iterations/neb0_image06_iter184_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 05:04:21
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 0.476 0.224 0.486- 6 1.64 5 1.65
2 0.570 0.475 0.454- 6 1.62 8 1.63
3 0.306 0.355 0.656- 7 1.64 5 1.64
4 0.329 0.576 0.507- 7 1.66 8 1.70
5 0.332 0.220 0.566- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.607 0.317 0.455- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.286 0.517 0.657- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.484 0.612 0.446- 16 1.49 17 1.50 2 1.63 4 1.70
9 0.338 0.106 0.661- 5 1.48
10 0.223 0.205 0.464- 5 1.49
11 0.660 0.283 0.321- 6 1.48
12 0.709 0.295 0.561- 6 1.48
13 0.145 0.545 0.694- 7 1.49
14 0.377 0.582 0.755- 7 1.49
15 0.392 0.816 0.522- 18 0.77
16 0.469 0.659 0.306- 8 1.49
17 0.581 0.705 0.514- 8 1.50
18 0.324 0.783 0.507- 15 0.77
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)
0.476203980 0.224285470 0.486256930
0.570479550 0.474682130 0.453585230
0.305579400 0.354500750 0.656274190
0.329310390 0.576169690 0.507258830
0.331725560 0.219669950 0.565894200
0.607450480 0.316683470 0.454759760
0.286000800 0.517156280 0.656635900
0.484073650 0.612366790 0.446260900
0.338051280 0.105987900 0.660747400
0.223413150 0.204605920 0.464208070
0.660381990 0.282631570 0.320889330
0.708956050 0.294571360 0.560552760
0.145055100 0.544894640 0.694489110
0.376617700 0.581668530 0.755185390
0.392024280 0.816196450 0.521584160
0.469446670 0.658504750 0.305521150
0.580884950 0.705001770 0.513838780
0.324430960 0.782940410 0.507115970
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)
0.47620398 0.22428547 0.48625693
0.57047955 0.47468213 0.45358523
0.30557940 0.35450075 0.65627419
0.32931039 0.57616969 0.50725883
0.33172556 0.21966995 0.56589420
0.60745048 0.31668347 0.45475976
0.28600080 0.51715628 0.65663590
0.48407365 0.61236679 0.44626090
0.33805128 0.10598790 0.66074740
0.22341315 0.20460592 0.46420807
0.66038199 0.28263157 0.32088933
0.70895605 0.29457136 0.56055276
0.14505510 0.54489464 0.69448911
0.37661770 0.58166853 0.75518539
0.39202428 0.81619645 0.52158416
0.46944667 0.65850475 0.30552115
0.58088495 0.70500177 0.51383878
0.32443096 0.78294041 0.50711597
position of ions in cartesian coordinates (Angst):
4.76203980 2.24285470 4.86256930
5.70479550 4.74682130 4.53585230
3.05579400 3.54500750 6.56274190
3.29310390 5.76169690 5.07258830
3.31725560 2.19669950 5.65894200
6.07450480 3.16683470 4.54759760
2.86000800 5.17156280 6.56635900
4.84073650 6.12366790 4.46260900
3.38051280 1.05987900 6.60747400
2.23413150 2.04605920 4.64208070
6.60381990 2.82631570 3.20889330
7.08956050 2.94571360 5.60552760
1.45055100 5.44894640 6.94489110
3.76617700 5.81668530 7.55185390
3.92024280 8.16196450 5.21584160
4.69446670 6.58504750 3.05521150
5.80884950 7.05001770 5.13838780
3.24430960 7.82940410 5.07115970
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4061 (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 : 640
total energy-change (2. order) : 0.3712774E+03 (-0.1434987E+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 = 1143.58775822
-Hartree energ DENC = -2934.36698893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45182438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01440996
eigenvalues EBANDS = -271.10561421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.27738749 eV
energy without entropy = 371.29179745 energy(sigma->0) = 371.28219081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3673988E+03 (-0.3554015E+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 = 1143.58775822
-Hartree energ DENC = -2934.36698893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45182438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00466518
eigenvalues EBANDS = -638.52346942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.87860742 eV
energy without entropy = 3.87394224 energy(sigma->0) = 3.87705236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9991709E+02 (-0.9957426E+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 = 1143.58775822
