./iterations/neb0_image01_iter246_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:59:24
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 0.463 0.259 0.479- 5 1.64 6 1.64
2 0.556 0.478 0.349- 6 1.64 8 1.65
3 0.322 0.371 0.681- 5 1.64 7 1.65
4 0.271 0.635 0.624- 18 0.97 7 1.65
5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.120 0.644- 5 1.49
10 0.209 0.259 0.480- 5 1.49
11 0.664 0.251 0.327- 6 1.49
12 0.683 0.371 0.543- 6 1.49
13 0.107 0.494 0.748- 7 1.49
14 0.322 0.545 0.862- 7 1.49
15 0.406 0.681 0.308- 8 1.49
16 0.648 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.358 0.676 0.614- 4 0.97
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)
0.462774130 0.258977160 0.479216340
0.555524000 0.477672090 0.349463770
0.322157060 0.370905950 0.681328690
0.270819790 0.634798620 0.624263500
0.327147280 0.249623140 0.570745820
0.596240160 0.338288590 0.426041870
0.253950710 0.511919380 0.733405980
0.540100120 0.641348040 0.358973230
0.331065720 0.120243490 0.644446390
0.208757110 0.259057880 0.480286550
0.663962510 0.250542660 0.327038360
0.683307690 0.370818730 0.542887670
0.107008430 0.493997550 0.748350970
0.322085970 0.545091020 0.861790860
0.405905990 0.680650820 0.307627600
0.647972890 0.706601850 0.279386830
0.552824960 0.686213370 0.501778720
0.358481390 0.675767410 0.614024730
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)
0.46277413 0.25897716 0.47921634
0.55552400 0.47767209 0.34946377
0.32215706 0.37090595 0.68132869
0.27081979 0.63479862 0.62426350
0.32714728 0.24962314 0.57074582
0.59624016 0.33828859 0.42604187
0.25395071 0.51191938 0.73340598
0.54010012 0.64134804 0.35897323
0.33106572 0.12024349 0.64444639
0.20875711 0.25905788 0.48028655
0.66396251 0.25054266 0.32703836
0.68330769 0.37081873 0.54288767
0.10700843 0.49399755 0.74835097
0.32208597 0.54509102 0.86179086
0.40590599 0.68065082 0.30762760
0.64797289 0.70660185 0.27938683
0.55282496 0.68621337 0.50177872
0.35848139 0.67576741 0.61402473
position of ions in cartesian coordinates (Angst):
4.62774130 2.58977160 4.79216340
5.55524000 4.77672090 3.49463770
3.22157060 3.70905950 6.81328690
2.70819790 6.34798620 6.24263500
3.27147280 2.49623140 5.70745820
5.96240160 3.38288590 4.26041870
2.53950710 5.11919380 7.33405980
5.40100120 6.41348040 3.58973230
3.31065720 1.20243490 6.44446390
2.08757110 2.59057880 4.80286550
6.63962510 2.50542660 3.27038360
6.83307690 3.70818730 5.42887670
1.07008430 4.93997550 7.48350970
3.22085970 5.45091020 8.61790860
4.05905990 6.80650820 3.07627600
6.47972890 7.06601850 2.79386830
5.52824960 6.86213370 5.01778720
3.58481390 6.75767410 6.14024730
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1341
Maximum index for augmentation-charges 4058 (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 : 624
total energy-change (2. order) : 0.3652061E+03 (-0.1429610E+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 = 832.46877998
-Hartree energ DENC = -2627.61942504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81422821
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00166549
eigenvalues EBANDS = -272.18400155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.20606508 eV
energy without entropy = 365.20439959 energy(sigma->0) = 365.20550992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3619735E+03 (-0.3488242E+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 = 832.46877998
-Hartree energ DENC = -2627.61942504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81422821
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00280777
eigenvalues EBANDS = -634.15860953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23259937 eV
energy without entropy = 3.22979160 energy(sigma->0) = 3.23166345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9868935E+02 (-0.9834427E+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 = 832.46877998
-Hartree energ DENC = -2627.61942504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81422821
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02075066
eigenvalues EBANDS = -732.86589991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45674812 eV
energy without entropy = -95.47749878 energy(sigma->0) = -95.46366501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4751384E+01 (-0.4739100E+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 = 832.46877998
-Hartree energ DENC = -2627.61942504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81422821
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03046332
eigenvalues EBANDS = -737.62699683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20813237 eV
