iterations/neb0_image09_iter259_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 08:35:36
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 0.214 0.495- 5 1.64 6 1.64
2 0.570 0.450 0.407- 6 1.64 8 1.64
3 0.323 0.350 0.674- 7 1.64 5 1.65
4 0.375 0.580 0.542- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.295 0.446- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.098 0.673- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.294 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.916 0.434- 18 0.75
16 0.475 0.672 0.330- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.278 0.859 0.466- 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)
0.472379430 0.214007760 0.494552350
0.570305010 0.450464960 0.406801620
0.322872620 0.350427830 0.674475000
0.374921220 0.580184930 0.541797590
0.333338230 0.214731320 0.581693440
0.606628740 0.295174880 0.445937080
0.300503880 0.513174870 0.672092210
0.511915970 0.597140830 0.452455320
0.334236590 0.097660250 0.672777370
0.219028840 0.210303530 0.486343500
0.658910960 0.228494400 0.324008870
0.706267020 0.294438370 0.556891820
0.155677470 0.544356810 0.659436050
0.359100610 0.567282840 0.797723770
0.314942530 0.916294950 0.434129320
0.475487510 0.672400340 0.329972750
0.615074720 0.667380950 0.534025290
0.278494780 0.858598110 0.465944310
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)
0.47237943 0.21400776 0.49455235
0.57030501 0.45046496 0.40680162
0.32287262 0.35042783 0.67447500
0.37492122 0.58018493 0.54179759
0.33333823 0.21473132 0.58169344
0.60662874 0.29517488 0.44593708
0.30050388 0.51317487 0.67209221
0.51191597 0.59714083 0.45245532
0.33423659 0.09766025 0.67277737
0.21902884 0.21030353 0.48634350
0.65891096 0.22849440 0.32400887
0.70626702 0.29443837 0.55689182
0.15567747 0.54435681 0.65943605
0.35910061 0.56728284 0.79772377
0.31494253 0.91629495 0.43412932
0.47548751 0.67240034 0.32997275
0.61507472 0.66738095 0.53402529
0.27849478 0.85859811 0.46594431
position of ions in cartesian coordinates (Angst):
4.72379430 2.14007760 4.94552350
5.70305010 4.50464960 4.06801620
3.22872620 3.50427830 6.74475000
3.74921220 5.80184930 5.41797590
3.33338230 2.14731320 5.81693440
6.06628740 2.95174880 4.45937080
3.00503880 5.13174870 6.72092210
5.11915970 5.97140830 4.52455320
3.34236590 0.97660250 6.72777370
2.19028840 2.10303530 4.86343500
6.58910960 2.28494400 3.24008870
7.06267020 2.94438370 5.56891820
1.55677470 5.44356810 6.59436050
3.59100610 5.67282840 7.97723770
3.14942530 9.16294950 4.34129320
4.75487510 6.72400340 3.29972750
6.15074720 6.67380950 5.34025290
2.78494780 8.58598110 4.65944310
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4065 (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) : 0.3741380E+03 (-0.1428129E+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 = 1068.68868762
-Hartree energ DENC = -2859.99696134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05202832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02037686
eigenvalues EBANDS = -267.35097717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.13797229 eV
energy without entropy = 374.11759543 energy(sigma->0) = 374.13118000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708299E+03 (-0.3581805E+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 = 1068.68868762
-Hartree energ DENC = -2859.99696134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05202832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145483
eigenvalues EBANDS = -638.16192733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30810009 eV
energy without entropy = 3.30664527 energy(sigma->0) = 3.30761515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000712E+03 (-0.9974313E+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 = 1068.68868762
-Hartree energ DENC = -2859.99696134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05202832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01432617
eigenvalues EBANDS = -738.24604030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76314154 eV
energy without entropy = -96.77746771 energy(sigma->0) = -96.76791693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4519607E+01 (-0.4509092E+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 = 1068.68868762
-Hartree energ DENC = -2859.99696134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05202832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01770173
eigenvalues EBANDS = -742.76902274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28274842 eV
energy without entropy = -101.30045015 energy(sigma->0) = -101.28864900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8849200E-01 (-0.8845478E-01)
number of electron 49.9999955 magnetization