-Hartree energ DENC = -2934.36698893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45182438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01534250
eigenvalues EBANDS = -738.45124058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03848641 eV
energy without entropy = -96.05382892 energy(sigma->0) = -96.04360058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4478173E+01 (-0.4466436E+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 = 1143.58775822
-Hartree energ DENC = -2934.36698893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45182438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02165962
eigenvalues EBANDS = -742.93573110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51665983 eV
energy without entropy = -100.53831945 energy(sigma->0) = -100.52387970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8828204E-01 (-0.8824074E-01)
number of electron 49.9999812 magnetization
augmentation part 2.6929349 magnetization
Broyden mixing:
rms(total) = 0.22613E+01 rms(broyden)= 0.22604E+01
rms(prec ) = 0.27614E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -2934.36698893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45182438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02132212
eigenvalues EBANDS = -743.02367564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.60494187 eV
energy without entropy = -100.62626399 energy(sigma->0) = -100.61204924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8554645E+01 (-0.3055230E+01)
number of electron 49.9999839 magnetization
augmentation part 2.1267475 magnetization
Broyden mixing:
rms(total) = 0.11829E+01 rms(broyden)= 0.11826E+01
rms(prec ) = 0.13143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3035.78133545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18003315
PAW double counting = 3147.77534438 -3086.14955556
entropy T*S EENTRO = 0.01765743
eigenvalues EBANDS = -638.31535057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.05029721 eV
energy without entropy = -92.06795464 energy(sigma->0) = -92.05618302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8358756E+00 (-0.1720335E+00)
number of electron 49.9999841 magnetization
augmentation part 2.0380462 magnetization
Broyden mixing:
rms(total) = 0.48072E+00 rms(broyden)= 0.48065E+00
rms(prec ) = 0.58552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
1.1205 1.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3062.55035160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.31366867
PAW double counting = 4851.48417841 -4789.98211137
entropy T*S EENTRO = 0.01498151
eigenvalues EBANDS = -612.71769663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21442159 eV
energy without entropy = -91.22940310 energy(sigma->0) = -91.21941543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3778669E+00 (-0.5541756E-01)
number of electron 49.9999840 magnetization
augmentation part 2.0598141 magnetization
Broyden mixing:
rms(total) = 0.16461E+00 rms(broyden)= 0.16459E+00
rms(prec ) = 0.22532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1856 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3078.16929016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56972359
PAW double counting = 5600.64214556 -5539.14385752
entropy T*S EENTRO = 0.01327778
eigenvalues EBANDS = -597.97146338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83655472 eV
energy without entropy = -90.84983250 energy(sigma->0) = -90.84098065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8752107E-01 (-0.1267460E-01)
number of electron 49.9999841 magnetization
augmentation part 2.0608853 magnetization
Broyden mixing:
rms(total) = 0.42168E-01 rms(broyden)= 0.42144E-01
rms(prec ) = 0.86717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.3864 1.0918 1.0918 1.5591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3094.40593585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57433677
PAW double counting = 5898.72894596 -5837.28745540
entropy T*S EENTRO = 0.01287754
