./iterations/neb0_image06_iter2_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 20:32:28
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 0.470 0.226 0.487- 6 1.64 5 1.64
2 0.565 0.458 0.386- 8 1.62 6 1.64
3 0.328 0.365 0.668- 7 1.56 5 1.63
4 0.328 0.608 0.580- 7 1.56
5 0.333 0.230 0.577- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.604 0.309 0.440- 11 1.47 12 1.48 2 1.64 1 1.64
7 0.282 0.513 0.695- 13 1.45 14 1.46 4 1.56 3 1.56
8 0.519 0.611 0.415- 16 1.36 17 1.41 2 1.62
9 0.334 0.114 0.668- 5 1.48
10 0.217 0.227 0.485- 5 1.48
11 0.664 0.234 0.328- 6 1.47
12 0.697 0.322 0.555- 6 1.48
13 0.137 0.515 0.694- 7 1.45
14 0.344 0.556 0.819- 7 1.46
15 0.345 0.821 0.377-
16 0.539 0.686 0.303- 8 1.36
17 0.589 0.673 0.520- 8 1.41
18 0.316 0.804 0.534-
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)
0.470258770 0.226193740 0.487337450
0.565297860 0.458266300 0.385692830
0.327735510 0.365477340 0.668322770
0.327530880 0.607867460 0.580270650
0.332883890 0.230109420 0.577116040
0.603870290 0.308555410 0.439962940
0.281733480 0.512741860 0.694501020
0.519245610 0.611003290 0.414516220
0.333572400 0.114146010 0.668363800
0.216954920 0.227448840 0.485163100
0.664354640 0.234278390 0.327841420
0.696676420 0.321596970 0.554688970
0.136675520 0.514832600 0.693506100
0.344256050 0.556490890 0.819334680
0.345148740 0.820546060 0.377493410
0.538779160 0.685644470 0.302844530
0.588947430 0.673369770 0.520277830
0.316164560 0.803949140 0.533824230
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)
0.47025877 0.22619374 0.48733745
0.56529786 0.45826630 0.38569283
0.32773551 0.36547734 0.66832277
0.32753088 0.60786746 0.58027065
0.33288389 0.23010942 0.57711604
0.60387029 0.30855541 0.43996294
0.28173348 0.51274186 0.69450102
0.51924561 0.61100329 0.41451622
0.33357240 0.11414601 0.66836380
0.21695492 0.22744884 0.48516310
0.66435464 0.23427839 0.32784142
0.69667642 0.32159697 0.55468897
0.13667552 0.51483260 0.69350610
0.34425605 0.55649089 0.81933468
0.34514874 0.82054606 0.37749341
0.53877916 0.68564447 0.30284453
0.58894743 0.67336977 0.52027783
0.31616456 0.80394914 0.53382423
position of ions in cartesian coordinates (Angst):
4.70258770 2.26193740 4.87337450
5.65297860 4.58266300 3.85692830
3.27735510 3.65477340 6.68322770
3.27530880 6.07867460 5.80270650
3.32883890 2.30109420 5.77116040
6.03870290 3.08555410 4.39962940
2.81733480 5.12741860 6.94501020
5.19245610 6.11003290 4.14516220
3.33572400 1.14146010 6.68363800
2.16954920 2.27448840 4.85163100
6.64354640 2.34278390 3.27841420
6.96676420 3.21596970 5.54688970
1.36675520 5.14832600 6.93506100
3.44256050 5.56490890 8.19334680
3.45148740 8.20546060 3.77493410
5.38779160 6.85644470 3.02844530
5.88947430 6.73369770 5.20277830
3.16164560 8.03949140 5.33824230
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3681029E+03 (-0.1428274E+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 = 963.68325708
-Hartree energ DENC = -2760.39052978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38459658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00070545
eigenvalues EBANDS = -267.29993060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.10291672 eV
energy without entropy = 368.10221127 energy(sigma->0) = 368.10268157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3592549E+03 (-0.3463061E+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 = 963.68325708
-Hartree energ DENC = -2760.39052978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38459658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00888861
eigenvalues EBANDS = -626.56302534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.84800514 eV
energy without entropy = 8.83911653 energy(sigma->0) = 8.84504227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9979868E+02 (-0.9909805E+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 = 963.68325708
