./iterations/neb0_image09_iter147_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 03:20:31
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 0.472 0.216 0.495- 6 1.64 5 1.64
2 0.566 0.453 0.400- 6 1.64 8 1.65
3 0.325 0.351 0.678- 7 1.65 5 1.65
4 0.373 0.580 0.542- 8 1.64 7 1.64
5 0.334 0.216 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.513 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.509 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.337 0.097 0.673- 5 1.48
10 0.218 0.212 0.490- 5 1.49
11 0.659 0.229 0.326- 6 1.48
12 0.703 0.304 0.556- 6 1.49
13 0.153 0.541 0.657- 7 1.49
14 0.354 0.570 0.798- 7 1.49
15 0.321 0.896 0.421- 18 0.75
16 0.473 0.678 0.332- 8 1.49
17 0.613 0.664 0.535- 8 1.49
18 0.294 0.854 0.478- 15 0.75
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)
0.472076110 0.216452700 0.494676370
0.566270990 0.452904110 0.399882090
0.325320500 0.350576870 0.678043890
0.373178340 0.580136530 0.542276220
0.334121670 0.215757530 0.583544710
0.604453020 0.299214750 0.444391000
0.298606570 0.512938690 0.672331470
0.508781420 0.597957240 0.452129760
0.336982290 0.097220650 0.672877180
0.218015880 0.212322700 0.489993000
0.659475660 0.229295180 0.325865840
0.703297150 0.304091960 0.555557380
0.153260070 0.540616800 0.656895040
0.354461290 0.570298780 0.797563900
0.320720410 0.896166870 0.421021130
0.473288530 0.677783980 0.331757670
0.613285730 0.664431340 0.534706080
0.294490510 0.854351240 0.477545090
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)
0.47207611 0.21645270 0.49467637
0.56627099 0.45290411 0.39988209
0.32532050 0.35057687 0.67804389
0.37317834 0.58013653 0.54227622
0.33412167 0.21575753 0.58354471
0.60445302 0.29921475 0.44439100
0.29860657 0.51293869 0.67233147
0.50878142 0.59795724 0.45212976
0.33698229 0.09722065 0.67287718
0.21801588 0.21232270 0.48999300
0.65947566 0.22929518 0.32586584
0.70329715 0.30409196 0.55555738
0.15326007 0.54061680 0.65689504
0.35446129 0.57029878 0.79756390
0.32072041 0.89616687 0.42102113
0.47328853 0.67778398 0.33175767
0.61328573 0.66443134 0.53470608
0.29449051 0.85435124 0.47754509
position of ions in cartesian coordinates (Angst):
4.72076110 2.16452700 4.94676370
5.66270990 4.52904110 3.99882090
3.25320500 3.50576870 6.78043890
3.73178340 5.80136530 5.42276220
3.34121670 2.15757530 5.83544710
6.04453020 2.99214750 4.44391000
2.98606570 5.12938690 6.72331470
5.08781420 5.97957240 4.52129760
3.36982290 0.97220650 6.72877180
2.18015880 2.12322700 4.89993000
6.59475660 2.29295180 3.25865840
7.03297150 3.04091960 5.55557380
1.53260070 5.40616800 6.56895040
3.54461290 5.70298780 7.97563900
3.20720410 8.96166870 4.21021130
4.73288530 6.77783980 3.31757670
6.13285730 6.64431340 5.34706080
2.94490510 8.54351240 4.77545090
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3744663E+03 (-0.1428281E+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 = 1072.04388980
-Hartree energ DENC = -2863.21414971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07886067
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01979677
eigenvalues EBANDS = -267.18692307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.46629244 eV
energy without entropy = 374.44649567 energy(sigma->0) = 374.45969352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3711501E+03 (-0.3582910E+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 = 1072.04388980
-Hartree energ DENC = -2863.21414971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07886067
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145524
eigenvalues EBANDS = -638.31869578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31617819 eV
energy without entropy = 3.31472296 energy(sigma->0) = 3.31569311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000295E+03 (-0.9969809E+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 = 1072.04388980
-Hartree energ DENC = -2863.21414971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07886067
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443522
eigenvalues EBANDS = -738.36120190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71334794 eV
energy without entropy = -96.72778316 energy(sigma->0) = -96.71815968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4538681E+01 (-0.4528155E+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 = 1072.04388980
-Hartree energ DENC = -2863.21414971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07886067
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01821428
eigenvalues EBANDS = -742.90366242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25202940 eV
energy without entropy = -101.27024368 energy(sigma->0) = -101.25810082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8894074E-01 (-0.8890140E-01)
