iterations/neb0_image07_iter109_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 01:33:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.224 0.492- 5 1.64 6 1.64
2 0.563 0.466 0.406- 8 1.63 6 1.63
3 0.324 0.352 0.678- 5 1.64 7 1.64
4 0.370 0.581 0.543- 8 1.65 7 1.65
5 0.331 0.222 0.578- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.601 0.312 0.446- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.298 0.515 0.675- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.504 0.610 0.451- 16 1.48 17 1.48 2 1.63 4 1.65
9 0.328 0.100 0.662- 5 1.48
10 0.216 0.228 0.485- 5 1.48
11 0.658 0.251 0.324- 6 1.48
12 0.697 0.318 0.560- 6 1.49
13 0.152 0.542 0.666- 7 1.49
14 0.356 0.572 0.799- 7 1.49
15 0.350 0.828 0.431- 18 0.75
16 0.482 0.680 0.323- 8 1.48
17 0.601 0.687 0.533- 8 1.48
18 0.310 0.785 0.478- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469770620 0.223899320 0.491608510
0.562689380 0.465555290 0.405901400
0.324382290 0.352454730 0.678035920
0.370257560 0.581058130 0.542778840
0.330918830 0.222101970 0.578234270
0.601085910 0.311892420 0.446457100
0.298074180 0.514691620 0.675066170
0.503753830 0.610344850 0.451150410
0.327584160 0.100075160 0.662292380
0.215736150 0.228412350 0.485103820
0.657848410 0.250843070 0.324211740
0.697225960 0.318241660 0.559653620
0.152128470 0.541911590 0.665618800
0.356121180 0.571612210 0.799473090
0.349738300 0.827809070 0.431368700
0.482018980 0.680176310 0.322730190
0.601000060 0.686936980 0.533147240
0.309751870 0.784501200 0.478225750
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)
0.46977062 0.22389932 0.49160851
0.56268938 0.46555529 0.40590140
0.32438229 0.35245473 0.67803592
0.37025756 0.58105813 0.54277884
0.33091883 0.22210197 0.57823427
0.60108591 0.31189242 0.44645710
0.29807418 0.51469162 0.67506617
0.50375383 0.61034485 0.45115041
0.32758416 0.10007516 0.66229238
0.21573615 0.22841235 0.48510382
0.65784841 0.25084307 0.32421174
0.69722596 0.31824166 0.55965362
0.15212847 0.54191159 0.66561880
0.35612118 0.57161221 0.79947309
0.34973830 0.82780907 0.43136870
0.48201898 0.68017631 0.32273019
0.60100006 0.68693698 0.53314724
0.30975187 0.78450120 0.47822575
position of ions in cartesian coordinates (Angst):
4.69770620 2.23899320 4.91608510
5.62689380 4.65555290 4.05901400
3.24382290 3.52454730 6.78035920
3.70257560 5.81058130 5.42778840
3.30918830 2.22101970 5.78234270
6.01085910 3.11892420 4.46457100
2.98074180 5.14691620 6.75066170
5.03753830 6.10344850 4.51150410
3.27584160 1.00075160 6.62292380
2.15736150 2.28412350 4.85103820
6.57848410 2.50843070 3.24211740
6.97225960 3.18241660 5.59653620
1.52128470 5.41911590 6.65618800
3.56121180 5.71612210 7.99473090
3.49738300 8.27809070 4.31368700
4.82018980 6.80176310 3.22730190
6.01000060 6.86936980 5.33147240
3.09751870 7.84501200 4.78225750
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4068 (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) : 0.3780178E+03 (-0.1428700E+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 = 1119.40949941
-Hartree energ DENC = -2908.06234765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39358638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00155263
eigenvalues EBANDS = -266.44624988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.01775361 eV
energy without entropy = 378.01930625 energy(sigma->0) = 378.01827116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3745751E+03 (-0.3624998E+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 = 1119.40949941
-Hartree energ DENC = -2908.06234765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39358638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00588422
eigenvalues EBANDS = -641.02882960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44261075 eV
energy without entropy = 3.43672653 energy(sigma->0) = 3.44064935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9988922E+02 (-0.9955239E+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 = 1119.40949941
-Hartree energ DENC = -2908.06234765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39358638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01511728
eigenvalues EBANDS = -740.92728523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.44661181 eV
energy without entropy = -96.46172910 energy(sigma->0) = -96.45165091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4597523E+01 (-0.4586319E+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 = 1119.40949941
-Hartree energ DENC = -2908.06234765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39358638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01932132
eigenvalues EBANDS = -745.52901178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04413432 eV