-Hartree energ DENC = -2760.39052978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38459658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01233847
eigenvalues EBANDS = -726.36515891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95067857 eV
energy without entropy = -90.96301704 energy(sigma->0) = -90.95479139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4636878E+01 (-0.4622765E+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 = 963.68325708
-Hartree energ DENC = -2760.39052978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38459658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161206
eigenvalues EBANDS = -731.00131082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58755689 eV
energy without entropy = -95.59916895 energy(sigma->0) = -95.59142757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9376376E-01 (-0.9373225E-01)
number of electron 49.9999932 magnetization
augmentation part 2.6909064 magnetization
Broyden mixing:
rms(total) = 0.23456E+01 rms(broyden)= 0.23448E+01
rms(prec ) = 0.28986E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2760.39052978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38459658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161113
eigenvalues EBANDS = -731.09507365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68132065 eV
energy without entropy = -95.69293178 energy(sigma->0) = -95.68519103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.9755710E+01 (-0.3445060E+01)
number of electron 49.9999936 magnetization
augmentation part 2.0397289 magnetization
Broyden mixing:
rms(total) = 0.12277E+01 rms(broyden)= 0.12272E+01
rms(prec ) = 0.13644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2868.22160989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.24327735
PAW double counting = 3205.60188704 -3144.04974512
entropy T*S EENTRO = 0.02436945
eigenvalues EBANDS = -618.84219782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.92561070 eV
energy without entropy = -85.94998016 energy(sigma->0) = -85.93373385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8635296E+00 (-0.2180440E+00)
number of electron 49.9999937 magnetization
augmentation part 1.9972217 magnetization
Broyden mixing:
rms(total) = 0.52439E+00 rms(broyden)= 0.52434E+00
rms(prec ) = 0.63765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.0024 1.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2886.35689411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.78867546
PAW double counting = 4812.06716006 -4750.54321065
entropy T*S EENTRO = 0.02519123
eigenvalues EBANDS = -601.36141136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.06208110 eV
energy without entropy = -85.08727233 energy(sigma->0) = -85.07047818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4378851E+00 (-0.7527566E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0043506 magnetization
Broyden mixing:
rms(total) = 0.18216E+00 rms(broyden)= 0.18210E+00
rms(prec ) = 0.24656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
2.0882 1.0600 1.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2904.46615029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16619376
PAW double counting = 5788.30935666 -5726.83222317
entropy T*S EENTRO = 0.01310734
eigenvalues EBANDS = -584.13288853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.62419596 eV
energy without entropy = -84.63730330 energy(sigma->0) = -84.62856508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8665471E-01 (-0.1715596E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0038643 magnetization
Broyden mixing:
rms(total) = 0.66978E-01 rms(broyden)= 0.66937E-01
rms(prec ) = 0.11130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
