iterations/neb0_image04_iter39_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 22:17:14
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 0.373 0.659- 7 1.63 5 1.64
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 1.64
6 0.590 0.331 0.438- 11 1.47 12 1.47 1 1.63 2 1.64
7 0.279 0.522 0.698- 14 1.51 13 1.51 4 1.62 3 1.63
8 0.520 0.642 0.403- 16 1.48 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 0.688 0.337 0.548- 6 1.47
13 0.128 0.524 0.704- 7 1.51
14 0.340 0.564 0.828- 7 1.51
15 0.393 0.727 0.403- 8 1.53
16 0.571 0.688 0.272- 8 1.48
17 0.590 0.686 0.527- 8 1.49
18 0.313 0.707 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)
0.470239100 0.230304010 0.482831280
0.524960480 0.477135530 0.399214140
0.333588930 0.373451230 0.658763450
0.334019870 0.616166160 0.577538460
0.333329240 0.234734390 0.570708980
0.589968760 0.331332750 0.437522650
0.278930040 0.521877440 0.697623690
0.519817250 0.642072730 0.402919120
0.330877590 0.119949710 0.663240760
0.215188180 0.233259530 0.482058660
0.657024050 0.258536960 0.328294320
0.687610820 0.337354310 0.547874430
0.128245650 0.524383830 0.704071880
0.340424260 0.563687810 0.828479680
0.393091980 0.727159610 0.403492720
0.570532610 0.687801820 0.272104710
0.589532940 0.686452110 0.527048180
0.312704390 0.706858030 0.547270910
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)
0.47023910 0.23030401 0.48283128
0.52496048 0.47713553 0.39921414
0.33358893 0.37345123 0.65876345
0.33401987 0.61616616 0.57753846
0.33332924 0.23473439 0.57070898
0.58996876 0.33133275 0.43752265
0.27893004 0.52187744 0.69762369
0.51981725 0.64207273 0.40291912
0.33087759 0.11994971 0.66324076
0.21518818 0.23325953 0.48205866
0.65702405 0.25853696 0.32829432
0.68761082 0.33735431 0.54787443
0.12824565 0.52438383 0.70407188
0.34042426 0.56368781 0.82847968
0.39309198 0.72715961 0.40349272
0.57053261 0.68780182 0.27210471
0.58953294 0.68645211 0.52704818
0.31270439 0.70685803 0.54727091
position of ions in cartesian coordinates (Angst):
4.70239100 2.30304010 4.82831280
5.24960480 4.77135530 3.99214140
3.33588930 3.73451230 6.58763450
3.34019870 6.16166160 5.77538460
3.33329240 2.34734390 5.70708980
5.89968760 3.31332750 4.37522650
2.78930040 5.21877440 6.97623690
5.19817250 6.42072730 4.02919120
3.30877590 1.19949710 6.63240760
2.15188180 2.33259530 4.82058660
6.57024050 2.58536960 3.28294320
6.87610820 3.37354310 5.47874430
1.28245650 5.24383830 7.04071880
3.40424260 5.63687810 8.28479680
3.93091980 7.27159610 4.03492720
5.70532610 6.87801820 2.72104710
5.89532940 6.86452110 5.27048180
3.12704390 7.06858030 5.47270910
--------------------------------------------------------------------------------------------------------
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 1337
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) : 0.3730354E+03 (-0.1432934E+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 = 1076.87081675
-Hartree energ DENC = -2866.33643675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44042554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01370168
eigenvalues EBANDS = -270.65054707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.03537478 eV
energy without entropy = 373.04907646 energy(sigma->0) = 373.03994200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3681951E+03 (-0.3562401E+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 = 1076.87081675
-Hartree energ DENC = -2866.33643675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44042554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00498351
eigenvalues EBANDS = -638.86435757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.84024947 eV
energy without entropy = 4.83526596 energy(sigma->0) = 4.83858830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9971841E+02 (-0.9937372E+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 = 1076.87081675
