./iterations/neb0_image04_iter40_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 22:20:06
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 0.230 0.483- 5 1.63 6 1.63
2 0.525 0.477 0.399- 6 1.64 8 1.65
3 0.334 0.374 0.659- 7 1.62 5 1.65
4 0.334 0.616 0.578- 18 0.98 7 1.62
5 0.333 0.235 0.571- 9 1.47 10 1.48 1 1.63 3 1.65
6 0.590 0.331 0.438- 11 1.47 12 1.47 1 1.63 2 1.64
7 0.279 0.522 0.697- 14 1.51 13 1.51 4 1.62 3 1.62
8 0.520 0.642 0.403- 16 1.47 17 1.49 15 1.53 2 1.65
9 0.331 0.120 0.663- 5 1.47
10 0.215 0.233 0.482- 5 1.48
11 0.657 0.259 0.328- 6 1.47
12 0.687 0.338 0.548- 6 1.47
13 0.128 0.525 0.704- 7 1.51
14 0.340 0.564 0.829- 7 1.51
15 0.393 0.727 0.403- 8 1.53
16 0.571 0.688 0.272- 8 1.47
17 0.590 0.687 0.527- 8 1.49
18 0.313 0.706 0.547- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470191160 0.230323030 0.482781390
0.524623670 0.476909900 0.399389630
0.333515490 0.373549490 0.659053540
0.334128650 0.615822490 0.577603290
0.333328690 0.234591410 0.570583850
0.589883160 0.331414570 0.437585690
0.279024220 0.521622780 0.697436540
0.520363990 0.641885280 0.402837190
0.330916870 0.120051810 0.663326080
0.215087730 0.233240130 0.482042950
0.656719000 0.259208610 0.328167180
0.687435710 0.337763400 0.547773470
0.128077510 0.524620980 0.704008850
0.340438980 0.563871170 0.828588870
0.393173740 0.726856680 0.403475540
0.570723430 0.687697220 0.272224850
0.589896050 0.686815540 0.527002460
0.312558070 0.706273490 0.547176650
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)
0.47019116 0.23032303 0.48278139
0.52462367 0.47690990 0.39938963
0.33351549 0.37354949 0.65905354
0.33412865 0.61582249 0.57760329
0.33332869 0.23459141 0.57058385
0.58988316 0.33141457 0.43758569
0.27902422 0.52162278 0.69743654
0.52036399 0.64188528 0.40283719
0.33091687 0.12005181 0.66332608
0.21508773 0.23324013 0.48204295
0.65671900 0.25920861 0.32816718
0.68743571 0.33776340 0.54777347
0.12807751 0.52462098 0.70400885
0.34043898 0.56387117 0.82858887
0.39317374 0.72685668 0.40347554
0.57072343 0.68769722 0.27222485
0.58989605 0.68681554 0.52700246
0.31255807 0.70627349 0.54717665
position of ions in cartesian coordinates (Angst):
4.70191160 2.30323030 4.82781390
5.24623670 4.76909900 3.99389630
3.33515490 3.73549490 6.59053540
3.34128650 6.15822490 5.77603290
3.33328690 2.34591410 5.70583850
5.89883160 3.31414570 4.37585690
2.79024220 5.21622780 6.97436540
5.20363990 6.41885280 4.02837190
3.30916870 1.20051810 6.63326080
2.15087730 2.33240130 4.82042950
6.56719000 2.59208610 3.28167180
6.87435710 3.37763400 5.47773470
1.28077510 5.24620980 7.04008850
3.40438980 5.63871170 8.28588870
3.93173740 7.26856680 4.03475540
5.70723430 6.87697220 2.72224850
5.89896050 6.86815540 5.27002460
3.12558070 7.06273490 5.47176650
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4063 (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) : 0.3732294E+03 (-0.1433054E+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 = 1078.58608400
-Hartree energ DENC = -2867.74694061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45179350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01359994
eigenvalues EBANDS = -270.77270763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.22944731 eV
energy without entropy = 373.24304725 energy(sigma->0) = 373.23398062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3683705E+03 (-0.3564231E+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 = 1078.58608400
-Hartree energ DENC = -2867.74694061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45179350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00501953
eigenvalues EBANDS = -639.16179018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.85898423 eV
energy without entropy = 4.85396470 energy(sigma->0) = 4.85731105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9968593E+02 (-0.9934185E+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 = 1078.58608400