2.2591 1.0227 1.0227 1.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2918.00874478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98086315
PAW double counting = 6100.27196769 -6038.84441667
entropy T*S EENTRO = 0.01162806
eigenvalues EBANDS = -571.26724697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53754125 eV
energy without entropy = -84.54916931 energy(sigma->0) = -84.54141727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1446191E-01 (-0.3324229E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0038777 magnetization
Broyden mixing:
rms(total) = 0.31960E-01 rms(broyden)= 0.31938E-01
rms(prec ) = 0.70397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
2.3389 1.5471 1.0091 1.0091 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2923.76721358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22289288
PAW double counting = 6149.91055689 -6088.49535471
entropy T*S EENTRO = 0.01161877
eigenvalues EBANDS = -565.72398787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.52307934 eV
energy without entropy = -84.53469811 energy(sigma->0) = -84.52695227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2695794E-02 (-0.8250442E-03)
number of electron 49.9999939 magnetization
augmentation part 1.9995270 magnetization
Broyden mixing:
rms(total) = 0.21601E-01 rms(broyden)= 0.21597E-01
rms(prec ) = 0.51148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
2.4391 2.2715 0.8967 0.8967 1.0888 1.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2926.73702683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31914852
PAW double counting = 6160.66992147 -6099.25323945
entropy T*S EENTRO = 0.01160781
eigenvalues EBANDS = -562.84920334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.52038355 eV
energy without entropy = -84.53199136 energy(sigma->0) = -84.52425282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2542201E-02 (-0.8148238E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0030302 magnetization
Broyden mixing:
rms(total) = 0.13315E-01 rms(broyden)= 0.13306E-01
rms(prec ) = 0.29618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
2.4661 2.4661 1.1325 0.9734 0.9734 0.9869 0.9869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2929.98179650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37176326
PAW double counting = 6127.38130350 -6065.94224024
entropy T*S EENTRO = 0.01160445
eigenvalues EBANDS = -559.68196850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.52292575 eV
energy without entropy = -84.53453020 energy(sigma->0) = -84.52679390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3350844E-02 (-0.2233717E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0015439 magnetization
Broyden mixing:
rms(total) = 0.10440E-01 rms(broyden)= 0.10437E-01
rms(prec ) = 0.21233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
2.6643 2.5231 1.2361 1.2361 1.1158 1.1158 0.8731 0.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2931.58142995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40563433
PAW double counting = 6124.17932684 -6062.73801017
entropy T*S EENTRO = 0.01160421
eigenvalues EBANDS = -558.12181013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.52627659 eV
energy without entropy = -84.53788081 energy(sigma->0) = -84.53014467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4271648E-02 (-0.2929678E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0014509 magnetization
Broyden mixing:
rms(total) = 0.79950E-02 rms(broyden)= 0.79897E-02
rms(prec ) = 0.13613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
3.7316 2.5733 1.9536 0.9706 0.9706 1.0486 1.0486 0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2933.07721722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42728378
PAW double counting = 6122.20355352 -6060.75705870
entropy T*S EENTRO = 0.01160370
eigenvalues EBANDS = -556.65712159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53054824 eV