augmentation part 2.7034290 magnetization
Broyden mixing:
rms(total) = 0.22721E+01 rms(broyden)= 0.22712E+01
rms(prec ) = 0.27757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -2859.99696134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05202832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01735709
eigenvalues EBANDS = -742.85717010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37124042 eV
energy without entropy = -101.38859751 energy(sigma->0) = -101.37702612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8689424E+01 (-0.3102915E+01)
number of electron 49.9999959 magnetization
augmentation part 2.1343741 magnetization
Broyden mixing:
rms(total) = 0.11909E+01 rms(broyden)= 0.11905E+01
rms(prec ) = 0.13232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -2962.18882368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90012022
PAW double counting = 3158.57330303 -3096.97070869
entropy T*S EENTRO = 0.01787728
eigenvalues EBANDS = -637.33742389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68181691 eV
energy without entropy = -92.69969419 energy(sigma->0) = -92.68777600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8693846E+00 (-0.1718257E+00)
number of electron 49.9999960 magnetization
augmentation part 2.0484416 magnetization
Broyden mixing:
rms(total) = 0.47954E+00 rms(broyden)= 0.47947E+00
rms(prec ) = 0.58315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1139 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -2988.61841917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08558212
PAW double counting = 4877.36308974 -4815.88715940
entropy T*S EENTRO = 0.01563493
eigenvalues EBANDS = -612.09499933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81243228 eV
energy without entropy = -91.82806721 energy(sigma->0) = -91.81764393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759063E+00 (-0.5412658E-01)
number of electron 49.9999961 magnetization
augmentation part 2.0670012 magnetization
Broyden mixing:
rms(total) = 0.16274E+00 rms(broyden)= 0.16273E+00
rms(prec ) = 0.22159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1948 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3004.23809261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39140314
PAW double counting = 5648.61517198 -5587.15228162
entropy T*S EENTRO = 0.01422167
eigenvalues EBANDS = -597.39078738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43652600 eV
energy without entropy = -91.45074767 energy(sigma->0) = -91.44126656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8128874E-01 (-0.1324264E-01)
number of electron 49.9999961 magnetization
augmentation part 2.0693588 magnetization
Broyden mixing:
rms(total) = 0.42206E-01 rms(broyden)= 0.42185E-01
rms(prec ) = 0.84934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
2.4324 1.0972 1.0972 1.6776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3019.96124488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39618246
PAW double counting = 5950.06303710 -5888.65304454
entropy T*S EENTRO = 0.01420047
eigenvalues EBANDS = -582.53820668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35523726 eV
energy without entropy = -91.36943773 energy(sigma->0) = -91.35997075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8122656E-02 (-0.4460333E-02)
number of electron 49.9999961 magnetization
augmentation part 2.0586506 magnetization
Broyden mixing:
rms(total) = 0.30167E-01 rms(broyden)= 0.30155E-01
rms(prec ) = 0.52939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
2.4784 2.4784 0.9481 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3029.78271678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78236294
PAW double counting = 5962.25371178 -5900.85891519
entropy T*S EENTRO = 0.01456719
eigenvalues EBANDS = -573.07996337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34711460 eV
energy without entropy = -91.36168180 energy(sigma->0) = -91.35197034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4509671E-02 (-0.1259833E-02)
number of electron 49.9999961 magnetization
augmentation part 2.0659259 magnetization
Broyden mixing:
rms(total) = 0.13763E-01 rms(broyden)= 0.13754E-01
rms(prec ) = 0.29404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6576
2.8042 1.9394 1.9394 0.9471 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3030.97641012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69139627
PAW double counting = 5884.22257238 -5822.78091435
entropy T*S EENTRO = 0.01449758
eigenvalues EBANDS = -571.84660486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35162428 eV