-Hartree energ DENC = -2867.74694061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45179350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03173305
eigenvalues EBANDS = -738.87443721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.82694928 eV
energy without entropy = -94.85868233 energy(sigma->0) = -94.83752696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4733847E+01 (-0.4715079E+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 = 1078.58608400
-Hartree energ DENC = -2867.74694061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45179350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03131816
eigenvalues EBANDS = -743.60786967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.56079663 eV
energy without entropy = -99.59211479 energy(sigma->0) = -99.57123601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.9262464E-01 (-0.9258734E-01)
number of electron 49.9999984 magnetization
augmentation part 2.6900136 magnetization
Broyden mixing:
rms(total) = 0.22522E+01 rms(broyden)= 0.22511E+01
rms(prec ) = 0.27589E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -2867.74694061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45179350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03109658
eigenvalues EBANDS = -743.70027273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65342126 eV
energy without entropy = -99.68451785 energy(sigma->0) = -99.66378679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8627308E+01 (-0.3006923E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1357074 magnetization
Broyden mixing:
rms(total) = 0.11752E+01 rms(broyden)= 0.11748E+01
rms(prec ) = 0.13112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -2971.05021964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11981041
PAW double counting = 3140.97624586 -3079.41639836
entropy T*S EENTRO = 0.03475810
eigenvalues EBANDS = -636.91154516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02611360 eV
energy without entropy = -91.06087171 energy(sigma->0) = -91.03769964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8730995E+00 (-0.1786714E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0424980 magnetization
Broyden mixing:
rms(total) = 0.48346E+00 rms(broyden)= 0.48339E+00
rms(prec ) = 0.59256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
1.1322 1.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -2998.82504966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25802996
PAW double counting = 4833.11841003 -4771.71020191
entropy T*S EENTRO = 0.03928595
eigenvalues EBANDS = -610.25472369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15301413 eV
energy without entropy = -90.19230008 energy(sigma->0) = -90.16610944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3980735E+00 (-0.5688222E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0678885 magnetization
Broyden mixing:
rms(total) = 0.17234E+00 rms(broyden)= 0.17231E+00
rms(prec ) = 0.23871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
2.1599 1.0942 1.0942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3013.98481425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47362605
PAW double counting = 5562.29256874 -5500.89304871
entropy T*S EENTRO = 0.03381191
eigenvalues EBANDS = -595.89831956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75494063 eV
energy without entropy = -89.78875254 energy(sigma->0) = -89.76621127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9098704E-01 (-0.1378542E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0682511 magnetization
Broyden mixing:
rms(total) = 0.54354E-01 rms(broyden)= 0.54305E-01
rms(prec ) = 0.10375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
2.2490 1.1152 1.1152 0.8093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3029.61662373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44184116
PAW double counting = 5867.04215847 -5805.69776925