energy without entropy = -84.54215194 energy(sigma->0) = -84.53441614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1741025E-02 (-0.3977105E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0010226 magnetization
Broyden mixing:
rms(total) = 0.56700E-02 rms(broyden)= 0.56693E-02
rms(prec ) = 0.91410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5904
4.2526 2.5951 2.0516 1.0703 1.0703 1.0834 1.0834 0.9244 0.9244 0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2933.71517221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43318953
PAW double counting = 6119.93740013 -6058.48953595
entropy T*S EENTRO = 0.01160367
eigenvalues EBANDS = -556.02818271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53228927 eV
energy without entropy = -84.54389294 energy(sigma->0) = -84.53615716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.1874276E-02 (-0.1343343E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0009611 magnetization
Broyden mixing:
rms(total) = 0.44561E-02 rms(broyden)= 0.44499E-02
rms(prec ) = 0.68074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
5.3958 2.5666 2.2333 1.4668 1.0312 0.9024 0.9024 1.0321 1.0321 1.0081
1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2934.00057768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43505497
PAW double counting = 6120.08070554 -6058.63363256
entropy T*S EENTRO = 0.01160419
eigenvalues EBANDS = -555.74572628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53416354 eV
energy without entropy = -84.54576773 energy(sigma->0) = -84.53803161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.1387064E-02 (-0.2434497E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0010888 magnetization
Broyden mixing:
rms(total) = 0.22583E-02 rms(broyden)= 0.22579E-02
rms(prec ) = 0.35982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
5.8814 2.5673 2.5673 1.8660 0.9931 0.9931 1.0245 1.0245 1.0161 1.0161
0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2934.05992836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43039847
PAW double counting = 6120.17235039 -6058.72474369
entropy T*S EENTRO = 0.01160413
eigenvalues EBANDS = -555.68363982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53555061 eV
energy without entropy = -84.54715474 energy(sigma->0) = -84.53941865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.7845782E-03 (-0.1913353E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0013381 magnetization
Broyden mixing:
rms(total) = 0.99158E-03 rms(broyden)= 0.98868E-03
rms(prec ) = 0.17759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
6.5976 3.0367 2.4296 1.9556 0.9975 0.9975 1.3228 1.0346 1.0346 0.8989
0.8989 1.0165 1.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2934.13987907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42980477
PAW double counting = 6121.54850175 -6060.10102353
entropy T*S EENTRO = 0.01160420
eigenvalues EBANDS = -555.60375159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53633519 eV
energy without entropy = -84.54793939 energy(sigma->0) = -84.54020325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 527
total energy-change (2. order) :-0.4210350E-03 (-0.3496447E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0012468 magnetization
Broyden mixing:
rms(total) = 0.49186E-03 rms(broyden)= 0.49149E-03
rms(prec ) = 0.90904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
7.0787 3.4307 2.4085 2.2800 1.7141 1.0011 1.0011 1.0219 1.0219 1.0904
0.9948 0.9948 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2934.13419477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42836738
PAW double counting = 6121.89818350 -6060.45093587
entropy T*S EENTRO = 0.01160443
eigenvalues EBANDS = -555.60818917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53675622 eV