energy without entropy = -91.36612186 energy(sigma->0) = -91.35645680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3088604E-02 (-0.2797622E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0662670 magnetization
Broyden mixing:
rms(total) = 0.10792E-01 rms(broyden)= 0.10791E-01
rms(prec ) = 0.18985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
3.6374 2.5349 2.0531 1.1515 1.1515 0.9673 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3033.98850983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79065620
PAW double counting = 5900.42956716 -5838.98527289
entropy T*S EENTRO = 0.01447314
eigenvalues EBANDS = -568.93946548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35471288 eV
energy without entropy = -91.36918602 energy(sigma->0) = -91.35953726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3582391E-02 (-0.1600221E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0637172 magnetization
Broyden mixing:
rms(total) = 0.42866E-02 rms(broyden)= 0.42831E-02
rms(prec ) = 0.86749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8640
4.3285 2.5271 2.1994 1.5458 0.9542 1.0385 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3035.65519300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80914753
PAW double counting = 5901.29033137 -5839.84754778
entropy T*S EENTRO = 0.01452178
eigenvalues EBANDS = -567.29339399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35829527 eV
energy without entropy = -91.37281705 energy(sigma->0) = -91.36313587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3547146E-02 (-0.6839439E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0638077 magnetization
Broyden mixing:
rms(total) = 0.31519E-02 rms(broyden)= 0.31498E-02
rms(prec ) = 0.52295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9152
5.5041 2.6545 2.3146 1.6049 0.9207 1.0436 1.0436 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3036.18279285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80953274
PAW double counting = 5905.84609827 -5844.40366523
entropy T*S EENTRO = 0.01454954
eigenvalues EBANDS = -566.76940371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36184242 eV
energy without entropy = -91.37639196 energy(sigma->0) = -91.36669226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1045498E-02 (-0.1114371E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0633374 magnetization
Broyden mixing:
rms(total) = 0.30275E-02 rms(broyden)= 0.30271E-02
rms(prec ) = 0.44382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
5.9613 2.7409 2.1490 1.9399 0.9599 0.9599 1.1479 1.1479 1.2717 1.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3036.35173645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81395679
PAW double counting = 5907.30823798 -5845.86746436
entropy T*S EENTRO = 0.01454063
eigenvalues EBANDS = -566.60426132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36288791 eV
energy without entropy = -91.37742854 energy(sigma->0) = -91.36773479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1415783E-02 (-0.3864979E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0642728 magnetization
Broyden mixing:
rms(total) = 0.23229E-02 rms(broyden)= 0.23204E-02
rms(prec ) = 0.31924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9976
6.8342 3.1770 2.5388 1.9867 1.1566 1.1566 1.1694 0.9559 0.9559 1.0211
1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3036.22518579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80149361
PAW double counting = 5900.94926432 -5839.50585618
entropy T*S EENTRO = 0.01450881
eigenvalues EBANDS = -566.72236729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36430370 eV
energy without entropy = -91.37881250 energy(sigma->0) = -91.36913997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2884201E-03 (-0.5815919E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0641608 magnetization
Broyden mixing:
rms(total) = 0.13954E-02 rms(broyden)= 0.13952E-02
rms(prec ) = 0.18414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9449
6.9790 3.2943 2.5374 2.0879 1.4511 1.0080 1.0080 1.1489 1.1489 0.9419
0.9419 0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3036.25289651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80262579
PAW double counting = 5902.78456977 -5841.34198404
entropy T*S EENTRO = 0.01452182
eigenvalues EBANDS = -566.69526777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36459212 eV
energy without entropy = -91.37911394 energy(sigma->0) = -91.36943272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1909568E-03 (-0.5005773E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0642110 magnetization
Broyden mixing:
rms(total) = 0.10607E-02 rms(broyden)= 0.10598E-02
rms(prec ) = 0.13511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
7.2398 3.8703 2.4432 2.4432 1.7454 1.1569 1.1569 1.0756 1.0756 0.9303