entropy T*S EENTRO = 0.03838296
eigenvalues EBANDS = -581.09317839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66395358 eV
energy without entropy = -89.70233655 energy(sigma->0) = -89.67674791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1131587E-01 (-0.2239277E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0641037 magnetization
Broyden mixing:
rms(total) = 0.33178E-01 rms(broyden)= 0.33167E-01
rms(prec ) = 0.70717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
2.2737 1.7044 1.0470 1.0470 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3034.66810424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66863326
PAW double counting = 5899.49149847 -5838.15608894
entropy T*S EENTRO = 0.03597244
eigenvalues EBANDS = -576.24578389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65263771 eV
energy without entropy = -89.68861015 energy(sigma->0) = -89.66462852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3336824E-03 (-0.1190385E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0627140 magnetization
Broyden mixing:
rms(total) = 0.19485E-01 rms(broyden)= 0.19467E-01
rms(prec ) = 0.45042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
2.4024 2.4024 1.0799 1.0799 0.7861 0.7861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3039.95424636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82298861
PAW double counting = 5885.39370261 -5824.04152374
entropy T*S EENTRO = 0.03511544
eigenvalues EBANDS = -571.12957577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65230403 eV
energy without entropy = -89.68741947 energy(sigma->0) = -89.66400918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2623860E-02 (-0.2867375E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0620355 magnetization
Broyden mixing:
rms(total) = 0.11486E-01 rms(broyden)= 0.11480E-01
rms(prec ) = 0.27351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
2.6118 2.6118 1.2038 1.2038 1.0541 0.8424 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3043.11930140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89046065
PAW double counting = 5865.79352226 -5804.42535578
entropy T*S EENTRO = 0.03578078
eigenvalues EBANDS = -568.05126960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65492789 eV
energy without entropy = -89.69070867 energy(sigma->0) = -89.66685482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4470960E-02 (-0.3288769E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0645193 magnetization
Broyden mixing:
rms(total) = 0.99721E-02 rms(broyden)= 0.99678E-02
rms(prec ) = 0.18073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
3.0435 2.5301 1.7137 1.1121 1.1121 0.8931 0.8307 0.8307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3044.91110090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90182865
PAW double counting = 5850.05619268 -5788.67202407
entropy T*S EENTRO = 0.03564749
eigenvalues EBANDS = -566.29117789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65939885 eV
energy without entropy = -89.69504634 energy(sigma->0) = -89.67128135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3031377E-02 (-0.9129504E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0627604 magnetization
Broyden mixing:
rms(total) = 0.43603E-02 rms(broyden)= 0.43572E-02
rms(prec ) = 0.10139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6333
4.1019 2.5549 2.0530 1.1351 1.1351 1.1288 0.9388 0.8260 0.8260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3046.24842769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93202608
PAW double counting = 5852.42094791 -5791.03995459
entropy T*S EENTRO = 0.03582883
eigenvalues EBANDS = -564.98408595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66243023 eV
energy without entropy = -89.69825905 energy(sigma->0) = -89.67437317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3108775E-02 (-0.7260549E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0622365 magnetization