energy without entropy = -84.54836065 energy(sigma->0) = -84.54062437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1859640E-03 (-0.1955271E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0011841 magnetization
Broyden mixing:
rms(total) = 0.43269E-03 rms(broyden)= 0.43246E-03
rms(prec ) = 0.63957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
7.3011 3.8809 2.5976 2.3006 1.5196 1.5196 0.9877 0.9877 1.0478 1.0478
1.0214 1.0214 0.8950 0.8950 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2934.13218186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42787167
PAW double counting = 6121.96258046 -6060.51533685
entropy T*S EENTRO = 0.01160447
eigenvalues EBANDS = -555.60988834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53694218 eV
energy without entropy = -84.54854665 energy(sigma->0) = -84.54081034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.6694754E-04 (-0.7089292E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0012173 magnetization
Broyden mixing:
rms(total) = 0.27248E-03 rms(broyden)= 0.27237E-03
rms(prec ) = 0.39203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
7.6682 4.5391 2.5622 2.5622 1.7564 1.6866 0.9970 0.9970 1.0376 1.0376
1.0933 1.0933 0.9026 0.9026 0.9464 0.9464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2934.12385235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42745308
PAW double counting = 6121.64670420 -6060.19938654
entropy T*S EENTRO = 0.01160443
eigenvalues EBANDS = -555.61794023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53700913 eV
energy without entropy = -84.54861356 energy(sigma->0) = -84.54087727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.2989814E-04 (-0.8007777E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0012493 magnetization
Broyden mixing:
rms(total) = 0.32813E-03 rms(broyden)= 0.32791E-03
rms(prec ) = 0.42195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8860
7.6449 4.6732 2.5990 2.5990 1.8655 1.5782 0.9888 0.9888 1.1437 1.1437
1.0272 1.0272 1.0177 1.0177 0.8943 0.8943 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2934.12364920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42752759
PAW double counting = 6121.52618139 -6060.07885323
entropy T*S EENTRO = 0.01160442
eigenvalues EBANDS = -555.61825828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53703903 eV
energy without entropy = -84.54864345 energy(sigma->0) = -84.54090717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5754817E-05 (-0.2005478E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0012493 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.68325708
-Hartree energ DENC = -2934.13117024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42790985
PAW double counting = 6121.56087736 -6060.11361207
entropy T*S EENTRO = 0.01160444
eigenvalues EBANDS = -555.61106239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.53704479 eV
energy without entropy = -84.54864922 energy(sigma->0) = -84.54091293
--------------------------------------------------------------------------------------------------------
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 -79.8413 2 -80.8869 3 -79.4756 4 -78.0715 5 -93.0154
6 -93.5549 7 -91.7306 8 -94.6050 9 -39.5908 10 -39.5915
11 -40.0786 12 -40.0089 13 -38.9167 14 -38.8256 15 -39.4385
16 -41.9293 17 -40.8879 18 -40.5054
E-fermi : -4.6394 XC(G=0): -2.6632 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9966 2.00000
2 -24.0908 2.00000
3 -23.5905 2.00000
4 -21.5189 2.00000
5 -14.7280 2.00000
6 -13.5317 2.00000
7 -12.3996 2.00000
8 -11.2129 2.00000
9 -10.1165 2.00000
10 -10.0179 2.00000
11 -9.6065 2.00000
12 -9.1979 2.00000
13 -8.9860 2.00000
14 -8.9102 2.00000
15 -8.3452 2.00000
16 -8.1039 2.00000
17 -7.8242 2.00000
18 -7.7004 2.00000
19 -7.0542 2.00000
20 -6.8905 2.00000
21 -6.4850 2.00000
22 -6.3096 2.00000