number of electron 49.9999943 magnetization
augmentation part 2.6998129 magnetization
Broyden mixing:
rms(total) = 0.22711E+01 rms(broyden)= 0.22702E+01
rms(prec ) = 0.27741E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -2863.21414971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07886067
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01785140
eigenvalues EBANDS = -742.99224027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34097013 eV
energy without entropy = -101.35882153 energy(sigma->0) = -101.34692060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8664938E+01 (-0.3089830E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1310015 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -2965.12315815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91755017
PAW double counting = 3158.75106924 -3097.14286229
entropy T*S EENTRO = 0.01687610
eigenvalues EBANDS = -637.77454811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67603204 eV
energy without entropy = -92.69290814 energy(sigma->0) = -92.68165741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8702534E+00 (-0.1715666E+00)
number of electron 49.9999951 magnetization
augmentation part 2.0453916 magnetization
Broyden mixing:
rms(total) = 0.47962E+00 rms(broyden)= 0.47956E+00
rms(prec ) = 0.58335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.1123 1.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -2991.48934497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10062797
PAW double counting = 4878.62786115 -4817.14482689
entropy T*S EENTRO = 0.01498132
eigenvalues EBANDS = -612.59411817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80577861 eV
energy without entropy = -91.82075993 energy(sigma->0) = -91.81077238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764084E+00 (-0.5451366E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0641154 magnetization
Broyden mixing:
rms(total) = 0.16240E+00 rms(broyden)= 0.16239E+00
rms(prec ) = 0.22122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1946 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3007.13705972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40848432
PAW double counting = 5652.90482235 -5591.43415966
entropy T*S EENTRO = 0.01382817
eigenvalues EBANDS = -597.86432668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42937023 eV
energy without entropy = -91.44319840 energy(sigma->0) = -91.43397962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8102079E-01 (-0.1309238E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0664889 magnetization
Broyden mixing:
rms(total) = 0.42366E-01 rms(broyden)= 0.42345E-01
rms(prec ) = 0.85310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
2.4297 1.0976 1.0976 1.6775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3022.81377679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40827341
PAW double counting = 5954.89207764 -5893.47389843
entropy T*S EENTRO = 0.01375321
eigenvalues EBANDS = -583.05381947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34834944 eV
energy without entropy = -91.36210265 energy(sigma->0) = -91.35293385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8354910E-02 (-0.4429280E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0558274 magnetization
Broyden mixing:
rms(total) = 0.30019E-01 rms(broyden)= 0.30007E-01
rms(prec ) = 0.53108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
2.4599 2.4599 0.9437 1.1552 1.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3032.60285295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79288252
PAW double counting = 5968.10599421 -5906.70329054
entropy T*S EENTRO = 0.01404010
eigenvalues EBANDS = -573.62580886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33999453 eV
energy without entropy = -91.35403463 energy(sigma->0) = -91.34467457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4109256E-02 (-0.1128795E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0623747 magnetization
Broyden mixing:
rms(total) = 0.12596E-01 rms(broyden)= 0.12589E-01
rms(prec ) = 0.29125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
2.8051 1.9143 1.9143 0.9518 1.1653 1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3033.90947247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71122364
PAW double counting = 5892.38069707 -5830.93333198
entropy T*S EENTRO = 0.01399999
eigenvalues EBANDS = -572.28626104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34410379 eV
energy without entropy = -91.35810378 energy(sigma->0) = -91.34877045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3257932E-02 (-0.2930505E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0633379 magnetization