0.9303 0.9461 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3036.21586998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80065272
PAW double counting = 5901.91559001 -5840.47257887
entropy T*S EENTRO = 0.01452743
eigenvalues EBANDS = -566.73094321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36478307 eV
energy without entropy = -91.37931051 energy(sigma->0) = -91.36962555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1550936E-03 (-0.1649202E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0640340 magnetization
Broyden mixing:
rms(total) = 0.43627E-03 rms(broyden)= 0.43608E-03
rms(prec ) = 0.58960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
7.5809 4.3508 2.7199 2.3807 1.9039 0.9824 0.9824 1.1739 1.1739 1.1103
1.1103 0.9399 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3036.21625666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80124064
PAW double counting = 5902.70946393 -5841.26672756
entropy T*S EENTRO = 0.01452960
eigenvalues EBANDS = -566.73102695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36493817 eV
energy without entropy = -91.37946777 energy(sigma->0) = -91.36978137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3912577E-04 (-0.7390381E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0639071 magnetization
Broyden mixing:
rms(total) = 0.20266E-03 rms(broyden)= 0.20237E-03
rms(prec ) = 0.28841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0009
7.6624 4.5473 2.6006 2.6006 1.9398 0.9870 0.9870 1.1965 1.1965 1.2613
1.1586 1.1586 0.9076 0.9076 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3036.22683246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80211460
PAW double counting = 5902.99573156 -5841.55312198
entropy T*S EENTRO = 0.01452734
eigenvalues EBANDS = -566.72123517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36497729 eV
energy without entropy = -91.37950463 energy(sigma->0) = -91.36981974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.2208112E-04 (-0.4207435E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0639267 magnetization
Broyden mixing:
rms(total) = 0.19715E-03 rms(broyden)= 0.19699E-03
rms(prec ) = 0.25485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
7.8933 4.8996 2.7828 2.7828 2.0961 1.7974 0.9858 0.9858 1.1945 1.1945
1.1202 1.1202 0.9327 0.9327 0.9053 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3036.21908366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80171928
PAW double counting = 5902.69372341 -5841.25103607
entropy T*S EENTRO = 0.01452514
eigenvalues EBANDS = -566.72868629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36499937 eV
energy without entropy = -91.37952452 energy(sigma->0) = -91.36984109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5664563E-05 (-0.1105039E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0639267 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.68868762
-Hartree energ DENC = -3036.21895918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80171820
PAW double counting = 5902.66730107 -5841.22461737
entropy T*S EENTRO = 0.01452556
eigenvalues EBANDS = -566.72881213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36500504 eV
energy without entropy = -91.37953060 energy(sigma->0) = -91.36984689
--------------------------------------------------------------------------------------------------------
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 -79.6988 2 -79.7166 3 -79.7265 4 -79.7317 5 -93.1397
6 -93.1449 7 -93.1583 8 -93.1539 9 -39.6811 10 -39.6556
11 -39.6862 12 -39.6395 13 -39.6953 14 -39.6934 15 -40.4044
16 -39.6927 17 -39.6675 18 -40.4066
E-fermi : -5.7134 XC(G=0): -2.6029 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3206 2.00000
2 -23.7965 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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--------------------------------------------------------------------------------------------------------
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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-16.765 20.571 0.049 0.024 -0.003 -0.062 -0.030 0.004
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-0.019 0.024 0.012 -10.253 0.064 -0.016 12.666 -0.086
0.002 -0.003 -0.037 0.064 -10.349 0.049 -0.086 12.794
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.050 -0.087 0.417 0.014 -0.024 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 131.12581 1241.14363 -303.58287 -39.21974 -36.96706 -730.49014
Hartree 827.51447 1685.80739 522.89585 -34.29348 -23.62319 -472.06384
E(xc) -204.55642 -203.94437 -204.84001 0.05747 -0.07719 -0.65705
Local -1537.25620 -3483.62861 -809.75656 75.81000 57.45035 1177.19888