23 -6.0625 2.00000
24 -5.3082 2.00002
25 -4.8062 1.99639
26 -2.7200 -0.00000
27 -1.7395 -0.00000
28 -0.1457 -0.00000
29 0.3891 -0.00000
30 0.4994 -0.00000
31 0.9635 0.00000
32 1.2407 0.00000
33 1.3823 0.00000
34 1.5136 0.00000
35 1.5457 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9971 2.00000
2 -24.0913 2.00000
3 -23.5911 2.00000
4 -21.5193 2.00000
5 -14.7283 2.00000
6 -13.5319 2.00000
7 -12.4001 2.00000
8 -11.2131 2.00000
9 -10.1151 2.00000
10 -10.0186 2.00000
11 -9.6084 2.00000
12 -9.1980 2.00000
13 -8.9867 2.00000
14 -8.9110 2.00000
15 -8.3456 2.00000
16 -8.1046 2.00000
17 -7.8248 2.00000
18 -7.7010 2.00000
19 -7.0552 2.00000
20 -6.8933 2.00000
21 -6.4846 2.00000
22 -6.3076 2.00000
23 -6.0665 2.00000
24 -5.3089 2.00002
25 -4.8082 2.00088
26 -2.7182 -0.00000
27 -1.7408 -0.00000
28 -0.0956 -0.00000
29 0.4485 -0.00000
30 0.6111 -0.00000
31 0.8686 0.00000
32 1.0619 0.00000
33 1.2455 0.00000
34 1.5061 0.00000
35 1.7223 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.9971 2.00000
2 -24.0913 2.00000
3 -23.5910 2.00000
4 -21.5193 2.00000
5 -14.7280 2.00000
6 -13.5320 2.00000
7 -12.4006 2.00000
8 -11.2106 2.00000
9 -10.1236 2.00000
10 -10.0179 2.00000
11 -9.6080 2.00000
12 -9.1933 2.00000
13 -8.9819 2.00000
14 -8.9023 2.00000
15 -8.3444 2.00000
16 -8.1314 2.00000
17 -7.8368 2.00000
18 -7.7037 2.00000
19 -7.0545 2.00000
20 -6.8700 2.00000
21 -6.4542 2.00000
22 -6.3276 2.00000
23 -6.0295 2.00000
24 -5.3509 2.00001
25 -4.8071 1.99842
26 -2.7190 -0.00000
27 -1.7555 -0.00000
28 -0.1193 -0.00000
29 0.4187 -0.00000
30 0.5487 -0.00000
31 0.9933 0.00000
32 1.1788 0.00000
33 1.2377 0.00000
34 1.3519 0.00000
35 1.5991 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9971 2.00000
2 -24.0914 2.00000
3 -23.5909 2.00000
4 -21.5193 2.00000
5 -14.7283 2.00000
6 -13.5319 2.00000
7 -12.4000 2.00000
8 -11.2131 2.00000
9 -10.1167 2.00000
10 -10.0186 2.00000
11 -9.6070 2.00000
12 -9.1980 2.00000
13 -8.9868 2.00000
14 -8.9104 2.00000
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16 -8.1046 2.00000
17 -7.8244 2.00000
18 -7.7015 2.00000
19 -7.0545 2.00000
20 -6.8910 2.00000
21 -6.4853 2.00000
22 -6.3103 2.00000
23 -6.0632 2.00000
24 -5.3092 2.00002
25 -4.8076 1.99964
26 -2.7215 -0.00000
27 -1.7437 -0.00000
28 -0.1086 -0.00000
29 0.4487 -0.00000
30 0.6830 -0.00000
31 0.8011 0.00000
32 1.1281 0.00000
33 1.2741 0.00000
34 1.4853 0.00000
35 1.5791 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.9970 2.00000
2 -24.0913 2.00000
3 -23.5910 2.00000
4 -21.5193 2.00000
5 -14.7280 2.00000
6 -13.5321 2.00000
7 -12.4007 2.00000
8 -11.2105 2.00000
9 -10.1218 2.00000
10 -10.0181 2.00000
11 -9.6096 2.00000
12 -9.1927 2.00000
13 -8.9822 2.00000
14 -8.9024 2.00000
15 -8.3443 2.00000
16 -8.1313 2.00000
17 -7.8367 2.00000
18 -7.7035 2.00000
19 -7.0547 2.00000
20 -6.8726 2.00000
21 -6.4526 2.00000
22 -6.3248 2.00000
23 -6.0330 2.00000
24 -5.3509 2.00001
25 -4.8083 2.00122
26 -2.7171 -0.00000
27 -1.7556 -0.00000
28 -0.0557 -0.00000
29 0.4103 -0.00000
30 0.8122 0.00000
31 0.9423 0.00000
32 1.0252 0.00000
33 1.1125 0.00000
34 1.3370 0.00000
35 1.4504 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9970 2.00000
2 -24.0912 2.00000
3 -23.5910 2.00000
4 -21.5193 2.00000
5 -14.7280 2.00000
6 -13.5320 2.00000
7 -12.4007 2.00000
8 -11.2105 2.00000
9 -10.1236 2.00000
10 -10.0180 2.00000
11 -9.6082 2.00000
12 -9.1928 2.00000
13 -8.9822 2.00000
14 -8.9020 2.00000
15 -8.3453 2.00000
16 -8.1314 2.00000
17 -7.8362 2.00000
18 -7.7039 2.00000
19 -7.0540 2.00000
20 -6.8698 2.00000
21 -6.4539 2.00000
22 -6.3273 2.00000
23 -6.0297 2.00000
24 -5.3510 2.00001
25 -4.8077 1.99983
26 -2.7200 -0.00000
27 -1.7592 -0.00000
28 -0.0798 -0.00000
29 0.4395 -0.00000
30 0.7390 0.00000
31 0.9641 0.00000
32 1.0178 0.00000
33 1.2268 0.00000
34 1.3668 0.00000
35 1.4848 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9970 2.00000