Broyden mixing:
rms(total) = 0.41418E-02 rms(broyden)= 0.41387E-02
rms(prec ) = 0.68844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
4.6787 2.5555 2.3474 1.1593 1.1593 0.9773 0.8211 0.8211 1.0158 1.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3046.90695245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93405469
PAW double counting = 5852.09446011 -5790.71242172
entropy T*S EENTRO = 0.03560068
eigenvalues EBANDS = -564.33151552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66553900 eV
energy without entropy = -89.70113968 energy(sigma->0) = -89.67740590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.1594176E-02 (-0.1764214E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0625174 magnetization
Broyden mixing:
rms(total) = 0.19011E-02 rms(broyden)= 0.18996E-02
rms(prec ) = 0.38319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7569
5.7013 2.7011 2.3039 1.5854 1.1242 1.1242 1.0951 1.0951 0.9510 0.8225
0.8225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3047.04788279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93195950
PAW double counting = 5852.27713670 -5790.89526440
entropy T*S EENTRO = 0.03567232
eigenvalues EBANDS = -564.18998969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66713318 eV
energy without entropy = -89.70280550 energy(sigma->0) = -89.67902395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1315944E-02 (-0.2149909E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0630413 magnetization
Broyden mixing:
rms(total) = 0.19274E-02 rms(broyden)= 0.19260E-02
rms(prec ) = 0.28452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
6.1798 2.8954 2.4155 1.9289 1.0201 1.0201 1.1134 1.1134 0.9422 0.9422
0.8252 0.8252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3047.03933648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92311269
PAW double counting = 5850.38031981 -5788.99791818
entropy T*S EENTRO = 0.03561964
eigenvalues EBANDS = -564.19148180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66844912 eV
energy without entropy = -89.70406876 energy(sigma->0) = -89.68032234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4805344E-03 (-0.3339009E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0629057 magnetization
Broyden mixing:
rms(total) = 0.10696E-02 rms(broyden)= 0.10695E-02
rms(prec ) = 0.15946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
6.6664 3.0205 2.3835 2.1058 1.5739 1.1633 1.1633 1.1196 1.1196 0.8268
0.8268 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3047.07545690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92373530
PAW double counting = 5852.08158010 -5790.69952157
entropy T*S EENTRO = 0.03560647
eigenvalues EBANDS = -564.15610825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66892965 eV
energy without entropy = -89.70453612 energy(sigma->0) = -89.68079848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3656308E-03 (-0.1013670E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0625368 magnetization
Broyden mixing:
rms(total) = 0.14335E-02 rms(broyden)= 0.14323E-02
rms(prec ) = 0.18676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
6.9935 3.6475 2.3836 2.3836 1.7814 1.0802 1.0802 1.0910 1.0910 0.9000
0.8083 0.8083 0.8372 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3047.08120566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92406496
PAW double counting = 5853.25861165 -5791.87635037
entropy T*S EENTRO = 0.03563029
eigenvalues EBANDS = -564.15128135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66929529 eV
energy without entropy = -89.70492558 energy(sigma->0) = -89.68117205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.6207399E-04 (-0.9349622E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0626332 magnetization
Broyden mixing:
rms(total) = 0.91169E-03 rms(broyden)= 0.91160E-03
rms(prec ) = 0.11680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
