./iterations/neb0_image08_iter262_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 08:44:01
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 0.473 0.221 0.494- 5 1.64 6 1.64
2 0.590 0.455 0.425- 6 1.64 8 1.64
3 0.315 0.351 0.671- 7 1.64 5 1.64
4 0.369 0.572 0.527- 8 1.64 7 1.65
5 0.332 0.217 0.578- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.613 0.295 0.453- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.299 0.515 0.665- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.510 0.597 0.446- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.099 0.668- 5 1.48
10 0.221 0.211 0.479- 5 1.49
11 0.663 0.232 0.328- 6 1.49
12 0.711 0.280 0.565- 6 1.49
13 0.155 0.552 0.659- 7 1.49
14 0.367 0.570 0.785- 7 1.49
15 0.313 0.915 0.476- 18 0.75
16 0.474 0.652 0.313- 8 1.49
17 0.597 0.688 0.525- 8 1.49
18 0.275 0.850 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)
0.472575850 0.221002610 0.493673510
0.589539180 0.454815540 0.424557480
0.315063790 0.351240060 0.671319970
0.368811290 0.571999940 0.526975010
0.331725910 0.217153150 0.577528290
0.613480180 0.295065820 0.452696340
0.299096890 0.514566060 0.664857540
0.509564220 0.596539480 0.445990510
0.333843690 0.099247070 0.667776110
0.220651760 0.210516450 0.478540000
0.663436650 0.231745390 0.327548360
0.711184340 0.280390550 0.564744050
0.155389710 0.551959970 0.658813420
0.367111510 0.570440510 0.784908150
0.313096080 0.915245710 0.475761060
0.473579400 0.652056840 0.312988940
0.596865300 0.688266240 0.524548580
0.275070450 0.850266510 0.477830420
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)
0.47257585 0.22100261 0.49367351
0.58953918 0.45481554 0.42455748
0.31506379 0.35124006 0.67131997
0.36881129 0.57199994 0.52697501
0.33172591 0.21715315 0.57752829
0.61348018 0.29506582 0.45269634
0.29909689 0.51456606 0.66485754
0.50956422 0.59653948 0.44599051
0.33384369 0.09924707 0.66777611
0.22065176 0.21051645 0.47854000
0.66343665 0.23174539 0.32754836
0.71118434 0.28039055 0.56474405
0.15538971 0.55195997 0.65881342
0.36711151 0.57044051 0.78490815
0.31309608 0.91524571 0.47576106
0.47357940 0.65205684 0.31298894
0.59686530 0.68826624 0.52454858
0.27507045 0.85026651 0.47783042
position of ions in cartesian coordinates (Angst):
4.72575850 2.21002610 4.93673510
5.89539180 4.54815540 4.24557480
3.15063790 3.51240060 6.71319970
3.68811290 5.71999940 5.26975010
3.31725910 2.17153150 5.77528290
6.13480180 2.95065820 4.52696340
2.99096890 5.14566060 6.64857540
5.09564220 5.96539480 4.45990510
3.33843690 0.99247070 6.67776110
2.20651760 2.10516450 4.78540000
6.63436650 2.31745390 3.27548360
7.11184340 2.80390550 5.64744050
1.55389710 5.51959970 6.58813420
3.67111510 5.70440510 7.84908150
3.13096080 9.15245710 4.75761060
4.73579400 6.52056840 3.12988940
5.96865300 6.88266240 5.24548580
2.75070450 8.50266510 4.77830420
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
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) : 0.3741525E+03 (-0.1428203E+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 = 1077.91313321
-Hartree energ DENC = -2869.11407310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07219994
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00471447
eigenvalues EBANDS = -267.44826614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.15252637 eV
energy without entropy = 374.14781190 energy(sigma->0) = 374.15095488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3702255E+03 (-0.3578607E+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 = 1077.91313321
-Hartree energ DENC = -2869.11407310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07219994
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00188739
eigenvalues EBANDS = -637.67088975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92707568 eV
energy without entropy = 3.92518829 energy(sigma->0) = 3.92644655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1004731E+03 (-0.1001455E+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 = 1077.91313321
-Hartree energ DENC = -2869.11407310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07219994
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01385020
eigenvalues EBANDS = -738.15590427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54597603 eV
energy without entropy = -96.55982623 energy(sigma->0) = -96.55059276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4710570E+01 (-0.4698510E+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 = 1077.91313321
-Hartree energ DENC = -2869.11407310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07219994