2 -24.0913 2.00000
3 -23.5910 2.00000
4 -21.5193 2.00000
5 -14.7283 2.00000
6 -13.5319 2.00000
7 -12.4002 2.00000
8 -11.2129 2.00000
9 -10.1149 2.00000
10 -10.0188 2.00000
11 -9.6084 2.00000
12 -9.1976 2.00000
13 -8.9871 2.00000
14 -8.9105 2.00000
15 -8.3464 2.00000
16 -8.1045 2.00000
17 -7.8243 2.00000
18 -7.7012 2.00000
19 -7.0548 2.00000
20 -6.8933 2.00000
21 -6.4842 2.00000
22 -6.3077 2.00000
23 -6.0663 2.00000
24 -5.3094 2.00002
25 -4.8088 2.00228
26 -2.7196 -0.00000
27 -1.7444 -0.00000
28 -0.0770 -0.00000
29 0.5013 -0.00000
30 0.7801 0.00000
31 0.8938 0.00000
32 1.1439 0.00000
33 1.2341 0.00000
34 1.3309 0.00000
35 1.3780 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.9967 2.00000
2 -24.0909 2.00000
3 -23.5906 2.00000
4 -21.5189 2.00000
5 -14.7279 2.00000
6 -13.5318 2.00000
7 -12.4006 2.00000
8 -11.2100 2.00000
9 -10.1215 2.00000
10 -10.0179 2.00000
11 -9.6091 2.00000
12 -9.1920 2.00000
13 -8.9822 2.00000
14 -8.9016 2.00000
15 -8.3449 2.00000
16 -8.1310 2.00000
17 -7.8358 2.00000
18 -7.7032 2.00000
19 -7.0538 2.00000
20 -6.8721 2.00000
21 -6.4518 2.00000
22 -6.3242 2.00000
23 -6.0323 2.00000
24 -5.3505 2.00001
25 -4.8084 2.00123
26 -2.7182 -0.00000
27 -1.7588 -0.00000
28 -0.0273 -0.00000
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30 0.8865 0.00000
31 0.9302 0.00000
32 1.1605 0.00000
33 1.2403 0.00000
34 1.2866 0.00000
35 1.4643 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
13.704 -16.793 -0.043 -0.020 0.000 0.054 0.025 -0.000
-16.793 20.608 0.054 0.025 -0.000 -0.068 -0.031 0.001
-0.043 0.054 -10.278 0.013 -0.036 12.702 -0.018 0.049
-0.020 0.025 0.013 -10.284 0.064 -0.018 12.709 -0.086
0.000 -0.000 -0.036 0.064 -10.377 0.049 -0.086 12.833
0.054 -0.068 12.702 -0.018 0.049 -15.616 0.024 -0.065
0.025 -0.031 -0.018 12.709 -0.086 0.024 -15.626 0.115
-0.000 0.001 0.049 -0.086 12.833 -0.065 0.115 -15.793
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.147 0.068 -0.004 0.059 0.027 -0.001
0.576 0.140 0.139 0.062 -0.000 0.027 0.012 -0.000
0.147 0.139 2.261 -0.022 0.070 0.278 -0.017 0.049
0.068 0.062 -0.022 2.300 -0.126 -0.017 0.290 -0.088
-0.004 -0.000 0.070 -0.126 2.469 0.049 -0.088 0.414
0.059 0.027 0.278 -0.017 0.049 0.038 -0.005 0.014
0.027 0.012 -0.017 0.290 -0.088 -0.005 0.043 -0.025
-0.001 -0.000 0.049 -0.088 0.414 0.014 -0.025 0.078
------------------------ 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 -33.11424 1206.51978 -209.72438 -93.52547 -63.05556 -657.54406
Hartree 740.71294 1598.14461 595.27739 -59.14830 -38.06925 -455.98478
E(xc) -203.28115 -202.71056 -203.64326 -0.20122 -0.04155 -0.58411
Local -1288.83330 -3356.68022 -978.52228 147.09841 100.49431 1095.06228
n-local 14.87140 23.53203 24.70469 0.65302 -0.85663 0.76702
augment 7.47312 5.80039 6.85100 0.33458 -0.14787 0.78563
Kinetic 750.88348 722.80177 755.39816 5.12961 -0.95430 20.99863
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7546849 4.9408693 -2.1256352 0.3406377 -2.6308567 3.5006109
in kB -6.0156711 7.9161489 -3.4056445 0.5457620 -4.2150990 5.6085994
external PRESSURE = -0.5017222 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
-----------------------------------------------------------------------------------------------
-.310E+02 0.181E+03 0.606E+02 0.312E+02 -.199E+03 -.686E+02 0.148E+00 0.176E+02 0.780E+01 -.803E-04 -.955E-03 0.162E-03
-.921E+02 -.448E+02 0.149E+03 0.954E+02 0.421E+02 -.166E+03 -.399E+01 0.351E+01 0.171E+02 0.406E-03 0.840E-04 -.518E-03
0.437E+02 0.702E+02 -.158E+03 -.346E+02 -.763E+02 0.170E+03 -.809E+01 0.274E+01 -.124E+02 -.420E-03 -.308E-03 -.178E-03
0.483E+02 -.174E+03 0.418E+02 -.449E+02 0.196E+03 -.628E+02 -.100E+01 -.194E+02 0.168E+02 -.138E-03 0.938E-03 0.498E-03
0.112E+03 0.141E+03 -.130E+02 -.115E+03 -.143E+03 0.137E+02 0.306E+01 0.207E+01 -.447E+00 0.540E-03 -.127E-02 -.804E-03