eigenvalues EBANDS = -582.59471208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74903365 eV
energy without entropy = -90.76191118 energy(sigma->0) = -90.75332616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1007131E-01 (-0.3650582E-02)
number of electron 49.9999841 magnetization
augmentation part 2.0522434 magnetization
Broyden mixing:
rms(total) = 0.28371E-01 rms(broyden)= 0.28361E-01
rms(prec ) = 0.53990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
2.5038 2.5038 0.9483 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3103.49922018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92986324
PAW double counting = 5916.43148093 -5855.00130901
entropy T*S EENTRO = 0.01290803
eigenvalues EBANDS = -573.83559476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73896234 eV
energy without entropy = -90.75187036 energy(sigma->0) = -90.74326501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.4033375E-02 (-0.9038853E-03)
number of electron 49.9999841 magnetization
augmentation part 2.0576626 magnetization
Broyden mixing:
rms(total) = 0.13975E-01 rms(broyden)= 0.13969E-01
rms(prec ) = 0.29983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
2.7036 1.9816 1.6864 0.9662 1.1587 1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3106.19403716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89701474
PAW double counting = 5837.66238426 -5776.19087133
entropy T*S EENTRO = 0.01291335
eigenvalues EBANDS = -571.15330898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74299571 eV
energy without entropy = -90.75590907 energy(sigma->0) = -90.74730016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2924094E-02 (-0.2137888E-03)
number of electron 49.9999841 magnetization
augmentation part 2.0564476 magnetization
Broyden mixing:
rms(total) = 0.82428E-02 rms(broyden)= 0.82418E-02
rms(prec ) = 0.18852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7532
3.5037 2.5117 2.0483 1.1265 1.1265 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3108.86466013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98991425
PAW double counting = 5858.53246663 -5797.06079068
entropy T*S EENTRO = 0.01283085
eigenvalues EBANDS = -568.57859014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74591980 eV
energy without entropy = -90.75875065 energy(sigma->0) = -90.75019675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3847693E-02 (-0.1372510E-03)
number of electron 49.9999841 magnetization
augmentation part 2.0569386 magnetization
Broyden mixing:
rms(total) = 0.63089E-02 rms(broyden)= 0.63076E-02
rms(prec ) = 0.11036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7428
3.6034 2.3606 2.3606 0.9384 1.1342 1.1342 1.2057 1.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3110.50275884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99085418
PAW double counting = 5847.34014001 -5785.86002908
entropy T*S EENTRO = 0.01281772
eigenvalues EBANDS = -566.95370089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74976750 eV
energy without entropy = -90.76258522 energy(sigma->0) = -90.75404007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3561689E-02 (-0.1192007E-03)
number of electron 49.9999841 magnetization
augmentation part 2.0554874 magnetization
Broyden mixing:
rms(total) = 0.42798E-02 rms(broyden)= 0.42757E-02
rms(prec ) = 0.70962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
5.2196 2.6561 2.2681 1.4170 1.1118 1.1118 0.8821 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3111.33192145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00838544
PAW double counting = 5856.71547422 -5795.24032687
entropy T*S EENTRO = 0.01291176
eigenvalues EBANDS = -566.14076171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75332919 eV
energy without entropy = -90.76624095 energy(sigma->0) = -90.75763311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1547376E-02 (-0.2490376E-04)
number of electron 49.9999841 magnetization
augmentation part 2.0552501 magnetization
Broyden mixing:
rms(total) = 0.40884E-02 rms(broyden)= 0.40880E-02