7.4107 3.9608 2.4588 2.4588 1.6867 1.0146 1.0146 1.0299 1.0299 1.0540
1.0540 0.8226 0.8226 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3047.05767415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92272792
PAW double counting = 5852.89992506 -5791.51743801
entropy T*S EENTRO = 0.03562641
eigenvalues EBANDS = -564.17375978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66935736 eV
energy without entropy = -89.70498377 energy(sigma->0) = -89.68123283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3585057E-04 (-0.1726091E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0627777 magnetization
Broyden mixing:
rms(total) = 0.23508E-03 rms(broyden)= 0.23364E-03
rms(prec ) = 0.35112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8326
7.4720 4.2232 2.5106 2.5106 1.7171 0.9855 0.9855 1.0397 1.0397 1.1470
1.1470 1.0023 1.0023 0.8924 0.8235 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3047.04927825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92232265
PAW double counting = 5852.52959429 -5791.14710922
entropy T*S EENTRO = 0.03561962
eigenvalues EBANDS = -564.18177750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66939321 eV
energy without entropy = -89.70501283 energy(sigma->0) = -89.68126642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.4196407E-04 (-0.5898666E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0627469 magnetization
Broyden mixing:
rms(total) = 0.21515E-03 rms(broyden)= 0.21499E-03
rms(prec ) = 0.29383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8675
7.7412 4.5706 2.7551 2.3325 1.8943 1.8943 0.9707 0.9707 1.0768 1.0768
1.0924 1.0924 0.8248 0.8248 0.9074 0.9074 0.8162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3047.05042850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92260879
PAW double counting = 5852.20872982 -5790.82643188
entropy T*S EENTRO = 0.03562004
eigenvalues EBANDS = -564.18076863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66943517 eV
energy without entropy = -89.70505522 energy(sigma->0) = -89.68130852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1908511E-04 (-0.2445684E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0627575 magnetization
Broyden mixing:
rms(total) = 0.23959E-03 rms(broyden)= 0.23956E-03
rms(prec ) = 0.30601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
7.8655 4.8160 2.9090 2.3343 2.3343 1.8388 1.0254 1.0254 1.1129 1.1129
1.1122 1.1122 0.8232 0.8232 0.9538 0.9538 0.9213 0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3047.04856290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92261487
PAW double counting = 5852.12105659 -5790.73876611
entropy T*S EENTRO = 0.03561780
eigenvalues EBANDS = -564.18264969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66945426 eV
energy without entropy = -89.70507206 energy(sigma->0) = -89.68132686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.4442666E-05 (-0.9594544E-07)
number of electron 49.9999987 magnetization
augmentation part 2.0627575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.58608400
-Hartree energ DENC = -3047.04962420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92265510
PAW double counting = 5852.21923425 -5790.83691901
entropy T*S EENTRO = 0.03561850
eigenvalues EBANDS = -564.18165853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66945870 eV
energy without entropy = -89.70507720 energy(sigma->0) = -89.68133153
--------------------------------------------------------------------------------------------------------
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 -79.6589 2 -79.7133 3 -79.6554 4 -79.8455 5 -93.1015
6 -93.0406 7 -92.9936 8 -92.6982 9 -39.7942 10 -39.7588
11 -39.6481 12 -39.6269 13 -39.4339 14 -39.3826 15 -39.3392
16 -39.4360 17 -39.5066 18 -44.0449
E-fermi : -5.7302 XC(G=0): -2.6104 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4341 2.00000
2 -24.1019 2.00000