-.163E+03 0.722E+02 0.304E+02 0.166E+03 -.752E+02 -.293E+02 -.364E+01 0.187E+01 -.598E+00 -.659E-03 0.477E-04 0.182E-03
0.107E+03 -.650E+02 -.158E+03 -.107E+03 0.681E+02 0.155E+03 -.119E+01 -.189E+01 0.417E+01 -.538E-03 0.113E-02 0.399E-03
0.475E+01 -.137E+03 0.389E+02 0.904E+01 0.142E+03 -.404E+02 -.152E+02 -.621E+01 0.478E+01 0.342E-03 -.287E-03 -.145E-03
0.920E+01 0.415E+02 -.303E+02 -.916E+01 -.442E+02 0.324E+02 -.496E-02 0.255E+01 -.203E+01 -.399E-04 -.168E-03 0.153E-04
0.452E+02 0.161E+02 0.269E+02 -.478E+02 -.162E+02 -.290E+02 0.252E+01 0.613E-01 0.199E+01 -.332E-04 -.125E-03 0.265E-04
-.309E+02 0.275E+02 0.365E+02 0.324E+02 -.291E+02 -.391E+02 -.134E+01 0.170E+01 0.249E+01 -.495E-05 -.351E-04 -.526E-05
-.441E+02 0.536E+01 -.300E+02 0.462E+02 -.501E+01 0.326E+02 -.202E+01 -.238E+00 -.252E+01 0.626E-04 0.737E-05 0.136E-03
0.533E+02 -.771E+01 -.138E+02 -.575E+02 0.781E+01 0.140E+02 0.326E+01 -.883E-01 0.140E+00 -.181E-03 0.681E-04 0.109E-03
-.895E+01 -.194E+02 -.502E+02 0.104E+02 0.205E+02 0.537E+02 -.144E+01 -.102E+01 -.267E+01 -.249E-04 0.150E-03 0.745E-04
0.861E+01 -.149E+02 0.210E+02 -.907E+01 0.148E+02 -.187E+02 0.557E-02 -.169E+00 0.730E+00 0.143E-04 0.612E-04 0.294E-04
-.105E+02 -.317E+02 0.382E+02 0.108E+02 0.353E+02 -.441E+02 -.747E+00 -.233E+01 0.325E+01 0.343E-04 0.375E-04 -.357E-04
-.321E+02 -.318E+02 -.222E+02 0.345E+02 0.339E+02 0.263E+02 -.176E+01 -.168E+01 -.281E+01 0.684E-04 0.649E-04 0.615E-04
0.118E+02 -.283E+02 -.302E+01 -.113E+02 0.276E+02 0.664E+00 0.198E+00 0.697E-01 -.750E+00 -.463E-05 0.109E-03 0.848E-04
-----------------------------------------------------------------------------------------------
0.313E+02 0.875E+00 -.350E+02 0.373E-13 0.320E-13 0.270E-13 -.313E+02 -.860E+00 0.350E+02 -.657E-03 -.450E-03 0.911E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70259 2.26194 4.87337 0.343134 0.201633 -0.252921
5.65298 4.58266 3.85693 -0.699371 0.894234 -0.277243
3.27736 3.65477 6.68323 1.016900 -3.314457 -0.404126
3.27531 6.07867 5.80271 2.387713 2.615814 -4.197684
3.32884 2.30109 5.77116 -0.185621 0.071520 0.252463
6.03870 3.08555 4.39963 -0.136304 -1.077032 0.501680
2.81733 5.12742 6.94501 -0.919536 1.222235 1.614607
5.19246 6.11003 4.14516 -1.435457 -1.569363 3.364130
3.33572 1.14146 6.68364 0.037494 -0.188443 0.058587
2.16955 2.27449 4.85163 -0.105154 -0.022495 -0.132148
6.64355 2.34278 3.27841 0.062935 0.020504 -0.163577
6.96676 3.21597 5.54689 0.092353 0.111894 0.064983
1.36676 5.14833 6.93506 -0.974539 0.008811 0.374895
3.44256 5.56491 8.19335 0.021119 0.047423 0.780632
3.45149 8.20546 3.77493 -0.455939 -0.235898 3.031902
5.38779 6.85644 3.02845 -0.387188 1.325780 -2.734317
5.88947 6.73370 5.20278 0.632649 0.462650 1.224269
3.16165 8.03949 5.33824 0.704812 -0.574810 -3.106131
-----------------------------------------------------------------------------------
total drift: 0.017417 0.014626 -0.011451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -84.5370447854 eV
energy without entropy= -84.5486492227 energy(sigma->0) = -84.54091293
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.238 2.975 0.005 4.218
3 1.237 3.017 0.005 4.260
4 1.263 2.851 0.006 4.120
5 0.673 0.967 0.313 1.953
6 0.675 0.965 0.309 1.949
7 0.695 1.067 0.408 2.171
8 0.713 0.902 0.212 1.827
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.159 0.001 0.000 0.159
14 0.157 0.001 0.000 0.158
15 0.104 0.000 0.000 0.104
16 0.165 0.001 0.000 0.166
17 0.159 0.001 0.000 0.159
18 0.085 0.000 0.000 0.086
--------------------------------------------------
tot 9.17 15.73 1.26 26.16
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): 162.473
User time (sec): 161.193
System time (sec): 1.280
Elapsed time (sec): 162.695
Maximum memory used (kb): 888588.
Average memory used (kb): N/A
Minor page faults: 181678
Major page faults: 0
Voluntary context switches: 3183