energy without entropy = -100.23859569 energy(sigma->0) = -100.21828681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9407902E-01 (-0.9403224E-01)
number of electron 50.0000075 magnetization
augmentation part 2.6711591 magnetization
Broyden mixing:
rms(total) = 0.22166E+01 rms(broyden)= 0.22156E+01
rms(prec ) = 0.27271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2627.61942504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81422821
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03003867
eigenvalues EBANDS = -737.72065119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30221139 eV
energy without entropy = -100.33225006 energy(sigma->0) = -100.31222428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8612269E+01 (-0.3103581E+01)
number of electron 50.0000063 magnetization
augmentation part 2.1071115 magnetization
Broyden mixing:
rms(total) = 0.11655E+01 rms(broyden)= 0.11651E+01
rms(prec ) = 0.12975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2730.56308126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57816338
PAW double counting = 3098.29277203 -3036.70206087
entropy T*S EENTRO = 0.02151993
eigenvalues EBANDS = -631.42118701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68994262 eV
energy without entropy = -91.71146256 energy(sigma->0) = -91.69711594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7982789E+00 (-0.1828299E+00)
number of electron 50.0000062 magnetization
augmentation part 2.0206894 magnetization
Broyden mixing:
rms(total) = 0.48379E+00 rms(broyden)= 0.48373E+00
rms(prec ) = 0.58919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
1.1423 1.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2756.45107969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65034665
PAW double counting = 4709.63685630 -4648.15083540
entropy T*S EENTRO = 0.01955729
eigenvalues EBANDS = -606.70044005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89166373 eV
energy without entropy = -90.91122102 energy(sigma->0) = -90.89818283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3761271E+00 (-0.5512454E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0439742 magnetization
Broyden mixing:
rms(total) = 0.16812E+00 rms(broyden)= 0.16811E+00
rms(prec ) = 0.22772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2054 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2771.24751361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88283384
PAW double counting = 5417.18210730 -5355.69590825
entropy T*S EENTRO = 0.01830992
eigenvalues EBANDS = -592.75929700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51553662 eV
energy without entropy = -90.53384655 energy(sigma->0) = -90.52163993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8380788E-01 (-0.1342755E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0470250 magnetization
Broyden mixing:
rms(total) = 0.42337E-01 rms(broyden)= 0.42315E-01
rms(prec ) = 0.83588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.3917 1.1057 1.1057 1.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2787.17396457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91694587
PAW double counting = 5726.00211410 -5664.57161527
entropy T*S EENTRO = 0.01764622
eigenvalues EBANDS = -577.72678626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43172874 eV
energy without entropy = -90.44937495 energy(sigma->0) = -90.43761081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4714980E-02 (-0.4643328E-02)
number of electron 50.0000061 magnetization
augmentation part 2.0359953 magnetization
Broyden mixing:
rms(total) = 0.31836E-01 rms(broyden)= 0.31822E-01
rms(prec ) = 0.53375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
2.2926 2.2926 0.9150 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2795.93358524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29041436
PAW double counting = 5762.64937532 -5701.23304669
entropy T*S EENTRO = 0.01728688
eigenvalues EBANDS = -569.32138956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42701376 eV
energy without entropy = -90.44430064 energy(sigma->0) = -90.43277605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3898856E-02 (-0.6877385E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0386962 magnetization
Broyden mixing:
rms(total) = 0.13037E-01 rms(broyden)= 0.13036E-01
rms(prec ) = 0.31271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
2.6736 1.9410 1.0205 1.2010 1.2351 1.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2796.66350799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22858840
PAW double counting = 5707.92950968 -5646.47942168
entropy T*S EENTRO = 0.01696766
eigenvalues EBANDS = -568.56697985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43091261 eV
