13748 11.30521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5071098 -3.7832306 -1.1616651 0.8180076 -1.1106486 -1.7241789
in kB -2.4146571 -6.0614064 -1.8611935 1.3105933 -1.7794561 -2.7624403
external PRESSURE = -3.4457523 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.200E+03 0.635E+02 0.461E+02 -.220E+03 -.724E+02 -.356E+01 0.201E+02 0.879E+01 0.144E-03 -.871E-03 0.470E-03
-.511E+02 -.434E+02 0.141E+03 0.397E+02 0.406E+02 -.151E+03 0.114E+02 0.327E+01 0.102E+02 0.644E-03 -.145E-02 0.556E-03
0.328E+02 0.629E+02 -.152E+03 -.201E+02 -.657E+02 0.161E+03 -.127E+02 0.226E+01 -.890E+01 -.779E-04 -.989E-03 0.277E-03
0.660E+02 -.142E+03 0.306E+02 -.579E+02 0.124E+03 -.590E+02 -.794E+01 0.193E+02 0.279E+02 -.359E-03 -.446E-03 0.113E-02
0.120E+03 0.141E+03 -.139E+02 -.122E+03 -.143E+03 0.134E+02 0.199E+01 0.246E+01 0.690E+00 -.334E-04 -.288E-03 0.189E-03
-.172E+03 0.593E+02 0.339E+02 0.175E+03 -.607E+02 -.337E+02 -.371E+01 0.140E+01 -.263E+00 0.477E-03 -.121E-02 0.395E-03
0.102E+03 -.511E+02 -.160E+03 -.104E+03 0.530E+02 0.162E+03 0.113E+01 -.211E+01 -.914E+00 -.188E-03 -.454E-03 0.131E-03
-.465E+02 -.143E+03 0.561E+02 0.458E+02 0.147E+03 -.563E+02 0.840E+00 -.487E+01 0.362E+00 0.261E-03 0.283E-03 0.360E-03
0.106E+02 0.422E+02 -.288E+02 -.107E+02 -.449E+02 0.308E+02 0.586E-01 0.255E+01 -.194E+01 -.136E-04 0.298E-04 -.265E-04
0.457E+02 0.159E+02 0.268E+02 -.484E+02 -.159E+02 -.289E+02 0.251E+01 -.172E-01 0.198E+01 -.281E-04 -.640E-04 0.781E-04
-.337E+02 0.251E+02 0.362E+02 0.353E+02 -.267E+02 -.388E+02 -.152E+01 0.158E+01 0.240E+01 0.711E-04 -.149E-03 0.602E-04
-.454E+02 0.357E+01 -.290E+02 0.475E+02 -.312E+01 0.316E+02 -.203E+01 -.278E+00 -.243E+01 0.919E-04 -.182E-03 0.609E-04
0.498E+02 -.416E+01 -.179E+02 -.529E+02 0.400E+01 0.182E+02 0.310E+01 0.960E-01 -.270E+00 -.704E-04 -.124E-03 0.250E-04
-.887E+01 -.161E+02 -.483E+02 0.102E+02 0.169E+02 0.509E+02 -.138E+01 -.787E+00 -.268E+01 -.104E-04 -.736E-04 0.640E-05
0.255E+02 -.310E+02 0.256E+02 -.284E+02 0.321E+02 -.261E+02 0.296E+01 -.113E+01 0.166E+00 -.759E-04 0.119E-03 0.820E-04
-.220E+02 -.241E+02 0.341E+02 0.236E+02 0.250E+02 -.363E+02 -.140E+01 -.109E+01 0.243E+01 0.846E-04 0.105E-03 -.849E-04
-.295E+02 -.286E+02 -.243E+02 0.306E+02 0.295E+02 0.265E+02 -.107E+01 -.897E+00 -.260E+01 0.350E-04 0.789E-04 0.165E-03
0.996E+01 -.102E+03 -.855E+01 -.997E+01 0.108E+03 0.883E+01 -.590E-01 -.747E+01 -.242E+00 -.384E-04 0.300E-04 0.155E-03
-----------------------------------------------------------------------------------------------
0.114E+02 -.344E+02 -.347E+02 -.302E-13 -.995E-13 0.622E-13 -.114E+02 0.344E+02 0.346E+02 0.914E-03 -.566E-02 0.403E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68414 2.32238 4.80094 0.054616 -0.172154 -0.075026
5.31161 4.74529 3.86451 0.047849 0.409026 -0.120187
3.33027 3.75370 6.60440 -0.009978 -0.514892 -0.000129
3.13831 6.19893 5.84378 0.143773 2.040333 -0.457177
3.31304 2.39616 5.67934 -0.101673 0.203512 0.207385
5.91538 3.30731 4.34931 0.020997 0.026380 -0.048392
2.74135 5.20025 7.05615 -0.425913 -0.221524 0.922064
5.26631 6.40912 3.89311 0.137308 -0.025649 0.093240
3.28042 1.21621 6.57167 -0.012870 -0.127876 0.103604
2.14458 2.40532 4.76731 -0.122993 0.024537 -0.076036
6.60335 2.60502 3.25065 0.060613 0.014496 -0.281585
6.85737 3.45605 5.48512 0.039374 0.174543 0.165826
1.25305 5.14525 7.19457 0.070234 -0.070324 0.062788
3.39758 5.58765 8.34450 -0.074315 -0.029246 -0.080902
3.89163 6.95335 3.79317 0.011419 -0.069101 -0.295443
5.99797 6.94371 2.68947 0.153678 -0.163228 0.285735
5.83901 6.88296 5.21427 0.075473 -0.030819 -0.438474
3.13549 7.19652 5.90833 -0.067591 -1.468014 0.032708
-----------------------------------------------------------------------------------
total drift: 0.004524 -0.006490 -0.010045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1232427001 eV
energy without entropy= -90.1536501342 energy(sigma->0) = -90.13337851
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.006 4.221
2 1.231 2.974 0.004 4.209
3 1.233 2.987 0.005 4.224
4 1.244 2.954 0.009 4.208
5 0.673 0.967 0.314 1.954
6 0.672 0.968 0.314 1.954
7 0.674 0.980 0.322 1.977
8 0.684 0.958 0.196 1.838
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.144 0.005 0.000 0.149
--------------------------------------------------
tot 9.16 15.78 1.17 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.017
User time (sec): 162.245
System time (sec): 0.772
Elapsed time (sec): 163.118
Maximum memory used (kb): 884036.
Average memory used (kb): N/A
Minor page faults: 161926
Major page faults: 0
Voluntary context switches: 3863