3 -23.6822 2.00000
4 -23.3459 2.00000
5 -14.2802 2.00000
6 -13.5285 2.00000
7 -12.9112 2.00000
8 -11.5422 2.00000
9 -10.5029 2.00000
10 -10.0870 2.00000
11 -9.4968 2.00000
12 -9.3828 2.00000
13 -8.9729 2.00000
14 -8.8102 2.00000
15 -8.3411 2.00000
16 -8.2753 2.00000
17 -7.9469 2.00000
18 -7.2990 2.00000
19 -7.1412 2.00000
20 -7.0430 2.00000
21 -6.8561 2.00000
22 -6.2786 2.00073
23 -6.0388 2.05143
24 -5.9077 2.01832
25 -5.8707 1.92122
26 -0.0562 0.00000
27 0.1432 0.00000
28 0.4521 0.00000
29 0.6347 0.00000
30 0.9361 0.00000
31 1.1440 0.00000
32 1.3461 0.00000
33 1.5104 0.00000
34 1.6178 0.00000
35 1.7465 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4344 2.00000
2 -24.1026 2.00000
3 -23.6827 2.00000
4 -23.3464 2.00000
5 -14.2805 2.00000
6 -13.5288 2.00000
7 -12.9115 2.00000
8 -11.5428 2.00000
9 -10.5019 2.00000
10 -10.0875 2.00000
11 -9.4992 2.00000
12 -9.3828 2.00000
13 -8.9730 2.00000
14 -8.8094 2.00000
15 -8.3416 2.00000
16 -8.2760 2.00000
17 -7.9481 2.00000
18 -7.2997 2.00000
19 -7.1425 2.00000
20 -7.0451 2.00000
21 -6.8570 2.00000
22 -6.2791 2.00073
23 -6.0333 2.05393
24 -5.9094 2.02130
25 -5.8771 1.94254
26 0.0274 0.00000
27 0.2520 0.00000
28 0.4694 0.00000
29 0.6643 0.00000
30 0.7194 0.00000
31 1.0484 0.00000
32 1.1802 0.00000
33 1.4316 0.00000
34 1.6633 0.00000
35 1.7384 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4345 2.00000
2 -24.1024 2.00000
3 -23.6828 2.00000
4 -23.3464 2.00000
5 -14.2795 2.00000
6 -13.5291 2.00000
7 -12.9135 2.00000
8 -11.5425 2.00000
9 -10.4982 2.00000
10 -10.0878 2.00000
11 -9.4979 2.00000
12 -9.3901 2.00000
13 -8.9723 2.00000
14 -8.8094 2.00000
15 -8.3419 2.00000
16 -8.2786 2.00000
17 -7.9474 2.00000
18 -7.3008 2.00000
19 -7.1353 2.00000
20 -7.0433 2.00000
21 -6.8538 2.00000
22 -6.2788 2.00073
23 -6.0424 2.04978
24 -5.9104 2.02299
25 -5.8670 1.90826
26 -0.0710 0.00000
27 0.2042 0.00000
28 0.3794 0.00000
29 0.6609 0.00000
30 0.9827 0.00000
31 1.0825 0.00000
32 1.1454 0.00000
33 1.5451 0.00000
34 1.6047 0.00000
35 1.6889 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4346 2.00000
2 -24.1024 2.00000
3 -23.6828 2.00000
4 -23.3463 2.00000
5 -14.2805 2.00000
6 -13.5287 2.00000
7 -12.9116 2.00000
8 -11.5428 2.00000
9 -10.5027 2.00000
10 -10.0875 2.00000
11 -9.4973 2.00000
12 -9.3828 2.00000
13 -8.9741 2.00000
14 -8.8107 2.00000
15 -8.3408 2.00000
16 -8.2767 2.00000
17 -7.9482 2.00000
18 -7.2992 2.00000
19 -7.1423 2.00000
20 -7.0441 2.00000
21 -6.8555 2.00000
22 -6.2795 2.00072
23 -6.0407 2.05053
24 -5.9054 2.01396
25 -5.8732 1.92995
26 -0.0105 0.00000
27 0.2163 0.00000
28 0.4447 0.00000
29 0.6310 0.00000
30 0.8118 0.00000
31 1.2579 0.00000
32 1.2695 0.00000
33 1.3567 0.00000
34 1.5440 0.00000
35 1.7811 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4344 2.00000
2 -24.1025 2.00000
3 -23.6826 2.00000
4 -23.3463 2.00000
5 -14.2796 2.00000
6 -13.5291 2.00000
7 -12.9135 2.00000
8 -11.5426 2.00000
9 -10.4969 2.00000
10 -10.0880 2.00000
11 -9.4999 2.00000
12 -9.3896 2.00000
13 -8.9718 2.00000
14 -8.8081 2.00000
15 -8.3418 2.00000
16 -8.2787 2.00000
17 -7.9479 2.00000
18 -7.3004 2.00000
19 -7.1354 2.00000
20 -7.0447 2.00000
21 -6.8541 2.00000
22 -6.2786 2.00073
23 -6.0363 2.05257
24 -5.9121 2.02598
25 -5.8724 1.92729
26 -0.0065 0.00000
27 0.2855 0.00000
28 0.5033 0.00000
29 0.5502 0.00000
30 0.8203 0.00000
31 1.1286 0.00000
32 1.2467 0.00000
33 1.2864 0.00000
34 1.5080 0.00000
35 1.6683 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4344 2.00000
2 -24.1025 2.00000
3 -23.6828 2.00000
4 -23.3464 2.00000
5 -14.2795 2.00000
6 -13.5290 2.00000
7 -12.9135 2.00000
8 -11.5426 2.00000
9 -10.4977 2.00000
10 -10.0879 2.00000
11 -9.4981 2.00000
12 -9.3897 2.00000
13 -8.9730 2.00000
14 -8.8093 2.00000
15 -8.3410 2.00000
16 -8.2795 2.00000
17 -7.9477 2.00000
18 -7.3002 2.00000
19 -7.1356 2.00000
20 -7.0438 2.00000
21 -6.8525 2.00000
22 -6.2790 2.00073
23 -6.0437 2.04915
24 -5.9076 2.01813
25 -5.8688 1.91483