energy without entropy = -101.06345564 energy(sigma->0) = -101.05057476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9182725E-01 (-0.9178999E-01)
number of electron 50.0000025 magnetization
augmentation part 2.7044620 magnetization
Broyden mixing:
rms(total) = 0.22854E+01 rms(broyden)= 0.22845E+01
rms(prec ) = 0.27868E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -2908.06234765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39358638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01897987
eigenvalues EBANDS = -745.62049757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13596157 eV
energy without entropy = -101.15494144 energy(sigma->0) = -101.14228819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8685341E+01 (-0.3069167E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1404958 magnetization
Broyden mixing:
rms(total) = 0.11968E+01 rms(broyden)= 0.11964E+01
rms(prec ) = 0.13294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
1.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3010.46858656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19788357
PAW double counting = 3178.65167431 -3117.05877962
entropy T*S EENTRO = 0.02027800
eigenvalues EBANDS = -639.83774112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.45062080 eV
energy without entropy = -92.47089881 energy(sigma->0) = -92.45738014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8814717E+00 (-0.1690026E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0512191 magnetization
Broyden mixing:
rms(total) = 0.48183E+00 rms(broyden)= 0.48176E+00
rms(prec ) = 0.58640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
1.1153 1.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3037.91812190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.40757585
PAW double counting = 4940.65355883 -4879.20444694
entropy T*S EENTRO = 0.01720472
eigenvalues EBANDS = -613.56957031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56914915 eV
energy without entropy = -91.58635387 energy(sigma->0) = -91.57488405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3832271E+00 (-0.5532251E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0704321 magnetization
Broyden mixing:
rms(total) = 0.16350E+00 rms(broyden)= 0.16349E+00
rms(prec ) = 0.22349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1908 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3053.79482344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70184100
PAW double counting = 5720.32096892 -5658.88568223
entropy T*S EENTRO = 0.01500042
eigenvalues EBANDS = -598.58787733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18592204 eV
energy without entropy = -91.20092246 energy(sigma->0) = -91.19092218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8435170E-01 (-0.1340689E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0729447 magnetization
Broyden mixing:
rms(total) = 0.42540E-01 rms(broyden)= 0.42519E-01
rms(prec ) = 0.86556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5917
2.4559 1.0993 1.0993 1.7124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3069.75320206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69996726
PAW double counting = 6029.12869717 -5967.74762429
entropy T*S EENTRO = 0.01472617
eigenvalues EBANDS = -583.48878520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10157034 eV
energy without entropy = -91.11629651 energy(sigma->0) = -91.10647906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9231734E-02 (-0.4758581E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0620705 magnetization
Broyden mixing:
rms(total) = 0.31010E-01 rms(broyden)= 0.30997E-01
rms(prec ) = 0.53774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
2.4584 2.4584 0.9348 1.1463 1.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3080.12417684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10572221
PAW double counting = 6044.95907418 -5983.59308347
entropy T*S EENTRO = 0.01480930
eigenvalues EBANDS = -573.49933459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09233860 eV
energy without entropy = -91.10714790 energy(sigma->0) = -91.09727503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4406554E-02 (-0.1225702E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0688079 magnetization
Broyden mixing:
rms(total) = 0.13251E-01 rms(broyden)= 0.13242E-01
rms(prec ) = 0.29452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
2.8089 2.1537 1.7146 0.9367 1.1528 1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3081.25627070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01072792
PAW double counting = 5961.28867776 -5899.87601107
entropy T*S EENTRO = 0.01470982
eigenvalues EBANDS = -572.32322949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09674516 eV