rms(prec ) = 0.58081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8801
5.8593 2.7300 2.3219 1.7987 1.1077 1.1077 0.9369 0.9369 1.0011 1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3111.54275265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00709563
PAW double counting = 5857.78104736 -5796.30597390
entropy T*S EENTRO = 0.01289658
eigenvalues EBANDS = -565.93009899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75487656 eV
energy without entropy = -90.76777314 energy(sigma->0) = -90.75917542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1367333E-02 (-0.3659364E-04)
number of electron 49.9999841 magnetization
augmentation part 2.0557168 magnetization
Broyden mixing:
rms(total) = 0.17890E-02 rms(broyden)= 0.17863E-02
rms(prec ) = 0.28039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
6.8069 3.1958 2.6041 1.9728 1.1508 1.1508 1.2280 0.9660 0.8954 1.0118
1.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3111.53081096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00148498
PAW double counting = 5856.40327541 -5794.92756315
entropy T*S EENTRO = 0.01286732
eigenvalues EBANDS = -565.93840692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75624390 eV
energy without entropy = -90.76911121 energy(sigma->0) = -90.76053300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7885708E-03 (-0.1211560E-04)
number of electron 49.9999841 magnetization
augmentation part 2.0562087 magnetization
Broyden mixing:
rms(total) = 0.13955E-02 rms(broyden)= 0.13947E-02
rms(prec ) = 0.18319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9727
7.0517 3.4214 2.5592 2.0914 1.4153 1.1336 1.1336 0.9280 0.9923 0.9923
0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3111.44091437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99500975
PAW double counting = 5854.96181560 -5793.48519256
entropy T*S EENTRO = 0.01288136
eigenvalues EBANDS = -566.02354167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75703247 eV
energy without entropy = -90.76991383 energy(sigma->0) = -90.76132626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2158688E-03 (-0.2016384E-05)
number of electron 49.9999841 magnetization
augmentation part 2.0561992 magnetization
Broyden mixing:
rms(total) = 0.82594E-03 rms(broyden)= 0.82585E-03
rms(prec ) = 0.10809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0540
7.4701 4.0125 2.5575 2.5575 1.7699 1.0204 1.0204 1.1521 1.1521 1.0487
1.0487 0.9462 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3111.41614387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99355800
PAW double counting = 5854.50198651 -5793.02527233
entropy T*S EENTRO = 0.01288354
eigenvalues EBANDS = -566.04716961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75724834 eV
energy without entropy = -90.77013188 energy(sigma->0) = -90.76154285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1558933E-03 (-0.2649706E-05)
number of electron 49.9999841 magnetization
augmentation part 2.0560075 magnetization
Broyden mixing:
rms(total) = 0.29527E-03 rms(broyden)= 0.29478E-03
rms(prec ) = 0.42044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9924
7.5573 4.1841 2.5846 2.4610 1.8154 1.0629 1.0629 1.1081 1.1081 1.0487
0.8772 0.9664 1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3111.40296782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99351055
PAW double counting = 5854.91271565 -5793.43612911
entropy T*S EENTRO = 0.01288650
eigenvalues EBANDS = -566.06032942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75740423 eV
energy without entropy = -90.77029073 energy(sigma->0) = -90.76169973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1632865E-04 (-0.1697399E-06)
number of electron 49.9999841 magnetization
augmentation part 2.0559900 magnetization
Broyden mixing:
rms(total) = 0.15705E-03 rms(broyden)= 0.15700E-03
rms(prec ) = 0.25080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0795
7.7760 4.6595 2.7113 2.7113 2.1939 1.8218 1.0172 1.0172 1.1787 1.1787