26 -0.0514 0.00000
27 0.2146 0.00000
28 0.4861 0.00000
29 0.6874 0.00000
30 0.9013 0.00000
31 1.0219 0.00000
32 1.2607 0.00000
33 1.4334 0.00000
34 1.4833 0.00000
35 1.6198 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4345 2.00000
2 -24.1024 2.00000
3 -23.6827 2.00000
4 -23.3464 2.00000
5 -14.2805 2.00000
6 -13.5287 2.00000
7 -12.9116 2.00000
8 -11.5429 2.00000
9 -10.5015 2.00000
10 -10.0876 2.00000
11 -9.4994 2.00000
12 -9.3824 2.00000
13 -8.9736 2.00000
14 -8.8093 2.00000
15 -8.3407 2.00000
16 -8.2770 2.00000
17 -7.9486 2.00000
18 -7.2991 2.00000
19 -7.1424 2.00000
20 -7.0454 2.00000
21 -6.8558 2.00000
22 -6.2791 2.00073
23 -6.0346 2.05336
24 -5.9067 2.01640
25 -5.8791 1.94868
26 0.0328 0.00000
27 0.3131 0.00000
28 0.5382 0.00000
29 0.6268 0.00000
30 0.8075 0.00000
31 1.0064 0.00000
32 1.2395 0.00000
33 1.3499 0.00000
34 1.5203 0.00000
35 1.6746 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4341 2.00000
2 -24.1020 2.00000
3 -23.6823 2.00000
4 -23.3460 2.00000
5 -14.2794 2.00000
6 -13.5287 2.00000
7 -12.9132 2.00000
8 -11.5424 2.00000
9 -10.4963 2.00000
10 -10.0877 2.00000
11 -9.4997 2.00000
12 -9.3890 2.00000
13 -8.9722 2.00000
14 -8.8077 2.00000
15 -8.3405 2.00000
16 -8.2793 2.00000
17 -7.9480 2.00000
18 -7.2995 2.00000
19 -7.1350 2.00000
20 -7.0443 2.00000
21 -6.8524 2.00000
22 -6.2781 2.00075
23 -6.0372 2.05214
24 -5.9091 2.02081
25 -5.8734 1.93058
26 -0.0013 0.00000
27 0.2991 0.00000
28 0.5424 0.00000
29 0.5767 0.00000
30 0.9371 0.00000
31 1.1483 0.00000
32 1.2658 0.00000
33 1.2982 0.00000
34 1.4266 0.00000
35 1.6236 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
13.672 -16.751 -0.050 -0.021 0.010 0.063 0.027 -0.013
-16.751 20.554 0.064 0.027 -0.013 -0.080 -0.034 0.016
-0.050 0.064 -10.249 0.016 -0.041 12.659 -0.022 0.055
-0.021 0.027 0.016 -10.245 0.061 -0.022 12.654 -0.082
0.010 -0.013 -0.041 0.061 -10.330 0.055 -0.082 12.767
0.063 -0.080 12.659 -0.022 0.055 -15.555 0.029 -0.074
0.027 -0.034 -0.022 12.654 -0.082 0.029 -15.547 0.110
-0.013 0.016 0.055 -0.082 12.767 -0.074 0.110 -15.700
total augmentation occupancy for first ion, spin component: 1
3.033 0.584 0.179 0.074 -0.033 0.072 0.030 -0.014
0.584 0.145 0.161 0.068 -0.033 0.033 0.014 -0.006
0.179 0.161 2.301 -0.026 0.081 0.297 -0.021 0.056
0.074 0.068 -0.026 2.303 -0.130 -0.020 0.292 -0.084
-0.033 -0.033 0.081 -0.130 2.464 0.056 -0.085 0.406
0.072 0.033 0.297 -0.020 0.056 0.043 -0.006 0.016
0.030 0.014 -0.021 0.292 -0.085 -0.006 0.043 -0.024
-0.014 -0.006 0.056 -0.084 0.406 0.016 -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 -53.59568 1284.95394 -152.77431 -83.90123 -94.76937 -694.92705
Hartree 725.23219 1647.65050 674.17331 -52.37842 -47.79115 -490.96882
E(xc) -204.77959 -203.75805 -204.87622 -0.06325 -0.19547 -0.50234
Local -1261.96309 -3471.20706 -1117.58930 131.08730 133.92641 1172.26253
n-local 14.72011 16.50676 16.46975 -1.79157 -0.36238 0.32043
augment 8.14493 5.85666 8.23833 0.57743 0.46482 0.42952
Kinetic 763.72868 709.48641 769.48835 9.04302 7.14150 10.75084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9793908 -2.9777781 0.6629656 2.5732883 -1.5856451 -2.6348962
in kB -1.5691577 -4.7709286 1.0621884 4.1228641 -2.5404847 -4.2215709
external PRESSURE = -1.7592993 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
-----------------------------------------------------------------------------------------------
-.458E+02 0.205E+03 0.656E+02 0.499E+02 -.226E+03 -.743E+02 -.439E+01 0.201E+02 0.866E+01 0.137E-03 -.578E-03 -.131E-04
-.568E+02 -.386E+02 0.144E+03 0.452E+02 0.352E+02 -.152E+03 0.115E+02 0.332E+01 0.782E+01 0.454E-03 0.275E-03 -.640E-04
0.466E+02 0.661E+02 -.160E+03 -.350E+02 -.694E+02 0.169E+03 -.117E+02 0.279E+01 -.893E+01 -.118E-03 -.237E-03 0.325E-03
0.548E+02 -.141E+03 -.396E+01 -.353E+02 0.124E+03 -.931E+01 -.195E+02 0.173E+02 0.129E+02 -.304E-03 0.272E-03 0.433E-03