energy without entropy = -91.11145498 energy(sigma->0) = -91.10164843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3318241E-02 (-0.3630464E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0710823 magnetization
Broyden mixing:
rms(total) = 0.14443E-01 rms(broyden)= 0.14442E-01
rms(prec ) = 0.22411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7702
3.5429 2.6694 1.8358 1.0164 1.0386 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3084.06205368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09058523
PAW double counting = 5972.98204128 -5911.56172775
entropy T*S EENTRO = 0.01469933
eigenvalues EBANDS = -569.60825842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10006340 eV
energy without entropy = -91.11476273 energy(sigma->0) = -91.10496317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3780888E-02 (-0.2540592E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0668633 magnetization
Broyden mixing:
rms(total) = 0.53987E-02 rms(broyden)= 0.53921E-02
rms(prec ) = 0.97490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
4.3659 2.5568 2.2282 1.1343 1.1343 0.9987 0.9987 1.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3085.79958974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11556332
PAW double counting = 5978.07871674 -5916.66326589
entropy T*S EENTRO = 0.01470115
eigenvalues EBANDS = -567.89462047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10384429 eV
energy without entropy = -91.11854543 energy(sigma->0) = -91.10874467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2601282E-02 (-0.6156393E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0661544 magnetization
Broyden mixing:
rms(total) = 0.56827E-02 rms(broyden)= 0.56817E-02
rms(prec ) = 0.79811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
5.2949 2.5605 2.5605 1.5255 0.9062 1.0860 1.0860 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3086.61130818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13842710
PAW double counting = 5989.06898597 -5927.65531272
entropy T*S EENTRO = 0.01469617
eigenvalues EBANDS = -567.10658452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10644557 eV
energy without entropy = -91.12114173 energy(sigma->0) = -91.11134429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2652074E-02 (-0.3265809E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0666492 magnetization
Broyden mixing:
rms(total) = 0.32571E-02 rms(broyden)= 0.32568E-02
rms(prec ) = 0.45215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0029
6.4051 2.8231 2.4996 2.0366 1.1260 1.1260 0.9487 0.9487 1.0573 1.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3086.78198664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13474795
PAW double counting = 5985.82538857 -5924.41264234
entropy T*S EENTRO = 0.01471470
eigenvalues EBANDS = -566.93397049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10909764 eV
energy without entropy = -91.12381234 energy(sigma->0) = -91.11400254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9387791E-03 (-0.3512260E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0682812 magnetization
Broyden mixing:
rms(total) = 0.28565E-02 rms(broyden)= 0.28545E-02
rms(prec ) = 0.36893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0128
6.6682 3.1268 2.5859 1.9892 1.1512 1.1512 1.2868 1.1654 1.1654 0.9254
0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3086.54847128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11634068
PAW double counting = 5977.78589551 -5916.36985521
entropy T*S EENTRO = 0.01470211
eigenvalues EBANDS = -567.15329883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11003642 eV
energy without entropy = -91.12473853 energy(sigma->0) = -91.11493712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4885557E-03 (-0.1327001E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0675411 magnetization
Broyden mixing:
rms(total) = 0.97960E-03 rms(broyden)= 0.97797E-03
rms(prec ) = 0.13401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0233
7.1317 3.4470 2.5714 2.2907 1.7139 1.1054 1.1054 1.1086 1.1086 0.9213
0.9213 0.8542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3086.61807698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12036555
PAW double counting = 5981.55497543 -5920.14015673
entropy T*S EENTRO = 0.01468526
eigenvalues EBANDS = -567.08696812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11052498 eV
energy without entropy = -91.12521023 energy(sigma->0) = -91.11542006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1756285E-03 (-0.2476489E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0675254 magnetization
Broyden mixing:
rms(total) = 0.73700E-03 rms(broyden)= 0.73688E-03
rms(prec ) = 0.96217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0617