Broyden mixing:
rms(total) = 0.11260E-01 rms(broyden)= 0.11259E-01
rms(prec ) = 0.19448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
3.5708 2.5774 1.9592 1.0031 1.0031 1.1443 1.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3036.91224874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80356393
PAW double counting = 5904.05926486 -5842.60667922
entropy T*S EENTRO = 0.01394400
eigenvalues EBANDS = -569.38424755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34736172 eV
energy without entropy = -91.36130572 energy(sigma->0) = -91.35200972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3694902E-02 (-0.1224226E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0613340 magnetization
Broyden mixing:
rms(total) = 0.43775E-02 rms(broyden)= 0.43753E-02
rms(prec ) = 0.88816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8537
4.4608 2.5656 2.1517 1.3332 0.9475 1.0378 1.1664 1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3038.44903259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81416417
PAW double counting = 5903.73207110 -5842.27971777
entropy T*S EENTRO = 0.01398552
eigenvalues EBANDS = -567.86156805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35105662 eV
energy without entropy = -91.36504215 energy(sigma->0) = -91.35571847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3096791E-02 (-0.6554909E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0602242 magnetization
Broyden mixing:
rms(total) = 0.40417E-02 rms(broyden)= 0.40395E-02
rms(prec ) = 0.62283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9031
5.3882 2.6575 2.3230 1.4470 0.9195 1.1093 1.1093 1.0872 1.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3039.19274395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82899712
PAW double counting = 5912.59261011 -5851.14278842
entropy T*S EENTRO = 0.01402848
eigenvalues EBANDS = -567.13329776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35415342 eV
energy without entropy = -91.36818190 energy(sigma->0) = -91.35882958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1751910E-02 (-0.1693375E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0600662 magnetization
Broyden mixing:
rms(total) = 0.33414E-02 rms(broyden)= 0.33411E-02
rms(prec ) = 0.46952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0089
6.4156 2.9202 2.4135 1.9765 1.1732 1.1732 0.9403 0.9403 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3039.35038454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82984353
PAW double counting = 5912.68680827 -5851.23787734
entropy T*S EENTRO = 0.01399991
eigenvalues EBANDS = -566.97733614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35590533 eV
energy without entropy = -91.36990523 energy(sigma->0) = -91.36057196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1238769E-02 (-0.3125445E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0613921 magnetization
Broyden mixing:
rms(total) = 0.18240E-02 rms(broyden)= 0.18219E-02
rms(prec ) = 0.25631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0333
6.8887 3.2346 2.5548 2.0251 1.3219 1.1484 1.1484 0.9449 0.9449 1.0773
1.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3039.18473398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81461057
PAW double counting = 5905.99389121 -5844.54212109
entropy T*S EENTRO = 0.01398688
eigenvalues EBANDS = -567.13181869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35714410 eV
energy without entropy = -91.37113098 energy(sigma->0) = -91.36180639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4257179E-03 (-0.7645254E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0612351 magnetization
Broyden mixing:
rms(total) = 0.11653E-02 rms(broyden)= 0.11647E-02
rms(prec ) = 0.15160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0446
7.0054 3.6679 2.7040 2.3357 1.7423 1.0859 1.0859 1.0528 1.0528 0.9171
0.9425 0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3039.20605336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81589609
PAW double counting = 5906.89022795 -5845.43908337
entropy T*S EENTRO = 0.01401019
eigenvalues EBANDS = -567.11160830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35756981 eV
energy without entropy = -91.37158000 energy(sigma->0) = -91.36223988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2108978E-03 (-0.2934336E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0611272 magnetization
Broyden mixing:
rms(total) = 0.91002E-03 rms(broyden)= 0.90987E-03
rms(prec ) = 0.11190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0439
7.3574 4.1477 2.6745 2.3475 1.8449 1.1643 1.1643 1.0809 1.0809 0.9186