1.0903 1.0903 0.9146 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3111.40779591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99384574
PAW double counting = 5855.08370715 -5793.60713405
entropy T*S EENTRO = 0.01288490
eigenvalues EBANDS = -566.05583781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75742056 eV
energy without entropy = -90.77030546 energy(sigma->0) = -90.76171552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.3427423E-04 (-0.6201781E-06)
number of electron 49.9999841 magnetization
augmentation part 2.0559889 magnetization
Broyden mixing:
rms(total) = 0.26814E-03 rms(broyden)= 0.26799E-03
rms(prec ) = 0.34825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0099
7.8428 4.8631 2.8499 2.5569 2.0426 1.8371 1.0587 1.0587 1.1364 1.1364
0.9823 0.9823 0.9384 0.9384 0.9673 0.9673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3111.41373080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99417193
PAW double counting = 5855.04343886 -5793.56690980
entropy T*S EENTRO = 0.01288384
eigenvalues EBANDS = -566.05021828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75745483 eV
energy without entropy = -90.77033867 energy(sigma->0) = -90.76174945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4404669E-06 (-0.8654835E-07)
number of electron 49.9999841 magnetization
augmentation part 2.0559889 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.58775822
-Hartree energ DENC = -3111.41715700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99433615
PAW double counting = 5855.17650386 -5793.70002262
entropy T*S EENTRO = 0.01288532
eigenvalues EBANDS = -566.04691040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75745527 eV
energy without entropy = -90.77034059 energy(sigma->0) = -90.76175038
--------------------------------------------------------------------------------------------------------
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 -79.6572 2 -79.6678 3 -79.7450 4 -79.6300 5 -93.1476
6 -92.9995 7 -93.1962 8 -93.2734 9 -39.6380 10 -39.6609
11 -39.5798 12 -39.5520 13 -39.8562 14 -39.7093 15 -40.6293
16 -39.7315 17 -39.6543 18 -40.7568
E-fermi : -5.6420 XC(G=0): -2.5615 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.8129 2.00000
3 -23.7072 2.00000
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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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-16.754 20.558 0.054 0.028 -0.005 -0.068 -0.035 0.007
-0.042 0.054 -10.247 0.009 -0.043 12.657 -0.012 0.058
-0.022 0.028 0.009 -10.236 0.054 -0.012 12.643 -0.072
0.004 -0.005 -0.043 0.054 -10.344 0.058 -0.072 12.787
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0.027 -0.035 -0.012 12.643 -0.072 0.016 -15.534 0.097
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total augmentation occupancy for first ion, spin component: 1
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0.150 0.138 2.275 -0.028 0.091 0.286 -0.014 0.060
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-0.005 -0.003 0.060 -0.073 0.420 0.017 -0.020 0.079
------------------------ 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 338.73247 1303.27952 -498.42637 -87.29065 -82.38984 -624.73334
Hartree 992.75809 1733.68945 384.96765 -62.90516 -61.32877 -415.74509
E(xc) -204.44376 -203.95397 -205.12333 -0.06816 0.02513 -0.47383
Local -1904.23232 -3595.52763 -481.38014 149.54486 143.63188 1023.85300
n-local 15.29502 14.17170 15.19244 0.65535 -0.74015 0.05540
augment 7.29051 7.02652 8.04543 -0.04984 0.07218 0.58081
Kinetic 741.98947 735.11279 765.91384 -1.57105 1.05760 17.33287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0774627 1.3314343 -3.2774376 -1.6846498 0.3280385 0.8698278
in kB -8.1349957 2.1331939 -5.2510363 -2.6991078 0.5255758 1.3936184
external PRESSURE = -3.7509460 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.193E+03 0.721E+02 0.471E+02 -.210E+03 -.810E+02 -.204E+01 0.173E+02 0.900E+01 0.576E-04 -.913E-03 -.288E-03
-.174E+03 -.617E+02 0.631E+02 0.184E+03 0.666E+02 -.616E+02 -.106E+02 -.506E+01 -.156E+01 -.402E-03 0.152E-03 -.178E-03