-Hartree energ DENC = -2866.33643675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44042554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03243900
eigenvalues EBANDS = -738.61022306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.87816053 eV
energy without entropy = -94.91059953 energy(sigma->0) = -94.88897353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4676498E+01 (-0.4657519E+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 = 1076.87081675
-Hartree energ DENC = -2866.33643675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44042554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03192597
eigenvalues EBANDS = -743.28620815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.55465864 eV
energy without entropy = -99.58658462 energy(sigma->0) = -99.56530063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.9180952E-01 (-0.9177223E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6894663 magnetization
Broyden mixing:
rms(total) = 0.22502E+01 rms(broyden)= 0.22491E+01
rms(prec ) = 0.27572E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -2866.33643675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44042554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03167923
eigenvalues EBANDS = -743.37777092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64646816 eV
energy without entropy = -99.67814739 energy(sigma->0) = -99.65702790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8620346E+01 (-0.3007837E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1346112 magnetization
Broyden mixing:
rms(total) = 0.11734E+01 rms(broyden)= 0.11730E+01
rms(prec ) = 0.13095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
1.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -2969.59606373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10646747
PAW double counting = 3137.92459809 -3076.36255629
entropy T*S EENTRO = 0.03479076
eigenvalues EBANDS = -636.63932684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02612260 eV
energy without entropy = -91.06091336 energy(sigma->0) = -91.03771952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8730758E+00 (-0.1777032E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0421792 magnetization
Broyden mixing:
rms(total) = 0.48332E+00 rms(broyden)= 0.48325E+00
rms(prec ) = 0.59238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
1.1311 1.4117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -2997.25733537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23854181
PAW double counting = 4822.99878930 -4761.58659634
entropy T*S EENTRO = 0.03926561
eigenvalues EBANDS = -610.09167979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15304684 eV
energy without entropy = -90.19231245 energy(sigma->0) = -90.16613538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3997282E+00 (-0.5758608E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0669725 magnetization
Broyden mixing:
rms(total) = 0.17003E+00 rms(broyden)= 0.17001E+00
rms(prec ) = 0.23622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
2.1616 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3012.54762125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46373836
PAW double counting = 5556.92474805 -5495.52156335
entropy T*S EENTRO = 0.03359293
eigenvalues EBANDS = -595.61218135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75331865 eV
energy without entropy = -89.78691158 energy(sigma->0) = -89.76451630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8993394E-01 (-0.1335022E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0670011 magnetization
Broyden mixing:
rms(total) = 0.53675E-01 rms(broyden)= 0.53625E-01
rms(prec ) = 0.10290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
2.2486 1.1183 1.1183 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3028.31885876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43631025