0.121E+03 0.146E+03 -.186E+02 -.123E+03 -.148E+03 0.182E+02 0.198E+01 0.252E+01 0.683E+00 0.569E-04 -.159E-03 -.100E-04
-.176E+03 0.537E+02 0.458E+02 0.180E+03 -.567E+02 -.448E+02 -.380E+01 0.304E+01 -.103E+01 0.201E-03 -.472E-03 0.349E-04
0.114E+03 -.588E+02 -.159E+03 -.115E+03 0.605E+02 0.161E+03 0.100E+01 -.168E+01 -.741E+00 -.190E-03 -.177E-03 0.414E-03
-.512E+02 -.143E+03 0.624E+02 0.541E+02 0.149E+03 -.635E+02 -.324E+01 -.539E+01 0.142E+01 0.157E-03 0.576E-03 -.119E-03
0.103E+02 0.417E+02 -.303E+02 -.104E+02 -.444E+02 0.325E+02 0.528E-01 0.252E+01 -.206E+01 -.548E-05 -.255E-04 -.273E-04
0.464E+02 0.170E+02 0.260E+02 -.491E+02 -.170E+02 -.281E+02 0.258E+01 0.217E-01 0.193E+01 -.936E-05 -.393E-04 0.125E-04
-.337E+02 0.248E+02 0.371E+02 0.353E+02 -.263E+02 -.400E+02 -.150E+01 0.170E+01 0.236E+01 0.322E-04 -.673E-04 0.387E-05
-.471E+02 0.555E+01 -.278E+02 0.494E+02 -.513E+01 0.305E+02 -.215E+01 -.506E-01 -.241E+01 0.360E-04 -.397E-04 -.164E-04
0.502E+02 -.687E+01 -.156E+02 -.529E+02 0.690E+01 0.157E+02 0.302E+01 -.611E-01 -.133E+00 -.128E-05 -.129E-04 0.388E-04
-.693E+01 -.173E+02 -.490E+02 0.802E+01 0.179E+02 0.514E+02 -.126E+01 -.871E+00 -.265E+01 -.268E-04 0.520E-05 0.164E-04
0.194E+02 -.380E+02 0.250E+02 -.212E+02 0.392E+02 -.256E+02 0.220E+01 -.161E+01 0.113E+00 0.869E-04 0.897E-04 -.486E-04
-.181E+02 -.241E+02 0.395E+02 0.197E+02 0.251E+02 -.426E+02 -.959E+00 -.104E+01 0.285E+01 0.399E-05 0.759E-04 0.208E-04
-.343E+02 -.291E+02 -.242E+02 0.360E+02 0.301E+02 0.266E+02 -.135E+01 -.920E+00 -.264E+01 -.891E-05 0.645E-04 -.581E-04
0.337E+02 -.977E+02 0.223E+02 -.355E+02 0.105E+03 -.246E+02 0.160E+01 -.743E+01 0.271E+01 -.438E-04 0.310E-03 -.729E-04
-----------------------------------------------------------------------------------------------
0.258E+02 -.342E+02 -.209E+02 -.782E-13 -.284E-13 0.142E-13 -.258E+02 0.342E+02 0.209E+02 0.458E-03 -.139E-03 0.869E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70191 2.30323 4.82781 -0.236737 -0.432858 -0.053419
5.24624 4.76910 3.99390 -0.000017 -0.112743 -0.214459
3.33515 3.73549 6.59054 -0.041014 -0.556763 0.138080
3.34129 6.15822 5.77603 0.026951 0.604098 -0.351077
3.33329 2.34591 5.70584 -0.148154 0.495730 0.347933
5.89883 3.31415 4.37586 -0.001386 0.036975 -0.000223
2.79024 5.21623 6.97437 -0.613748 0.016925 1.003516
5.20364 6.41885 4.02837 -0.405897 0.694897 0.287367
3.30917 1.20052 6.63326 0.040818 -0.210145 0.128573
2.15088 2.33240 4.82043 -0.164594 -0.024946 -0.179545
6.56719 2.59209 3.28167 0.053791 0.214122 -0.519868
6.87436 3.37763 5.47773 0.157967 0.361128 0.318600
1.28078 5.24621 7.04009 0.310433 -0.032524 0.005939
3.40439 5.63871 8.28589 -0.170260 -0.191186 -0.241824
3.93174 7.26857 4.03476 0.341232 -0.376305 -0.562542
5.70723 6.87697 2.72225 0.652127 -0.030231 -0.238622
5.89896 6.86816 5.27002 0.330917 0.072135 -0.277324
3.12558 7.06273 5.47177 -0.132428 -0.528307 0.408895
-----------------------------------------------------------------------------------
total drift: 0.004932 0.005836 -0.012572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6694587019 eV
energy without entropy= -89.7050771985 energy(sigma->0) = -89.68133153
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.006 4.228
2 1.231 2.977 0.004 4.212
3 1.232 2.988 0.004 4.225
4 1.242 2.979 0.009 4.230
5 0.674 0.970 0.314 1.957
6 0.672 0.972 0.316 1.960
7 0.671 0.970 0.320 1.961
8 0.680 0.956 0.211 1.846
9 0.154 0.001 0.000 0.155
10 0.154 0.001 0.000 0.154
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.152 0.001 0.000 0.153
16 0.154 0.001 0.000 0.154
17 0.150 0.001 0.000 0.151
18 0.147 0.006 0.000 0.154
--------------------------------------------------
tot 9.16 15.81 1.18 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.391
User time (sec): 160.483
System time (sec): 0.908
Elapsed time (sec): 161.580
Maximum memory used (kb): 884648.
Average memory used (kb): N/A
Minor page faults: 150699
Major page faults: 0
Voluntary context switches: 4074