0.9000 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3039.17795268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81474358
PAW double counting = 5906.66199696 -5845.21075332
entropy T*S EENTRO = 0.01400709
eigenvalues EBANDS = -567.13886334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35778071 eV
energy without entropy = -91.37178781 energy(sigma->0) = -91.36244974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3843911E-04 (-0.8088544E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0609791 magnetization
Broyden mixing:
rms(total) = 0.34250E-03 rms(broyden)= 0.34220E-03
rms(prec ) = 0.45589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0166
7.5424 4.1793 2.6855 2.4023 1.6650 1.0247 1.0247 1.2228 1.2228 1.1047
1.1047 1.1258 0.9635 0.9635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3039.18982029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81569667
PAW double counting = 5907.50225591 -5846.05134112
entropy T*S EENTRO = 0.01400153
eigenvalues EBANDS = -567.12765285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35781915 eV
energy without entropy = -91.37182068 energy(sigma->0) = -91.36248633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3742745E-04 (-0.7277085E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0610460 magnetization
Broyden mixing:
rms(total) = 0.28421E-03 rms(broyden)= 0.28393E-03
rms(prec ) = 0.37025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
7.8018 4.5537 2.6013 2.6013 1.7562 1.7562 1.0103 1.0103 1.1640 1.1640
1.1134 1.1134 0.9048 0.9048 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3039.17529730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81486397
PAW double counting = 5907.50379108 -5846.05275829
entropy T*S EENTRO = 0.01399873
eigenvalues EBANDS = -567.14149576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35785658 eV
energy without entropy = -91.37185530 energy(sigma->0) = -91.36252282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1404057E-04 (-0.2045703E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0610285 magnetization
Broyden mixing:
rms(total) = 0.23300E-03 rms(broyden)= 0.23298E-03
rms(prec ) = 0.29993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
7.9239 4.6569 2.7842 2.5414 1.9093 1.9093 1.0707 1.0707 1.1354 1.1354
0.9324 0.9324 0.9827 0.9827 0.9962 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3039.18205180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81535669
PAW double counting = 5907.90516821 -5846.45429335
entropy T*S EENTRO = 0.01400017
eigenvalues EBANDS = -567.13509153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35787062 eV
energy without entropy = -91.37187079 energy(sigma->0) = -91.36253734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.4302171E-05 (-0.1005335E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0610285 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.04388980
-Hartree energ DENC = -3039.18586523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81558963
PAW double counting = 5908.06801214 -5846.61724138
entropy T*S EENTRO = 0.01400144
eigenvalues EBANDS = -567.13141252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35787492 eV
energy without entropy = -91.37187637 energy(sigma->0) = -91.36254207
--------------------------------------------------------------------------------------------------------
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 -79.7056 2 -79.7048 3 -79.7398 4 -79.7801 5 -93.1551
6 -93.1210 7 -93.1862 8 -93.1328 9 -39.6932 10 -39.6647
11 -39.6847 12 -39.6244 13 -39.7201 14 -39.7214 15 -40.4169
16 -39.6414 17 -39.6484 18 -40.4231
E-fermi : -5.7188 XC(G=0): -2.5971 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3385 2.00000
2 -23.8286 2.00000
3 -23.7967 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.683 -16.766 -0.039 -0.019 0.003 0.050 0.023 -0.003
-16.766 20.573 0.050 0.024 -0.003 -0.063 -0.030 0.004
-0.039 0.050 -10.250 0.014 -0.038 12.661 -0.018 0.050
-0.019 0.024 0.014 -10.256 0.065 -0.018 12.670 -0.087
0.003 -0.003 -0.038 0.065 -10.348 0.050 -0.087 12.793
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-0.003 0.004 0.050 -0.087 12.793 -0.068 0.117 -15.736
total augmentation occupancy for first ion, spin component: 1
3.018 0.578 0.138 0.064 -0.009 0.056 0.026 -0.004
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0.138 0.128 2.263 -0.030 0.075 0.278 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.414 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 98.66291 1225.77872 -252.39986 -51.09711 -52.71358 -737.65762
Hartree 802.52235 1679.73828 556.91928 -41.67631 -33.07046 -475.49965
E(xc) -204.61580 -204.03538 -204.74307 0.00689 -0.11616 -0.66750