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01696390
eigenvalues EBANDS = -742.86958796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25654602 eV
energy without entropy = -101.27350992 energy(sigma->0) = -101.26220066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9267271E-01 (-0.9262255E-01)
number of electron 49.9999967 magnetization
augmentation part 2.7051926 magnetization
Broyden mixing:
rms(total) = 0.22728E+01 rms(broyden)= 0.22719E+01
rms(prec ) = 0.27761E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -2869.11407310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07219994
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01666919
eigenvalues EBANDS = -742.96196596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34921873 eV
energy without entropy = -101.36588792 energy(sigma->0) = -101.35477513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8693590E+01 (-0.3102012E+01)
number of electron 49.9999971 magnetization
augmentation part 2.1369907 magnetization
Broyden mixing:
rms(total) = 0.11888E+01 rms(broyden)= 0.11885E+01
rms(prec ) = 0.13207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -2971.31085076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91636217
PAW double counting = 3159.65292387 -3098.05173780
entropy T*S EENTRO = 0.01904914
eigenvalues EBANDS = -637.42966009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65562907 eV
energy without entropy = -92.67467821 energy(sigma->0) = -92.66197878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8614996E+00 (-0.1722334E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0505017 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1156 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -2997.83931626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10261613
PAW double counting = 4879.11897703 -4817.64826851
entropy T*S EENTRO = 0.01641065
eigenvalues EBANDS = -612.09283290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79412946 eV
energy without entropy = -91.81054011 energy(sigma->0) = -91.79959967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3736396E+00 (-0.5365174E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0688119 magnetization
Broyden mixing:
rms(total) = 0.16244E+00 rms(broyden)= 0.16243E+00
rms(prec ) = 0.22103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1939 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3013.40427377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40352933
PAW double counting = 5650.93332237 -5589.47513360
entropy T*S EENTRO = 0.01444225
eigenvalues EBANDS = -597.44066085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42048987 eV
energy without entropy = -91.43493212 energy(sigma->0) = -91.42530396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8074452E-01 (-0.1316407E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0713959 magnetization
Broyden mixing:
rms(total) = 0.41951E-01 rms(broyden)= 0.41930E-01
rms(prec ) = 0.84458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
2.4502 1.0987 1.0987 1.6935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3029.05726697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40354360
PAW double counting = 5951.53407338 -5890.12827016
entropy T*S EENTRO = 0.01427367
eigenvalues EBANDS = -582.65438327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33974535 eV
energy without entropy = -91.35401902 energy(sigma->0) = -91.34450324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8309206E-02 (-0.4560455E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0605415 magnetization
Broyden mixing:
rms(total) = 0.30441E-01 rms(broyden)= 0.30430E-01
rms(prec ) = 0.52793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
2.5058 2.5058 0.9533 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3039.05087007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79842391
PAW double counting = 5963.85092620 -5902.46082231
entropy T*S EENTRO = 0.01469250
eigenvalues EBANDS = -573.03207077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33143615 eV
energy without entropy = -91.34612864 energy(sigma->0) = -91.33633364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4893468E-02 (-0.1485220E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0686662 magnetization
Broyden mixing:
rms(total) = 0.15706E-01 rms(broyden)= 0.15697E-01
rms(prec ) = 0.30122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
2.8435 1.9957 1.9957 0.9383 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3040.08912076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69051469
PAW double counting = 5877.46193292 -5816.02190384