7.4247 4.0488 2.4981 2.4981 1.9271 1.1020 1.1020 1.1518 1.1518 1.0266
1.0266 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3086.57035584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11809409
PAW double counting = 5981.31837196 -5919.90309020
entropy T*S EENTRO = 0.01469145
eigenvalues EBANDS = -567.13306266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11070060 eV
energy without entropy = -91.12539205 energy(sigma->0) = -91.11559775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7827916E-04 (-0.1551579E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0674574 magnetization
Broyden mixing:
rms(total) = 0.21496E-03 rms(broyden)= 0.21407E-03
rms(prec ) = 0.33766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0577
7.6783 4.3680 2.5865 2.5865 1.6495 1.6495 1.1114 1.1114 1.1639 1.1639
0.9641 0.9641 0.9052 0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3086.56698145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11835673
PAW double counting = 5981.64592252 -5920.23085062
entropy T*S EENTRO = 0.01470191
eigenvalues EBANDS = -567.13657859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11077888 eV
energy without entropy = -91.12548079 energy(sigma->0) = -91.11567952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3697669E-04 (-0.4095803E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0674916 magnetization
Broyden mixing:
rms(total) = 0.16250E-03 rms(broyden)= 0.16243E-03
rms(prec ) = 0.22547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0541
7.8423 4.6620 2.7384 2.4086 1.9710 1.9710 1.0988 1.0988 1.1546 1.1546
1.0197 1.0197 0.9435 0.9435 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3086.55869112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11783413
PAW double counting = 5981.63112230 -5920.21604788
entropy T*S EENTRO = 0.01469900
eigenvalues EBANDS = -567.14438289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11081586 eV
energy without entropy = -91.12551486 energy(sigma->0) = -91.11571553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1501207E-04 (-0.1753167E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0675193 magnetization
Broyden mixing:
rms(total) = 0.10334E-03 rms(broyden)= 0.10328E-03
rms(prec ) = 0.13503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0845
7.9016 4.9641 2.9444 2.6005 2.0123 1.7692 1.7692 1.1179 1.1179 1.1724
1.1724 1.0060 1.0060 0.9355 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3086.56123579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11803039
PAW double counting = 5981.76581660 -5920.35076594
entropy T*S EENTRO = 0.01469701
eigenvalues EBANDS = -567.14202374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11083087 eV
energy without entropy = -91.12552788 energy(sigma->0) = -91.11572987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.6623031E-05 (-0.8858899E-07)
number of electron 50.0000023 magnetization
augmentation part 2.0675193 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.40949941
-Hartree energ DENC = -3086.56512485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11832779
PAW double counting = 5981.77365856 -5920.35867695
entropy T*S EENTRO = 0.01469699
eigenvalues EBANDS = -567.13836964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11083750 eV
energy without entropy = -91.12553449 energy(sigma->0) = -91.11573649
--------------------------------------------------------------------------------------------------------
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 -79.7157 2 -79.6422 3 -79.7079 4 -79.7386 5 -93.1089
6 -93.0793 7 -93.1879 8 -93.1099 9 -39.7137 10 -39.6630
11 -39.6546 12 -39.6304 13 -39.7171 14 -39.7249 15 -40.4279
16 -39.6985 17 -39.6581 18 -40.5116
E-fermi : -5.7153 XC(G=0): -2.5767 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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-16.767 20.575 0.052 0.026 -0.006 -0.065 -0.033 0.008
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-0.021 0.026 0.014 -10.256 0.062 -0.018 12.670 -0.083
0.005 -0.006 -0.040 0.062 -10.351 0.054 -0.083 12.796
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.143 0.072 -0.018 0.058 0.029 -0.007
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0.143 0.132 2.269 -0.029 0.077 0.282 -0.019 0.055
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-0.007 -0.003 0.055 -0.085 0.414 0.016 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 104.25067 1253.25148 -238.09477 -52.22908 -73.68803 -741.92406
Hartree 814.18135 1695.66683 576.71848 -47.59831 -49.46314 -481.47062
E(xc) -204.85018 -204.25223 -205.11781 -0.02887 -0.13612 -0.67388
Local -1497.04633 -3507.92425 -927.09296 101.86822 119.08677 1198.33581