PAW double counting = 5851.61192259 -5790.26293799
entropy T*S EENTRO = 0.03781726
eigenvalues EBANDS = -580.67360600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66338471 eV
energy without entropy = -89.70120198 energy(sigma->0) = -89.67599047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1093995E-01 (-0.1915495E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0632715 magnetization
Broyden mixing:
rms(total) = 0.32877E-01 rms(broyden)= 0.32868E-01
rms(prec ) = 0.70706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
2.3080 1.8035 1.0618 1.0618 0.7595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3033.12575322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65014860
PAW double counting = 5881.44225651 -5820.10104779
entropy T*S EENTRO = 0.03557865
eigenvalues EBANDS = -576.05959545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65244476 eV
energy without entropy = -89.68802341 energy(sigma->0) = -89.66430431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1556699E-03 (-0.1577748E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0623707 magnetization
Broyden mixing:
rms(total) = 0.21831E-01 rms(broyden)= 0.21806E-01
rms(prec ) = 0.45801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
2.3893 2.3893 1.0821 1.0821 0.7626 0.7626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3039.10840147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82719384
PAW double counting = 5869.37104923 -5808.01241860
entropy T*S EENTRO = 0.03428668
eigenvalues EBANDS = -570.26996671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65228909 eV
energy without entropy = -89.68657577 energy(sigma->0) = -89.66371798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2165109E-02 (-0.2510883E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0610333 magnetization
Broyden mixing:
rms(total) = 0.12850E-01 rms(broyden)= 0.12839E-01
rms(prec ) = 0.28638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.5860 2.5860 1.2326 1.2326 0.9814 0.8435 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3041.56240627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87678932
PAW double counting = 5854.41630415 -5793.04589974
entropy T*S EENTRO = 0.03512388
eigenvalues EBANDS = -567.88033349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65445420 eV
energy without entropy = -89.68957808 energy(sigma->0) = -89.66616216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.4813541E-02 (-0.5025723E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0646087 magnetization
Broyden mixing:
rms(total) = 0.11998E-01 rms(broyden)= 0.11990E-01
rms(prec ) = 0.20112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.9352 2.5349 1.5264 1.1057 1.1057 0.8910 0.8182 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3043.19268137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87662632
PAW double counting = 5835.24143997 -5773.85217376
entropy T*S EENTRO = 0.03496694
eigenvalues EBANDS = -566.27341380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65926774 eV
energy without entropy = -89.69423468 energy(sigma->0) = -89.67092339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2226057E-02 (-0.1091549E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0624220 magnetization
Broyden mixing:
rms(total) = 0.62389E-02 rms(broyden)= 0.62352E-02
rms(prec ) = 0.12482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
3.9884 2.5837 1.9214 1.1125 1.1125 1.0399 1.0399 0.8236 0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3044.47301565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90963978
PAW double counting = 5838.51680233 -5777.13211449
entropy T*S EENTRO = 0.03525428
eigenvalues EBANDS = -565.02402800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66149380 eV