entropy T*S EENTRO = 0.01467966
eigenvalues EBANDS = -571.94071669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33632961 eV
energy without entropy = -91.35100927 energy(sigma->0) = -91.34122283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2801473E-02 (-0.2822269E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0687632 magnetization
Broyden mixing:
rms(total) = 0.11634E-01 rms(broyden)= 0.11634E-01
rms(prec ) = 0.19464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8433
3.8918 2.5457 2.1396 1.1675 1.1675 0.9386 1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3043.06714706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79481642
PAW double counting = 5900.29930271 -5838.85829687
entropy T*S EENTRO = 0.01466993
eigenvalues EBANDS = -569.07076061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33913109 eV
energy without entropy = -91.35380101 energy(sigma->0) = -91.34402106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3833142E-02 (-0.3064986E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0644356 magnetization
Broyden mixing:
rms(total) = 0.61149E-02 rms(broyden)= 0.61083E-02
rms(prec ) = 0.97754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8486
4.3208 2.4606 2.2849 1.4462 0.9802 1.0165 1.1396 1.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3045.06557971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83101815
PAW double counting = 5908.10743454 -5846.67168612
entropy T*S EENTRO = 0.01476341
eigenvalues EBANDS = -567.10719890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34296423 eV
energy without entropy = -91.35772764 energy(sigma->0) = -91.34788536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3153822E-02 (-0.8941079E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0662601 magnetization
Broyden mixing:
rms(total) = 0.23725E-02 rms(broyden)= 0.23699E-02
rms(prec ) = 0.45740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0004
5.8569 2.7398 2.3988 1.8000 1.1152 1.1152 0.9296 1.0239 1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3045.16166325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81323896
PAW double counting = 5905.31421975 -5843.87463992
entropy T*S EENTRO = 0.01480548
eigenvalues EBANDS = -567.00036347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34611805 eV
energy without entropy = -91.36092353 energy(sigma->0) = -91.35105321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1506318E-02 (-0.1681931E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0661350 magnetization
Broyden mixing:
rms(total) = 0.16745E-02 rms(broyden)= 0.16741E-02
rms(prec ) = 0.29541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
6.1592 2.7717 2.1689 2.1689 0.9616 0.9616 1.1552 1.1552 1.0877 1.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3045.37338008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81625359
PAW double counting = 5906.65087178 -5845.21329564
entropy T*S EENTRO = 0.01480818
eigenvalues EBANDS = -566.79116660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34762437 eV
energy without entropy = -91.36243255 energy(sigma->0) = -91.35256043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.9791642E-03 (-0.1210302E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0662843 magnetization
Broyden mixing:
rms(total) = 0.10232E-02 rms(broyden)= 0.10224E-02
rms(prec ) = 0.17243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0684
6.9815 3.3959 2.5582 2.0437 1.5392 0.9449 0.9449 1.1293 1.1293 1.0425
1.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3045.29132062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80897227
PAW double counting = 5903.50235432 -5842.06351740
entropy T*S EENTRO = 0.01477115
eigenvalues EBANDS = -566.86814765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34860353 eV
energy without entropy = -91.36337468 energy(sigma->0) = -91.35352725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4029161E-03 (-0.4022708E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0660411 magnetization
Broyden mixing:
rms(total) = 0.96806E-03 rms(broyden)= 0.96783E-03
rms(prec ) = 0.13081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9946
7.1015 3.4740 2.5669 2.1102 1.7192 1.1370 1.1370 0.9687 0.9687 0.9364
0.9364 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3045.32989888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81145769
PAW double counting = 5905.05903321 -5843.62084882
entropy T*S EENTRO = 0.01477703
eigenvalues EBANDS = -566.83181108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34900645 eV