n-local 14.87460 13.90362 15.32407 -0.47943 0.18324 1.00727
augment 7.63350 6.97473 7.99211 0.00970 0.05411 0.78432
Kinetic 750.13198 729.35484 761.35218 -1.89102 2.95944 24.00545
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9992020 -2.8557051 -3.0821706 -0.0064957 -0.0203086 -0.2151042
in kB -4.8052535 -4.5753460 -4.9381839 -0.0104073 -0.0325380 -0.3446350
external PRESSURE = -4.7729278 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.577E+02 0.360E+02 -.199E+03 -.654E+02 -.967E+00 0.159E+02 0.765E+01 0.930E-04 0.115E-03 0.183E-03
-.130E+03 -.446E+02 0.157E+03 0.134E+03 0.463E+02 -.174E+03 -.415E+01 -.164E+01 0.169E+02 0.205E-03 0.227E-03 -.463E-03
0.837E+02 0.567E+02 -.186E+03 -.812E+02 -.623E+02 0.205E+03 -.250E+01 0.557E+01 -.186E+02 -.845E-04 -.123E-03 0.700E-03
0.896E+02 -.158E+03 0.181E+02 -.102E+03 0.168E+03 -.264E+02 0.124E+02 -.978E+01 0.832E+01 -.443E-04 0.333E-03 0.391E-04
0.114E+03 0.138E+03 -.192E+02 -.117E+03 -.141E+03 0.190E+02 0.248E+01 0.245E+01 0.213E+00 -.717E-03 0.393E-03 0.867E-03
-.166E+03 0.811E+02 0.415E+02 0.169E+03 -.823E+02 -.415E+02 -.327E+01 0.124E+01 -.437E-01 0.550E-03 0.811E-03 -.359E-03
0.106E+03 -.917E+02 -.132E+03 -.107E+03 0.934E+02 0.134E+03 0.164E+01 -.162E+01 -.219E+01 0.131E-03 -.439E-03 0.109E-03
-.771E+02 -.154E+03 0.608E+02 0.786E+02 0.157E+03 -.614E+02 -.147E+01 -.308E+01 0.629E+00 0.499E-04 -.299E-03 -.114E-03
0.928E+01 0.407E+02 -.314E+02 -.926E+01 -.433E+02 0.334E+02 -.227E-01 0.255E+01 -.198E+01 -.533E-04 -.413E-04 0.759E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.289E+02 0.242E+01 0.104E+00 0.203E+01 -.712E-04 0.151E-05 0.281E-04
-.288E+02 0.254E+02 0.401E+02 0.299E+02 -.269E+02 -.427E+02 -.113E+01 0.144E+01 0.265E+01 0.499E-04 0.359E-05 -.804E-04
-.453E+02 0.941E+01 -.281E+02 0.474E+02 -.942E+01 0.304E+02 -.210E+01 0.233E-01 -.234E+01 0.636E-04 0.415E-04 0.408E-04
0.506E+02 -.169E+02 -.909E+01 -.537E+02 0.175E+02 0.884E+01 0.311E+01 -.673E+00 0.279E+00 -.120E-04 -.134E-04 0.543E-04
-.666E+01 -.234E+02 -.488E+02 0.790E+01 0.246E+02 0.515E+02 -.125E+01 -.115E+01 -.269E+01 0.905E-05 0.385E-05 0.477E-04
-.116E+00 -.130E+02 0.179E+02 0.251E+01 0.168E+02 -.200E+02 -.243E+01 -.383E+01 0.214E+01 0.156E-04 -.415E-04 0.294E-04
0.285E+01 -.317E+02 0.432E+02 -.362E+01 0.333E+02 -.459E+02 0.809E+00 -.164E+01 0.267E+01 0.204E-04 0.194E-04 -.355E-04
-.388E+02 -.331E+02 -.182E+02 0.410E+02 0.346E+02 0.199E+02 -.218E+01 -.149E+01 -.172E+01 -.230E-04 0.405E-05 -.863E-06
0.223E+02 0.824E+01 -.173E+01 -.247E+02 -.121E+02 0.382E+01 0.244E+01 0.386E+01 -.211E+01 0.499E-04 0.113E-04 0.206E-04
-----------------------------------------------------------------------------------------------
-.388E+01 -.826E+01 -.118E+02 -.355E-13 -.144E-12 0.488E-13 0.386E+01 0.824E+01 0.118E+02 0.233E-03 0.101E-02 0.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72379 2.14008 4.94552 0.040422 -0.020592 -0.029598
5.70305 4.50465 4.06802 0.004482 0.051975 -0.011210
3.22873 3.50428 6.74475 -0.007895 -0.070726 -0.008152
3.74921 5.80185 5.41798 0.006035 0.015205 0.009485
3.33338 2.14731 5.81693 -0.021692 0.038505 0.030168
6.06629 2.95175 4.45937 -0.008770 -0.026497 0.015321
3.00504 5.13175 6.72092 -0.000779 0.044558 -0.017407
5.11916 5.97141 4.52455 -0.007160 -0.042715 0.031777
3.34237 0.97660 6.72777 0.000217 0.001679 0.024831
2.19029 2.10304 4.86343 -0.012442 -0.001962 0.002558
6.58911 2.28494 3.24009 -0.011469 0.003856 0.009590
7.06267 2.94438 5.56892 0.000125 0.008538 -0.013648
1.55677 5.44357 6.59436 -0.005795 -0.009679 0.019530
3.59101 5.67283 7.97724 -0.009924 0.002303 -0.012432
3.14943 9.16295 4.34129 -0.031007 -0.039814 0.008574
4.75488 6.72400 3.29973 0.036923 -0.002691 -0.016010
6.15075 6.67381 5.34025 -0.000756 -0.000757 -0.017711
2.78495 8.58598 4.65944 0.029486 0.048814 -0.025667
-----------------------------------------------------------------------------------
total drift: -0.019997 -0.015396 0.025754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3650050394 eV
energy without entropy= -91.3795305960 energy(sigma->0) = -91.36984689
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.972 0.005 4.214
4 1.235 2.975 0.005 4.216
5 0.673 0.956 0.306 1.934
6 0.671 0.955 0.307 1.934
7 0.673 0.957 0.307 1.936
8 0.672 0.955 0.306 1.933
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 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 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
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): 159.443
User time (sec): 158.583
System time (sec): 0.860
Elapsed time (sec): 159.572
Maximum memory used (kb): 892460.
Average memory used (kb): N/A
Minor page faults: 169100
Major page faults: 0
Voluntary context switches: 3089