energy without entropy = -89.69674808 energy(sigma->0) = -89.67324523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3407158E-02 (-0.1230346E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0614576 magnetization
Broyden mixing:
rms(total) = 0.47341E-02 rms(broyden)= 0.47277E-02
rms(prec ) = 0.76516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
4.4708 2.5940 2.2625 1.1536 1.1536 0.9859 0.9859 0.9439 0.8055 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3045.28093542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91394088
PAW double counting = 5838.62175847 -5777.23565873
entropy T*S EENTRO = 0.03492720
eigenvalues EBANDS = -564.22490130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66490096 eV
energy without entropy = -89.69982816 energy(sigma->0) = -89.67654336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.1599379E-02 (-0.1774418E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0615575 magnetization
Broyden mixing:
rms(total) = 0.28759E-02 rms(broyden)= 0.28754E-02
rms(prec ) = 0.49065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
5.4134 2.6622 2.2856 1.3837 1.1250 1.1250 1.1178 1.1178 0.9396 0.8114
0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3045.48008585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91557022
PAW double counting = 5839.46660671 -5778.08090945
entropy T*S EENTRO = 0.03500765
eigenvalues EBANDS = -564.02865755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66650034 eV
energy without entropy = -89.70150798 energy(sigma->0) = -89.67816955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1532839E-02 (-0.3958584E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0624186 magnetization
Broyden mixing:
rms(total) = 0.23522E-02 rms(broyden)= 0.23491E-02
rms(prec ) = 0.34630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7725
6.1095 2.9163 2.4466 1.8806 1.0494 1.0494 1.1408 1.1408 0.9514 0.9514
0.8169 0.8169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3045.49965568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90685492
PAW double counting = 5836.24055914 -5774.85402943
entropy T*S EENTRO = 0.03488971
eigenvalues EBANDS = -564.00261978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66803317 eV
energy without entropy = -89.70292288 energy(sigma->0) = -89.67966308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.6226624E-03 (-0.6029624E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0622728 magnetization
Broyden mixing:
rms(total) = 0.13937E-02 rms(broyden)= 0.13934E-02
rms(prec ) = 0.19213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7425
6.4079 2.9149 2.4152 1.8851 1.1074 1.1074 1.1669 1.1669 0.8180 0.8180
1.0503 0.9361 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3045.52540719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90592721
PAW double counting = 5837.63260822 -5776.24638191
entropy T*S EENTRO = 0.03489001
eigenvalues EBANDS = -563.97626012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66865584 eV
energy without entropy = -89.70354585 energy(sigma->0) = -89.68028584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2158574E-03 (-0.6691095E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0620228 magnetization
Broyden mixing:
rms(total) = 0.97106E-03 rms(broyden)= 0.96962E-03
rms(prec ) = 0.14099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8160
6.9318 3.4708 2.4419 2.2656 1.5231 1.0628 1.0628 0.9119 0.8165 0.8165
1.0391 1.0391 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3045.53117790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90584717
PAW double counting = 5838.40577056 -5777.01955144
entropy T*S EENTRO = 0.03491876
eigenvalues EBANDS = -563.97064680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66887169 eV
energy without entropy = -89.70379046 energy(sigma->0) = -89.68051128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.2206939E-03 (-0.1935467E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0620533 magnetization