n-local 14.10889 14.87754 15.74552 0.45454 0.33067 0.53409
augment 7.74691 6.93484 7.88739 -0.13230 0.09426 0.77457
Kinetic 752.26532 733.60322 759.58511 -4.01396 4.19094 24.77087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8103274 -0.3095137 -2.8359918 -1.6797689 0.4153542 0.3467832
in kB -2.9004655 -0.4958958 -4.5437618 -2.6912876 0.6654711 0.5556081
external PRESSURE = -2.6467077 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.191E+03 0.654E+02 0.399E+02 -.208E+03 -.739E+02 -.181E+01 0.166E+02 0.828E+01 0.292E-04 -.113E-03 0.494E-04
-.132E+03 -.415E+02 0.161E+03 0.136E+03 0.428E+02 -.179E+03 -.388E+01 -.158E+01 0.178E+02 0.947E-04 0.864E-04 -.549E-04
0.759E+02 0.654E+02 -.197E+03 -.719E+02 -.717E+02 0.217E+03 -.399E+01 0.633E+01 -.198E+02 -.122E-03 -.680E-04 0.202E-03
0.951E+02 -.143E+03 0.984E+01 -.107E+03 0.149E+03 -.173E+02 0.116E+02 -.647E+01 0.749E+01 0.668E-04 0.202E-03 0.176E-03
0.117E+03 0.145E+03 -.116E+02 -.120E+03 -.147E+03 0.113E+02 0.265E+01 0.177E+01 0.350E+00 -.111E-03 0.180E-04 0.187E-03
-.168E+03 0.810E+02 0.388E+02 0.171E+03 -.814E+02 -.390E+02 -.352E+01 0.310E+00 0.164E+00 0.727E-04 0.586E-04 -.641E-04
0.107E+03 -.896E+02 -.136E+03 -.109E+03 0.910E+02 0.138E+03 0.185E+01 -.135E+01 -.264E+01 0.267E-05 -.724E-04 0.131E-03
-.721E+02 -.161E+03 0.598E+02 0.752E+02 0.163E+03 -.610E+02 -.303E+01 -.186E+01 0.140E+01 0.196E-04 0.382E-04 -.291E-04
0.109E+02 0.423E+02 -.280E+02 -.109E+02 -.450E+02 0.298E+02 0.777E-01 0.266E+01 -.184E+01 -.188E-04 -.397E-04 0.300E-04
0.461E+02 0.149E+02 0.276E+02 -.486E+02 -.148E+02 -.297E+02 0.248E+01 -.138E+00 0.200E+01 -.319E-04 -.712E-05 0.817E-05
-.305E+02 0.245E+02 0.404E+02 0.318E+02 -.260E+02 -.431E+02 -.124E+01 0.131E+01 0.270E+01 0.214E-04 -.226E-04 -.478E-04
-.459E+02 0.779E+01 -.293E+02 0.480E+02 -.774E+01 0.318E+02 -.205E+01 -.155E+00 -.241E+01 0.389E-04 0.922E-05 0.368E-04
0.512E+02 -.156E+02 -.105E+02 -.543E+02 0.162E+02 0.103E+02 0.313E+01 -.579E+00 0.194E+00 -.286E-04 -.215E-05 0.402E-04
-.640E+01 -.238E+02 -.489E+02 0.767E+01 0.251E+02 0.516E+02 -.124E+01 -.122E+01 -.268E+01 0.788E-05 0.197E-04 0.461E-04
0.160E+00 -.295E+02 0.229E+02 0.229E+01 0.327E+02 -.260E+02 -.263E+01 -.292E+01 0.315E+01 0.128E-04 0.160E-04 0.214E-04
-.917E+00 -.308E+02 0.452E+02 0.215E+00 0.324E+02 -.480E+02 0.397E+00 -.151E+01 0.286E+01 0.127E-04 0.368E-04 -.395E-04
-.383E+02 -.346E+02 -.185E+02 0.404E+02 0.363E+02 0.204E+02 -.208E+01 -.165E+01 -.174E+01 -.334E-05 0.260E-04 0.821E-05
0.281E+02 -.154E+02 -.404E+01 -.309E+02 0.127E+02 0.712E+01 0.274E+01 0.293E+01 -.315E+01 0.244E-04 0.360E-04 0.136E-04
-----------------------------------------------------------------------------------------------
0.586E+00 -.124E+02 -.121E+02 0.355E-13 0.320E-13 0.444E-13 -.588E+00 0.125E+02 0.121E+02 0.879E-04 0.222E-03 0.715E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69771 2.23899 4.91609 0.163751 -0.009528 -0.126169
5.62689 4.65555 4.05901 0.237282 -0.305647 -0.117581
3.24382 3.52455 6.78036 -0.018255 0.083258 0.166695
3.70258 5.81058 5.42779 -0.189791 0.010716 0.060166
3.30919 2.22102 5.78234 -0.081820 -0.001500 0.062273
6.01086 3.11892 4.46457 0.073608 -0.048297 -0.031553
2.98074 5.14692 6.75066 0.059443 0.048802 -0.119910
5.03754 6.10345 4.51150 0.083726 -0.032417 0.117233
3.27584 1.00075 6.62292 0.032845 -0.043336 0.017610
2.15736 2.28412 4.85104 -0.083708 -0.053115 -0.121090
6.57848 2.50843 3.24212 0.051158 -0.150872 0.002717
6.97226 3.18242 5.59654 0.067696 -0.109538 0.057819
1.52128 5.41912 6.65619 0.010179 0.008372 -0.037691
3.56121 5.71612 7.99473 0.032607 0.005612 -0.003760
3.49738 8.27809 4.31369 -0.171425 0.231565 0.025300
4.82019 6.80176 3.22730 -0.303592 0.064738 0.008009
6.01000 6.86937 5.33147 0.080882 0.006998 0.102206
3.09752 7.84501 4.78226 -0.044586 0.294189 -0.062274
-----------------------------------------------------------------------------------
total drift: -0.002129 0.004661 -0.005543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1108374952 eV
energy without entropy= -91.1255344851 energy(sigma->0) = -91.11573649
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.218
2 1.236 2.986 0.005 4.227
3 1.238 2.972 0.005 4.215
4 1.233 2.980 0.005 4.218
5 0.674 0.964 0.310 1.948
6 0.673 0.962 0.311 1.946
7 0.672 0.955 0.305 1.932
8 0.674 0.964 0.314 1.951
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 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 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.77 1.26 26.20
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.102
User time (sec): 157.350
System time (sec): 0.752
Elapsed time (sec): 158.284
Maximum memory used (kb): 895192.
Average memory used (kb): N/A
Minor page faults: 162673
Major page faults: 0
Voluntary context switches: 2205