Local -1481.05108 -3465.22204 -890.84521 93.75535 81.40425 1187.09085
n-local 15.23126 14.41984 14.94081 -0.28617 0.34143 0.91187
augment 7.62559 6.97012 7.90146 0.02147 0.07428 0.80811
Kinetic 751.42980 731.92664 757.79472 -0.62108 4.11678 24.66135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6619214 -2.8907673 -2.8988190 0.1030482 0.0365395 -0.3525994
in kB -4.2648700 -4.6315219 -4.6444222 0.1651015 0.0585428 -0.5649267
external PRESSURE = -4.5136047 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.184E+03 0.576E+02 0.365E+02 -.200E+03 -.652E+02 -.113E+01 0.161E+02 0.758E+01 0.811E-04 -.241E-03 -.125E-04
-.123E+03 -.438E+02 0.168E+03 0.127E+03 0.455E+02 -.187E+03 -.379E+01 -.176E+01 0.192E+02 0.118E-03 0.239E-03 -.460E-03
0.771E+02 0.575E+02 -.191E+03 -.734E+02 -.630E+02 0.211E+03 -.370E+01 0.556E+01 -.196E+02 0.413E-04 0.249E-04 0.720E-03
0.904E+02 -.156E+03 0.156E+02 -.103E+03 0.166E+03 -.234E+02 0.124E+02 -.977E+01 0.787E+01 -.324E-04 0.218E-03 0.609E-04
0.114E+03 0.140E+03 -.198E+02 -.117E+03 -.142E+03 0.196E+02 0.242E+01 0.236E+01 0.195E+00 -.781E-04 0.279E-03 0.388E-03
-.166E+03 0.786E+02 0.410E+02 0.170E+03 -.798E+02 -.408E+02 -.343E+01 0.126E+01 -.239E+00 0.407E-07 0.270E-03 -.128E-03
0.109E+03 -.901E+02 -.130E+03 -.111E+03 0.918E+02 0.132E+03 0.170E+01 -.173E+01 -.221E+01 0.167E-03 -.306E-03 0.286E-04
-.770E+02 -.153E+03 0.586E+02 0.787E+02 0.156E+03 -.591E+02 -.157E+01 -.303E+01 0.305E+00 -.550E-04 -.169E-03 -.132E-04
0.873E+01 0.410E+02 -.308E+02 -.867E+01 -.436E+02 0.328E+02 -.690E-01 0.257E+01 -.193E+01 -.333E-04 -.576E-04 0.548E-04
0.455E+02 0.157E+02 0.262E+02 -.479E+02 -.158E+02 -.282E+02 0.245E+01 0.847E-01 0.198E+01 -.499E-04 -.240E-05 0.133E-04
-.297E+02 0.262E+02 0.391E+02 0.308E+02 -.277E+02 -.417E+02 -.120E+01 0.153E+01 0.258E+01 0.393E-04 -.180E-04 -.800E-04
-.458E+02 0.794E+01 -.283E+02 0.479E+02 -.783E+01 0.307E+02 -.210E+01 -.933E-01 -.235E+01 0.486E-04 0.297E-04 0.451E-04
0.510E+02 -.159E+02 -.824E+01 -.542E+02 0.165E+02 0.793E+01 0.311E+01 -.599E+00 0.341E+00 -.263E-04 -.114E-04 0.542E-04
-.568E+01 -.242E+02 -.486E+02 0.687E+01 0.255E+02 0.513E+02 -.120E+01 -.123E+01 -.270E+01 0.161E-04 0.186E-04 0.490E-04
0.238E+01 -.131E+02 0.250E+02 -.617E+00 0.160E+02 -.289E+02 -.176E+01 -.280E+01 0.382E+01 0.510E-04 -.581E-05 0.289E-04
0.251E+01 -.324E+02 0.424E+02 -.325E+01 0.341E+02 -.449E+02 0.771E+00 -.172E+01 0.259E+01 0.247E-04 0.384E-04 -.413E-04
-.396E+02 -.325E+02 -.188E+02 0.418E+02 0.340E+02 0.206E+02 -.222E+01 -.142E+01 -.175E+01 -.172E-04 0.116E-04 0.775E-05
0.192E+02 0.207E+01 -.932E+01 -.210E+02 -.491E+01 0.131E+02 0.178E+01 0.284E+01 -.380E+01 0.603E-04 0.113E-04 0.303E-04
-----------------------------------------------------------------------------------------------
-.241E+01 -.819E+01 -.120E+02 0.533E-13 -.488E-13 -.249E-13 0.239E+01 0.818E+01 0.120E+02 0.355E-03 0.328E-03 0.745E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72076 2.16453 4.94676 -0.030578 -0.016657 -0.031223
5.66271 4.52904 3.99882 -0.063715 -0.033684 0.038053
3.25320 3.50577 6.78044 -0.035533 -0.000439 -0.031027
3.73178 5.80137 5.42276 -0.117997 -0.056222 0.057044
3.34122 2.15758 5.83545 -0.011847 -0.001138 0.015961
6.04453 2.99215 4.44391 0.055831 -0.002974 -0.015592
2.98607 5.12939 6.72331 -0.003529 -0.019451 0.005952
5.08781 5.97957 4.52130 0.146638 0.089143 -0.191836
3.36982 0.97221 6.72877 -0.010363 0.027037 0.022422
2.18016 2.12323 4.89993 0.020023 0.001670 0.022755
6.59476 2.29295 3.25866 -0.012305 0.001531 -0.047116
7.03297 3.04092 5.55557 0.029790 0.013267 0.043741
1.53260 5.40617 6.56895 0.004570 -0.022331 0.028468
3.54461 5.70299 7.97564 -0.012788 0.011138 0.012051
3.20720 8.96167 4.21021 0.000656 0.039609 -0.020703
4.73289 6.77784 3.31758 0.029560 -0.054230 0.054068
6.13286 6.64431 5.34706 0.031355 0.018509 0.020977
2.94491 8.54351 4.77545 -0.019769 0.005222 0.016006
-----------------------------------------------------------------------------------
total drift: -0.021307 -0.012041 0.010782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3578749204 eV
energy without entropy= -91.3718763654 energy(sigma->0) = -91.36254207
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.218
2 1.237 2.971 0.005 4.213
3 1.237 2.968 0.005 4.211
4 1.235 2.978 0.005 4.218
5 0.673 0.955 0.305 1.932
6 0.672 0.958 0.308 1.938
7 0.673 0.956 0.305 1.934
8 0.673 0.958 0.308 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.035
User time (sec): 158.259
System time (sec): 0.776
Elapsed time (sec): 159.196
Maximum memory used (kb): 888908.
Average memory used (kb): N/A
Minor page faults: 117628
Major page faults: 0
Voluntary context switches: 3826