Broyden mixing:
rms(total) = 0.43761E-03 rms(broyden)= 0.43735E-03
rms(prec ) = 0.63641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
7.4691 4.0040 2.5271 2.3918 1.6184 1.0511 1.0511 1.0812 1.0812 0.8185
0.8185 1.0375 1.0375 0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3045.50937412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90461225
PAW double counting = 5838.71467447 -5777.32847171
entropy T*S EENTRO = 0.03492091
eigenvalues EBANDS = -563.99142213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66909239 eV
energy without entropy = -89.70401330 energy(sigma->0) = -89.68073269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.5535170E-04 (-0.9184766E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0620869 magnetization
Broyden mixing:
rms(total) = 0.27775E-03 rms(broyden)= 0.27741E-03
rms(prec ) = 0.39659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8723
7.5622 4.3198 2.6444 2.3133 1.6643 1.0302 1.0302 1.1415 1.1415 1.2883
1.2883 0.8163 0.8163 0.9891 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3045.50470790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90447989
PAW double counting = 5838.62565330 -5777.23942391
entropy T*S EENTRO = 0.03491246
eigenvalues EBANDS = -563.99602953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66914774 eV
energy without entropy = -89.70406020 energy(sigma->0) = -89.68078523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.4572928E-04 (-0.5366076E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0620773 magnetization
Broyden mixing:
rms(total) = 0.11793E-03 rms(broyden)= 0.11771E-03
rms(prec ) = 0.17922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.8264 4.7467 2.8713 2.5409 2.0771 1.6701 1.0388 1.0388 1.0994 1.0994
1.1052 1.1052 0.8158 0.8158 0.9315 0.9315 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3045.50602492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90483002
PAW double counting = 5838.51359913 -5777.12742946
entropy T*S EENTRO = 0.03490563
eigenvalues EBANDS = -563.99504182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66919347 eV
energy without entropy = -89.70409910 energy(sigma->0) = -89.68082868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1619134E-04 (-0.2858948E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0620599 magnetization
Broyden mixing:
rms(total) = 0.19316E-03 rms(broyden)= 0.19309E-03
rms(prec ) = 0.24421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8872
7.8556 4.8494 2.9293 2.5350 2.0954 1.7312 1.0226 1.0226 1.1306 1.1306
1.1383 1.1383 0.8171 0.8171 0.9621 0.9621 0.9157 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3045.50526093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90481833
PAW double counting = 5838.34498395 -5776.95882192
entropy T*S EENTRO = 0.03490813
eigenvalues EBANDS = -563.99580516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66920966 eV
energy without entropy = -89.70411779 energy(sigma->0) = -89.68084570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2011943E-05 (-0.6258398E-07)
number of electron 49.9999990 magnetization
augmentation part 2.0620599 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.87081675
-Hartree energ DENC = -3045.50321088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90467111
PAW double counting = 5838.30339848 -5776.91722806
entropy T*S EENTRO = 0.03490983
eigenvalues EBANDS = -563.99772009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66921167 eV
energy without entropy = -89.70412150 energy(sigma->0) = -89.68084828
--------------------------------------------------------------------------------------------------------
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 -79.6545 2 -79.7108 3 -79.6509 4 -79.8444 5 -93.0864
6 -93.0534 7 -93.0100 8 -92.6921 9 -39.7826 10 -39.7410