energy without entropy = -90.44788027 energy(sigma->0) = -90.43656850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3606210E-02 (-0.7154768E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0433466 magnetization
Broyden mixing:
rms(total) = 0.13501E-01 rms(broyden)= 0.13490E-01
rms(prec ) = 0.23289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.6027 2.6027 0.9527 1.1195 1.1195 1.0862 1.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2799.02130616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29851700
PAW double counting = 5706.96919151 -5645.50636004
entropy T*S EENTRO = 0.01657168
eigenvalues EBANDS = -566.29506399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43451882 eV
energy without entropy = -90.45109050 energy(sigma->0) = -90.44004272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2421361E-02 (-0.1745670E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0413997 magnetization
Broyden mixing:
rms(total) = 0.74383E-02 rms(broyden)= 0.74367E-02
rms(prec ) = 0.14471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6355
3.2582 2.5762 1.9680 0.9273 1.0860 1.0860 1.0911 1.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2799.93770896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29273218
PAW double counting = 5691.26008835 -5629.79670897
entropy T*S EENTRO = 0.01657429
eigenvalues EBANDS = -565.37584825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43694019 eV
energy without entropy = -90.45351448 energy(sigma->0) = -90.44246495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3069425E-02 (-0.1362972E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0400794 magnetization
Broyden mixing:
rms(total) = 0.63344E-02 rms(broyden)= 0.63312E-02
rms(prec ) = 0.96273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
4.3831 2.4348 2.3960 1.1400 1.1400 1.0612 0.8934 0.9641 0.9641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2801.31801561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32513584
PAW double counting = 5699.71046990 -5638.24741760
entropy T*S EENTRO = 0.01643851
eigenvalues EBANDS = -564.03055182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44000961 eV
energy without entropy = -90.45644812 energy(sigma->0) = -90.44548911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1824069E-02 (-0.3448236E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0390465 magnetization
Broyden mixing:
rms(total) = 0.51555E-02 rms(broyden)= 0.51544E-02
rms(prec ) = 0.73917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7519
5.0293 2.5886 2.4308 1.0667 1.0667 1.3502 1.0724 1.0724 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2801.85604273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34086248
PAW double counting = 5704.62248357 -5643.16229568
entropy T*S EENTRO = 0.01633640
eigenvalues EBANDS = -563.50710889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44183368 eV
energy without entropy = -90.45817008 energy(sigma->0) = -90.44727915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1428575E-02 (-0.9443012E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0412046 magnetization
Broyden mixing:
rms(total) = 0.35479E-02 rms(broyden)= 0.35427E-02
rms(prec ) = 0.49594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8685
6.0757 2.9735 2.5566 1.8439 1.0147 1.0147 1.1204 1.1204 0.9817 0.9817
0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2801.76746564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32519448
PAW double counting = 5698.66163825 -5637.19680896
entropy T*S EENTRO = 0.01628963
eigenvalues EBANDS = -563.58604118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44326225 eV
energy without entropy = -90.45955189 energy(sigma->0) = -90.44869213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7539801E-03 (-0.1264748E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0412432 magnetization
Broyden mixing:
rms(total) = 0.31317E-02 rms(broyden)= 0.31315E-02
rms(prec ) = 0.39285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8776
6.5140 3.0958 2.4386 2.2362 1.0336 1.0336 1.1418 1.1418 0.9946 0.9946
1.0121 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2801.80517399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32302877
PAW double counting = 5699.58164869 -5638.11703017
entropy T*S EENTRO = 0.01631164
eigenvalues EBANDS = -563.54673236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44401623 eV
energy without entropy = -90.46032788 energy(sigma->0) = -90.44945345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3005967E-03 (-0.1114202E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0409867 magnetization
Broyden mixing:
rms(total) = 0.11943E-02 rms(broyden)= 0.11928E-02
rms(prec ) = 0.15631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
6.9736 3.5739 2.4482 2.4482 1.6791 1.0560 1.0560 1.1347 1.1347 0.9824
0.9824 0.8791 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2801.77052687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32023436
PAW double counting = 5700.59325938 -5639.12823058
entropy T*S EENTRO = 0.01631317
eigenvalues EBANDS = -563.57929745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44431683 eV
energy without entropy = -90.46063000 energy(sigma->0) = -90.44975455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1515657E-03 (-0.4710547E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0404341 magnetization
Broyden mixing:
rms(total) = 0.83702E-03 rms(broyden)= 0.83608E-03
rms(prec ) = 0.10306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
7.1876 3.9656 2.6540 2.2074 1.8394 1.0396 1.0396 1.1204 1.1204 1.0843
1.0843 0.9774 0.8375 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2801.81390315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32349936
PAW double counting = 5703.14439069 -5641.68024875
entropy T*S EENTRO = 0.01630684
eigenvalues EBANDS = -563.53844457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44446840 eV
energy without entropy = -90.46077523 energy(sigma->0) = -90.44990401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3357141E-04 (-0.3594347E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0403912 magnetization
Broyden mixing:
rms(total) = 0.92142E-03 rms(broyden)= 0.92133E-03
rms(prec ) = 0.11335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
7.6404 4.1851 2.4633 2.3747 2.3747 1.0674 1.0674 1.4611 1.1249 1.1249
1.0873 1.0873 0.9261 0.8519 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2801.81846647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32391049
PAW double counting = 5702.96853666 -5641.50458527
entropy T*S EENTRO = 0.01631674
eigenvalues EBANDS = -563.53414528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44450197 eV
energy without entropy = -90.46081871 energy(sigma->0) = -90.44994088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3808989E-04 (-0.8150489E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0404159 magnetization
Broyden mixing:
rms(total) = 0.50830E-03 rms(broyden)= 0.50817E-03
rms(prec ) = 0.64813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
7.6612 4.3702 2.8130 2.8130 2.1171 1.5129 1.0587 1.0587 1.0516 1.0516
1.0967 1.0967 0.9240 0.8198 0.8198 0.7234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2801.80217803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32332742
PAW double counting = 5701.59248368 -5640.12852411
entropy T*S EENTRO = 0.01631641
eigenvalues EBANDS = -563.54989660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44454006 eV
energy without entropy = -90.46085647 energy(sigma->0) = -90.44997886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6170773E-05 (-0.7397060E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0404159 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.46877998
-Hartree energ DENC = -2801.79120983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32268511
PAW double counting = 5701.32852237 -5639.86435317
entropy T*S EENTRO = 0.01630918
eigenvalues EBANDS = -563.56043107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44454623 eV
energy without entropy = -90.46085541 energy(sigma->0) = -90.44998262
--------------------------------------------------------------------------------------------------------
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 -79.6877 2 -79.7318 3 -79.6307 4 -79.6215 5 -93.1038
6 -93.1367 7 -92.9737 8 -92.9018 9 -39.6261 10 -39.6109
11 -39.6672 12 -39.6426 13 -39.6180 14 -39.5835 15 -39.8052
16 -39.8272 17 -39.9499 18 -43.8850
E-fermi : -5.8075 XC(G=0): -2.6611 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1882 2.00000
2 -24.0119 2.00000
3 -23.6705 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
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-16.763 20.570 0.043 0.024 -0.002 -0.054 -0.030 0.002
-0.034 0.043 -10.243 0.017 -0.040 12.651 -0.023 0.053
-0.019 0.024 0.017 -10.256 0.067 -0.023 12.670 -0.089
0.001 -0.002 -0.040 0.067 -10.343 0.053 -0.089 12.785
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.055 -0.092 0.412 0.016 -0.026 0.077
------------------------ 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 -15.67859 851.89272 -3.74740 -34.86492 -83.24490 -598.13355
Hartree 713.74413 1308.22814 779.82288 -43.34361 -45.13804 -424.66966
E(xc) -204.03580 -203.52777 -204.30551 0.08435 -0.08200 -0.35512
Local -1271.84139 -2718.74631 -1369.41093 85.82076 123.68703 1007.95177