0.102E+03 0.688E+02 -.182E+03 -.103E+03 -.749E+02 0.199E+03 0.140E+01 0.600E+01 -.174E+02 -.136E-03 0.398E-04 -.963E-04
0.150E+03 -.118E+03 0.852E+02 -.168E+03 0.122E+03 -.103E+03 0.187E+02 -.409E+01 0.175E+02 -.374E-03 0.568E-03 -.435E-03
0.107E+03 0.149E+03 -.815E+01 -.109E+03 -.152E+03 0.834E+01 0.224E+01 0.288E+01 -.238E+00 0.350E-03 -.131E-03 -.183E-03
-.172E+03 0.777E+02 0.483E+02 0.175E+03 -.784E+02 -.489E+02 -.287E+01 0.526E+00 0.578E+00 -.214E-03 -.108E-02 0.608E-05
0.972E+02 -.918E+02 -.143E+03 -.972E+02 0.936E+02 0.146E+03 0.181E+00 -.179E+01 -.295E+01 0.789E-04 0.253E-03 -.371E-03
-.521E+02 -.157E+03 0.762E+02 0.567E+02 0.159E+03 -.790E+02 -.496E+01 -.162E+01 0.283E+01 -.942E-03 0.691E-03 0.748E-04
0.762E+01 0.410E+02 -.316E+02 -.754E+01 -.436E+02 0.337E+02 -.160E+00 0.246E+01 -.207E+01 0.179E-04 -.720E-04 -.569E-05
0.420E+02 0.200E+02 0.300E+02 -.443E+02 -.203E+02 -.320E+02 0.228E+01 0.325E+00 0.215E+01 0.187E-04 -.329E-04 -.177E-04
-.298E+02 0.173E+02 0.448E+02 0.309E+02 -.181E+02 -.478E+02 -.116E+01 0.711E+00 0.292E+01 0.242E-04 -.997E-04 -.691E-04
-.449E+02 0.141E+02 -.272E+02 0.472E+02 -.147E+02 0.295E+02 -.219E+01 0.469E+00 -.228E+01 0.288E-04 -.732E-04 0.313E-04
0.472E+02 -.158E+02 -.231E+02 -.503E+02 0.165E+02 0.237E+02 0.303E+01 -.567E+00 -.887E+00 0.558E-05 0.254E-04 0.354E-04
-.150E+02 -.259E+02 -.480E+02 0.170E+02 0.272E+02 0.503E+02 -.192E+01 -.140E+01 -.210E+01 -.111E-04 0.660E-04 0.202E-04
-.134E+02 -.343E+02 -.606E+01 0.172E+02 0.369E+02 0.699E+01 -.421E+01 -.221E+01 -.100E+01 -.755E-05 -.345E-05 -.665E-05
-.162E+01 -.249E+02 0.499E+02 0.111E+01 0.258E+02 -.528E+02 0.250E+00 -.100E+01 0.302E+01 -.337E-04 0.886E-04 -.205E-04
-.358E+02 -.379E+02 -.129E+02 0.374E+02 0.398E+02 0.145E+02 -.213E+01 -.183E+01 -.130E+01 -.899E-04 0.111E-03 -.152E-04
0.306E+02 -.255E+02 0.536E+01 -.346E+02 0.241E+02 -.617E+01 0.440E+01 0.211E+01 0.865E+00 0.204E-04 -.599E-04 0.257E-05
-----------------------------------------------------------------------------------------------
-.197E+00 -.132E+02 -.712E+01 0.711E-14 0.249E-13 0.639E-13 0.207E+00 0.132E+02 0.713E+01 -.161E-02 -.471E-03 -.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76204 2.24285 4.86257 -0.361024 -0.027186 0.086717
5.70480 4.74682 4.53585 0.059944 -0.147154 -0.079574
3.05579 3.54501 6.56274 0.038384 -0.130784 0.071049
3.29310 5.76170 5.07259 0.745321 -0.088103 -0.022515
3.31726 2.19670 5.65894 0.147481 -0.104010 -0.053997
6.07450 3.16683 4.54760 0.246571 -0.147083 -0.065738
2.86001 5.17156 6.56636 0.233615 0.027276 -0.176769
4.84074 6.12367 4.46261 -0.296110 -0.174842 0.002658
3.38051 1.05988 6.60747 -0.074987 -0.075964 0.015524
2.23413 2.04606 4.64208 0.056359 0.017266 0.070611
6.60382 2.82632 3.20889 0.014238 -0.161300 -0.122873
7.08956 2.94571 5.60553 0.072134 -0.038920 0.081993
1.45055 5.44895 6.94489 -0.052453 0.107358 -0.287335
3.76618 5.81669 7.55185 0.085373 -0.104688 0.146926
3.92024 8.16196 5.21584 -0.475957 0.379252 -0.067010
4.69447 6.58505 3.05521 -0.257062 -0.064108 0.065117
5.80885 7.05002 5.13839 -0.574112 0.090854 0.276505
3.24431 7.82940 5.07116 0.392285 0.642137 0.058711
-----------------------------------------------------------------------------------
total drift: 0.008393 -0.023215 0.011109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7574552723 eV
energy without entropy= -90.7703405920 energy(sigma->0) = -90.76175038
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.233 2.998 0.004 4.235
3 1.235 2.977 0.005 4.217
4 1.244 2.937 0.006 4.186
5 0.672 0.951 0.303 1.926
6 0.673 0.971 0.322 1.966
7 0.674 0.958 0.300 1.932
8 0.671 0.934 0.291 1.896
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.17 15.71 1.24 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.210
User time (sec): 158.490
System time (sec): 0.720
Elapsed time (sec): 159.334
Maximum memory used (kb): 882580.
Average memory used (kb): N/A
Minor page faults: 153202
Major page faults: 0
Voluntary context switches: 2223