11 -39.6514 12 -39.6275 13 -39.4630 14 -39.4068 15 -39.3524
16 -39.4130 17 -39.4933 18 -44.0330
E-fermi : -5.7259 XC(G=0): -2.6106 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4230 2.00000
2 -24.0930 2.00000
3 -23.6751 2.00000
4 -23.3379 2.00000
5 -14.2782 2.00000
6 -13.5254 2.00000
7 -12.9058 2.00000
8 -11.5359 2.00000
9 -10.5004 2.00000
10 -10.0904 2.00000
11 -9.4905 2.00000
12 -9.3851 2.00000
13 -8.9654 2.00000
14 -8.8056 2.00000
15 -8.3405 2.00000
16 -8.2731 2.00000
17 -7.9463 2.00000
18 -7.2977 2.00000
19 -7.1352 2.00000
20 -7.0429 2.00000
21 -6.8498 2.00000
22 -6.2659 2.00090
23 -6.0481 2.04508
24 -5.9074 2.02547
25 -5.8664 1.92165
26 -0.0614 0.00000
27 0.1385 0.00000
28 0.4458 0.00000
29 0.6376 0.00000
30 0.9290 0.00000
31 1.1480 0.00000
32 1.3478 0.00000
33 1.5089 0.00000
34 1.6202 0.00000
35 1.7432 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4233 2.00000
2 -24.0937 2.00000
3 -23.6756 2.00000
4 -23.3384 2.00000
5 -14.2785 2.00000
6 -13.5257 2.00000
7 -12.9062 2.00000
8 -11.5365 2.00000
9 -10.4993 2.00000
10 -10.0910 2.00000
11 -9.4930 2.00000
12 -9.3851 2.00000
13 -8.9655 2.00000
14 -8.8048 2.00000
15 -8.3410 2.00000
16 -8.2738 2.00000
17 -7.9475 2.00000
18 -7.2985 2.00000
19 -7.1364 2.00000
20 -7.0451 2.00000
21 -6.8508 2.00000
22 -6.2664 2.00089
23 -6.0429 2.04750
24 -5.9094 2.02871
25 -5.8723 1.94111
26 0.0179 0.00000
27 0.2486 0.00000
28 0.4658 0.00000
29 0.6630 0.00000
30 0.7235 0.00000
31 1.0433 0.00000
32 1.1800 0.00000
33 1.4378 0.00000
34 1.6641 0.00000
35 1.7380 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4234 2.00000
2 -24.0934 2.00000
3 -23.6757 2.00000
4 -23.3385 2.00000
5 -14.2775 2.00000
6 -13.5260 2.00000
7 -12.9081 2.00000
8 -11.5362 2.00000
9 -10.4957 2.00000
10 -10.0912 2.00000
11 -9.4917 2.00000
12 -9.3924 2.00000
13 -8.9647 2.00000
14 -8.8048 2.00000
15 -8.3414 2.00000
16 -8.2763 2.00000
17 -7.9468 2.00000
18 -7.2995 2.00000
19 -7.1291 2.00000
20 -7.0434 2.00000
21 -6.8475 2.00000
22 -6.2661 2.00090
23 -6.0514 2.04359
24 -5.9112 2.03145
25 -5.8620 1.90603
26 -0.0736 0.00000
27 0.1973 0.00000
28 0.3732 0.00000
29 0.6612 0.00000
30 0.9769 0.00000
31 1.0791 0.00000
32 1.1525 0.00000
33 1.5436 0.00000
34 1.6033 0.00000
35 1.6906 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4234 2.00000
2 -24.0934 2.00000
3 -23.6757 2.00000
4 -23.3384 2.00000
5 -14.2785 2.00000
6 -13.5256 2.00000
7 -12.9063 2.00000
8 -11.5365 2.00000
9 -10.5002 2.00000
10 -10.0909 2.00000
11 -9.4911 2.00000
12 -9.3851 2.00000
13 -8.9665 2.00000
14 -8.8060 2.00000
15 -8.3403 2.00000
16 -8.2745 2.00000
17 -7.9476 2.00000
18 -7.2980 2.00000
19 -7.1362 2.00000
20 -7.0441 2.00000
21 -6.8492 2.00000
22 -6.2667 2.00089
23 -6.0502 2.04415
24 -5.9052 2.02159
25 -5.8688 1.92988
26 -0.0189 0.00000
27 0.2130 0.00000
28 0.4442 0.00000
29 0.6272 0.00000
30 0.8129 0.00000
31 1.2526 0.00000
32 1.2674 0.00000
33 1.3621 0.00000
34 1.5416 0.00000
35 1.7814 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4233 2.00000
2 -24.0936 2.00000
3 -23.6755 2.00000
4 -23.3384 2.00000
5 -14.2776 2.00000
6 -13.5260 2.00000
7 -12.9082 2.00000
8 -11.5363 2.00000
9 -10.4943 2.00000
10 -10.0913 2.00000
11 -9.4937 2.00000
12 -9.3919 2.00000
13 -8.9643 2.00000
14 -8.8035 2.00000
15 -8.3412 2.00000
16 -8.2765 2.00000
17 -7.9473 2.00000
18 -7.2991 2.00000
19 -7.1292 2.00000
20 -7.0448 2.00000
21 -6.8478 2.00000
22 -6.2659 2.00091
23 -6.0455 2.04628
24 -5.9132 2.03449
25 -5.8670 1.92355
26 -0.0121 0.00000
27 0.2795 0.00000
28 0.4947 0.00000
29 0.5508 0.00000
30 0.8222 0.00000
31 1.1345 0.00000
32 1.2422 0.00000
33 1.2852 0.00000
34 1.5050 0.00000
35 1.6702 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4233 2.00000
2 -24.0935 2.00000
3 -23.6757 2.00000
4 -23.3384 2.00000
5 -14.2775 2.00000
6 -13.5259 2.00000
7 -12.9082 2.00000
8 -11.5363 2.00000
9 -10.4952 2.00000
10 -10.0913 2.00000
11 -9.4919 2.00000
12 -9.3920 2.00000