n-local 16.96419 16.50274 15.87569 0.37435 -0.57573 -0.23928
augment 6.85642 6.74061 8.14393 -0.54364 0.30098 0.59135
Kinetic 742.99414 728.17354 762.79141 -7.49985 4.91746 14.81642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4638463 -3.2032939 -3.2968727 0.0274574 -0.1352139 -0.0380733
in kB -5.5496960 -5.1322449 -5.2821747 0.0439916 -0.2166367 -0.0610001
external PRESSURE = -5.3213718 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
-----------------------------------------------------------------------------------------------
-.271E+02 0.161E+03 0.557E+02 0.277E+02 -.175E+03 -.635E+02 -.489E+00 0.139E+02 0.767E+01 -.386E-03 -.940E-03 0.294E-03
-.515E+02 -.342E+02 0.143E+03 0.466E+02 0.289E+02 -.160E+03 0.488E+01 0.539E+01 0.173E+02 0.660E-03 0.354E-03 -.106E-02
0.137E+02 0.611E+02 -.139E+03 -.163E+01 -.643E+02 0.151E+03 -.121E+02 0.333E+01 -.120E+02 -.945E-04 -.371E-03 0.328E-03
0.101E+03 -.161E+03 0.311E+02 -.134E+03 0.168E+03 -.483E+02 0.331E+02 -.745E+01 0.171E+02 -.172E-02 0.103E-02 -.143E-03
0.105E+03 0.136E+03 0.156E+01 -.108E+03 -.138E+03 -.182E+01 0.277E+01 0.227E+01 0.271E+00 -.464E-03 -.524E-03 0.295E-03
-.156E+03 0.666E+02 0.156E+02 0.159E+03 -.675E+02 -.149E+02 -.372E+01 0.846E+00 -.619E+00 0.560E-03 -.200E-03 -.272E-04
0.855E+02 -.326E+02 -.141E+03 -.870E+02 0.342E+02 0.143E+03 0.151E+01 -.168E+01 -.248E+01 -.293E-03 0.138E-02 -.658E-03
-.207E+02 -.144E+03 0.393E+02 0.203E+02 0.147E+03 -.394E+02 0.406E+00 -.310E+01 0.773E-01 0.849E-04 0.493E-03 -.247E-03
0.752E+01 0.446E+02 -.225E+02 -.744E+01 -.473E+02 0.240E+02 -.841E-01 0.275E+01 -.158E+01 -.672E-04 -.139E-03 0.737E-04
0.441E+02 0.133E+02 0.273E+02 -.466E+02 -.131E+02 -.292E+02 0.248E+01 -.198E+00 0.191E+01 -.952E-04 -.552E-04 0.580E-04
-.318E+02 0.306E+02 0.308E+02 0.333E+02 -.324E+02 -.329E+02 -.146E+01 0.189E+01 0.214E+01 0.107E-03 -.133E-03 -.130E-03
-.417E+02 -.744E+00 -.305E+02 0.435E+02 0.140E+01 0.330E+02 -.183E+01 -.669E+00 -.245E+01 0.155E-03 0.132E-05 0.149E-03
0.484E+02 0.990E+00 -.177E+02 -.515E+02 -.135E+01 0.181E+02 0.315E+01 0.370E+00 -.321E+00 -.712E-04 0.683E-04 -.611E-05
-.982E+01 -.135E+02 -.459E+02 0.112E+02 0.142E+02 0.485E+02 -.143E+01 -.693E+00 -.271E+01 0.604E-05 0.987E-04 0.830E-04
0.285E+02 -.238E+02 0.238E+02 -.314E+02 0.246E+02 -.249E+02 0.285E+01 -.818E+00 0.108E+01 -.394E-04 0.764E-04 -.716E-04
-.288E+02 -.266E+02 0.235E+02 0.310E+02 0.280E+02 -.252E+02 -.227E+01 -.137E+01 0.167E+01 0.474E-04 0.796E-04 -.939E-04
-.167E+02 -.286E+02 -.247E+02 0.170E+02 0.295E+02 0.275E+02 -.337E+00 -.907E+00 -.280E+01 0.227E-04 0.124E-03 0.981E-04
-.709E+02 -.587E+02 0.461E+01 0.782E+02 0.623E+02 -.565E+01 -.730E+01 -.363E+01 0.104E+01 -.111E-02 -.329E-03 0.153E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.102E+02 -.253E+02 0.426E-13 -.711E-14 -.355E-14 0.202E+02 0.102E+02 0.253E+02 -.270E-02 0.101E-02 -.909E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62774 2.58977 4.79216 0.076974 0.027674 -0.045305
5.55524 4.77672 3.49464 0.007394 0.022805 0.001797
3.22157 3.70906 6.81329 -0.024797 0.064886 0.020081
2.70820 6.34799 6.24263 0.049040 0.024920 -0.025297
3.27147 2.49623 5.70746 -0.041291 0.003643 0.013128
5.96240 3.38289 4.26042 -0.043021 -0.041455 0.044205
2.53951 5.11919 7.33406 0.020383 -0.097217 0.018462
5.40100 6.41348 3.58973 -0.009489 -0.022088 0.000646
3.31066 1.20243 6.44446 -0.007484 0.040939 -0.036077
2.08757 2.59058 4.80287 0.034804 -0.022341 0.032128
6.63963 2.50543 3.27038 -0.021251 0.015510 0.039889
6.83308 3.70819 5.42888 -0.008634 -0.011295 -0.030063
1.07008 4.93998 7.48351 0.044143 0.012020 -0.008280
3.22086 5.45091 8.61791 -0.026763 -0.017536 -0.016411
4.05906 6.80651 3.07628 0.026535 0.011922 -0.009384
6.47973 7.06602 2.79387 -0.018084 0.003580 0.004004
5.52825 6.86213 5.01779 -0.019926 0.001179 -0.002388
3.58481 6.75767 6.14025 -0.038531 -0.017144 -0.001134
-----------------------------------------------------------------------------------
total drift: 0.011744 -0.008617 0.002744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4445462294 eV
energy without entropy= -90.4608554097 energy(sigma->0) = -90.44998262
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.004 4.218
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.213
4 1.246 2.944 0.010 4.200
5 0.670 0.955 0.308 1.933
6 0.670 0.955 0.308 1.933
7 0.674 0.959 0.298 1.931
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 159.352
User time (sec): 158.628
System time (sec): 0.724
Elapsed time (sec): 159.480
Maximum memory used (kb): 894860.
Average memory used (kb): N/A
Minor page faults: 137150
Major page faults: 0
Voluntary context switches: 2527