13 -8.9655 2.00000
14 -8.8047 2.00000
15 -8.3405 2.00000
16 -8.2772 2.00000
17 -7.9471 2.00000
18 -7.2989 2.00000
19 -7.1294 2.00000
20 -7.0438 2.00000
21 -6.8462 2.00000
22 -6.2663 2.00090
23 -6.0528 2.04293
24 -5.9085 2.02730
25 -5.8637 1.91198
26 -0.0552 0.00000
27 0.2071 0.00000
28 0.4816 0.00000
29 0.6876 0.00000
30 0.8985 0.00000
31 1.0196 0.00000
32 1.2648 0.00000
33 1.4263 0.00000
34 1.4877 0.00000
35 1.6190 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4234 2.00000
2 -24.0935 2.00000
3 -23.6756 2.00000
4 -23.3384 2.00000
5 -14.2785 2.00000
6 -13.5257 2.00000
7 -12.9062 2.00000
8 -11.5367 2.00000
9 -10.4990 2.00000
10 -10.0910 2.00000
11 -9.4931 2.00000
12 -9.3847 2.00000
13 -8.9661 2.00000
14 -8.8047 2.00000
15 -8.3402 2.00000
16 -8.2748 2.00000
17 -7.9480 2.00000
18 -7.2978 2.00000
19 -7.1363 2.00000
20 -7.0453 2.00000
21 -6.8496 2.00000
22 -6.2663 2.00089
23 -6.0443 2.04687
24 -5.9069 2.02450
25 -5.8740 1.94658
26 0.0225 0.00000
27 0.3082 0.00000
28 0.5346 0.00000
29 0.6294 0.00000
30 0.8113 0.00000
31 1.0030 0.00000
32 1.2367 0.00000
33 1.3491 0.00000
34 1.5277 0.00000
35 1.6745 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4230 2.00000
2 -24.0931 2.00000
3 -23.6752 2.00000
4 -23.3380 2.00000
5 -14.2774 2.00000
6 -13.5257 2.00000
7 -12.9079 2.00000
8 -11.5361 2.00000
9 -10.4937 2.00000
10 -10.0910 2.00000
11 -9.4935 2.00000
12 -9.3914 2.00000
13 -8.9647 2.00000
14 -8.8031 2.00000
15 -8.3400 2.00000
16 -8.2770 2.00000
17 -7.9474 2.00000
18 -7.2981 2.00000
19 -7.1287 2.00000
20 -7.0443 2.00000
21 -6.8461 2.00000
22 -6.2653 2.00092
23 -6.0466 2.04581
24 -5.9103 2.03013
25 -5.8677 1.92615
26 -0.0075 0.00000
27 0.2923 0.00000
28 0.5370 0.00000
29 0.5754 0.00000
30 0.9403 0.00000
31 1.1484 0.00000
32 1.2646 0.00000
33 1.3002 0.00000
34 1.4241 0.00000
35 1.6246 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
13.671 -16.750 -0.050 -0.021 0.010 0.063 0.027 -0.013
-16.750 20.553 0.064 0.027 -0.013 -0.080 -0.034 0.016
-0.050 0.064 -10.248 0.016 -0.041 12.658 -0.022 0.055
-0.021 0.027 0.016 -10.244 0.061 -0.022 12.653 -0.082
0.010 -0.013 -0.041 0.061 -10.329 0.055 -0.082 12.766
0.063 -0.080 12.658 -0.022 0.055 -15.554 0.029 -0.074
0.027 -0.034 -0.022 12.653 -0.082 0.029 -15.546 0.110
-0.013 0.016 0.055 -0.082 12.766 -0.074 0.110 -15.699
total augmentation occupancy for first ion, spin component: 1
3.032 0.583 0.179 0.074 -0.033 0.072 0.030 -0.013
0.583 0.145 0.161 0.068 -0.033 0.033 0.014 -0.006
0.179 0.161 2.300 -0.026 0.080 0.297 -0.021 0.056
0.074 0.068 -0.026 2.302 -0.130 -0.020 0.292 -0.084
-0.033 -0.033 0.080 -0.130 2.463 0.056 -0.085 0.405
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
-0.013 -0.006 0.056 -0.084 0.405 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 -54.20559 1284.67324 -153.59897 -84.76038 -93.68322 -694.84643
Hartree 724.71626 1647.79752 672.99205 -52.77558 -47.60692 -490.82013
E(xc) -204.76155 -203.73045 -204.85152 -0.06474 -0.19858 -0.50901
Local -1260.87659 -3471.10438 -1115.53318 132.36707 132.79180 1171.92965
n-local 14.75070 16.43335 16.41794 -1.80932 -0.29331 0.39516
augment 8.14437 5.85685 8.23845 0.58126 0.45894 0.43334
Kinetic 763.72493 709.27926 769.38126 9.13661 7.12068 10.89271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9744209 -3.2615511 0.5790894 2.6749127 -1.4106162 -2.5247036
in kB -1.5611950 -5.2255832 0.9278039 4.2856845 -2.2600572 -4.0450228
external PRESSURE = -1.9529915 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 -.225E+03 -.743E+02 -.434E+01 0.201E+02 0.859E+01 0.151E-03 -.708E-03 -.205E-03
-.575E+02 -.382E+02 0.144E+03 0.463E+02 0.348E+02 -.152E+03 0.112E+02 0.325E+01 0.788E+01 0.155E-03 0.173E-04 -.155E-03
0.468E+02 0.648E+02 -.160E+03 -.353E+02 -.677E+02 0.169E+03 -.116E+02 0.254E+01 -.891E+01 -.705E-04 -.153E-03 0.913E-04
0.552E+02 -.140E+03 -.415E+01 -.359E+02 0.124E+03 -.918E+01 -.193E+02 0.173E+02 0.130E+02 -.283E-04 0.178E-03 0.195E-03
0.120E+03 0.147E+03 -.183E+02 -.123E+03 -.149E+03 0.180E+02 0.203E+01 0.234E+01 0.594E+00 0.147E-03 -.358E-03 -.240E-03
-.175E+03 0.534E+02 0.461E+02 0.179E+03 -.565E+02 -.450E+02 -.377E+01 0.315E+01 -.111E+01 -.452E-04 -.270E-03 -.306E-04
0.113E+03 -.582E+02 -.159E+03 -.115E+03 0.600E+02 0.160E+03 0.116E+01 -.184E+01 -.990E+00 -.154E-03 0.121E-03 0.257E-03
-.505E+02 -.143E+03 0.626E+02 0.535E+02 0.149E+03 -.637E+02 -.324E+01 -.542E+01 0.132E+01 0.851E-04 0.204E-03 -.105E-03
0.104E+02 0.417E+02 -.303E+02 -.104E+02 -.444E+02 0.324E+02 0.542E-01 0.252E+01 -.205E+01 -.330E-05 -.543E-04 -.343E-04
0.464E+02 0.170E+02 0.260E+02 -.491E+02 -.170E+02 -.281E+02 0.258E+01 0.240E-01 0.193E+01 -.154E-04 -.469E-04 -.977E-05
-.337E+02 0.248E+02 0.370E+02 0.352E+02 -.263E+02 -.398E+02 -.149E+01 0.170E+01 0.234E+01 0.229E-04 -.678E-04 -.448E-05
-.470E+02 0.560E+01 -.277E+02 0.493E+02 -.519E+01 0.304E+02 -.215E+01 -.408E-01 -.240E+01 0.407E-04 -.375E-04 -.682E-05
0.502E+02 -.678E+01 -.156E+02 -.530E+02 0.680E+01 0.157E+02 0.304E+01 -.502E-01 -.130E+00 -.390E-04 -.452E-05 0.280E-04
-.699E+01 -.172E+02 -.490E+02 0.811E+01 0.179E+02 0.515E+02 -.128E+01 -.869E+00 -.267E+01 -.144E-05 0.291E-04 0.454E-04
0.194E+02 -.380E+02 0.250E+02 -.213E+02 0.393E+02 -.256E+02 0.221E+01 -.162E+01 0.114E+00 0.500E-04 0.755E-04 -.285E-04
-.181E+02 -.240E+02 0.394E+02 0.197E+02 0.250E+02 -.425E+02 -.961E+00 -.103E+01 0.283E+01 0.128E-04 0.641E-04 -.111E-04
-.344E+02 -.290E+02 -.243E+02 0.361E+02 0.300E+02 0.267E+02 -.135E+01 -.907E+00 -.264E+01 -.781E-05 0.578E-04 -.252E-04
0.334E+02 -.976E+02 0.220E+02 -.351E+02 0.104E+03 -.243E+02 0.157E+01 -.741E+01 0.268E+01 -.812E-05 0.181E-03 -.365E-04
-----------------------------------------------------------------------------------------------
0.256E+02 -.337E+02 -.204E+02 -.213E-13 -.199E-12 0.782E-13 -.256E+02 0.337E+02 0.204E+02 0.292E-03 -.773E-03 -.275E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70239 2.30304 4.82831 -0.232523 -0.420776 -0.057683
5.24960 4.77136 3.99214 0.006357 -0.202636 -0.202224
3.33589 3.73451 6.58763 -0.082786 -0.342354 0.230640
3.34020 6.16166 5.77538 -0.012232 0.597291 -0.313743
3.33329 2.34734 5.70709 -0.145320 0.411020 0.284244
5.89969 3.31333 4.37523 -0.001847 0.057862 -0.006436
2.78930 5.21877 6.97624 -0.514531 -0.088505 0.871414
5.19817 6.42073 4.02919 -0.325696 0.688818 0.245286
3.30878 1.19950 6.63241 0.043236 -0.201618 0.127527
2.15188 2.33260 4.82059 -0.167827 -0.028019 -0.183222
6.57024 2.58537 3.28294 0.032010 0.244159 -0.497078
6.87611 3.37354 5.47874 0.140719 0.368231 0.296960
1.28246 5.24384 7.04072 0.272460 -0.025017 0.009429
3.40424 5.63688 8.28480 -0.153748 -0.175619 -0.202322
3.93092 7.27160 4.03493 0.302428 -0.359362 -0.565406
5.70533 6.87802 2.72105 0.630239 -0.036618 -0.198580
5.89533 6.86452 5.27048 0.337877 0.090932 -0.266671
3.12704 7.06858 5.47271 -0.128817 -0.577789 0.427865
-----------------------------------------------------------------------------------
total drift: 0.002020 0.005470 -0.014755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6692116725 eV
energy without entropy= -89.7041215025 energy(sigma->0) = -89.68084828
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.006 4.227
2 1.231 2.976 0.004 4.211
3 1.232 2.988 0.004 4.224
4 1.242 2.978 0.009 4.228
5 0.674 0.971 0.315 1.960
6 0.672 0.969 0.315 1.956
7 0.671 0.968 0.317 1.956
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 0.154
12 0.154 0.001 0.000 0.155
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 9.16 15.80 1.18 26.14
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): 164.688
User time (sec): 163.860
System time (sec): 0.828
Elapsed time (sec): 164.857
Maximum memory used (kb): 895388.
Average memory used (kb): N/A
Minor page faults: 146292
Major page faults: 0
Voluntary context switches: 2716