energy without entropy = -91.36378348 energy(sigma->0) = -91.35393213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1016696E-03 (-0.9020558E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0660298 magnetization
Broyden mixing:
rms(total) = 0.44960E-03 rms(broyden)= 0.44946E-03
rms(prec ) = 0.66077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1090
7.5252 4.2485 2.5675 2.5675 1.8056 1.1285 1.1285 1.1593 1.1593 1.2415
0.9490 0.9684 0.9684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3045.30921870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81049335
PAW double counting = 5904.13005517 -5842.69169474
entropy T*S EENTRO = 0.01479014
eigenvalues EBANDS = -566.85181774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34910812 eV
energy without entropy = -91.36389826 energy(sigma->0) = -91.35403817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1222660E-03 (-0.2241592E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0660342 magnetization
Broyden mixing:
rms(total) = 0.48201E-03 rms(broyden)= 0.48156E-03
rms(prec ) = 0.62325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0560
7.6128 4.4551 2.6403 2.4914 1.8722 1.1544 1.1544 1.1552 1.1552 1.2598
0.9472 0.9472 0.9698 0.9698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3045.28381262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80947894
PAW double counting = 5903.57961051 -5842.14118360
entropy T*S EENTRO = 0.01479932
eigenvalues EBANDS = -566.87640734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34923038 eV
energy without entropy = -91.36402970 energy(sigma->0) = -91.35416349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1183253E-04 (-0.2080695E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0659860 magnetization
Broyden mixing:
rms(total) = 0.21373E-03 rms(broyden)= 0.21367E-03
rms(prec ) = 0.29080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0681
7.7954 4.6228 2.6414 2.6121 1.8978 1.3197 1.3197 1.3761 1.1644 1.1644
1.1485 1.1485 0.9045 0.9527 0.9527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3045.29888699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81039460
PAW double counting = 5904.09963004 -5842.66140990
entropy T*S EENTRO = 0.01479066
eigenvalues EBANDS = -566.86204502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34924222 eV
energy without entropy = -91.36403288 energy(sigma->0) = -91.35417244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1737196E-04 (-0.5508889E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0659394 magnetization
Broyden mixing:
rms(total) = 0.27296E-03 rms(broyden)= 0.27262E-03
rms(prec ) = 0.34739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0590
7.9236 4.9283 2.9913 2.5267 2.1194 1.9079 1.2325 1.2325 1.1064 1.1064
1.0425 1.0425 0.9494 0.9494 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3045.30443660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81071414
PAW double counting = 5904.15430187 -5842.71618677
entropy T*S EENTRO = 0.01478301
eigenvalues EBANDS = -566.85671963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34925959 eV
energy without entropy = -91.36404260 energy(sigma->0) = -91.35418726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3009967E-05 (-0.8577320E-07)
number of electron 49.9999972 magnetization
augmentation part 2.0659394 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.91313321
-Hartree energ DENC = -3045.30071646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81050329
PAW double counting = 5904.03459054 -5842.59642560
entropy T*S EENTRO = 0.01478723
eigenvalues EBANDS = -566.86028600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34926260 eV
energy without entropy = -91.36404983 energy(sigma->0) = -91.35419167
--------------------------------------------------------------------------------------------------------
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 -79.6962 2 -79.7146 3 -79.7257 4 -79.7285 5 -93.1367
6 -93.1606 7 -93.1754 8 -93.1504 9 -39.6831 10 -39.6521
11 -39.6607 12 -39.6230 13 -39.7275 14 -39.7276 15 -40.4343
16 -39.6788 17 -39.6660 18 -40.4323
E-fermi : -5.7033 XC(G=0): -2.5997 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.765 -0.033 -0.021 0.000 0.042 0.027 -0.000
-16.765 20.572 0.042 0.027 -0.000 -0.054 -0.034 0.001
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-0.021 0.027 0.010 -10.248 0.061 -0.014 12.659 -0.081
0.000 -0.000 -0.037 0.061 -10.356 0.049 -0.081 12.803
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0.027 -0.034 -0.014 12.659 -0.081 0.018 -15.556 0.109
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total augmentation occupancy for first ion, spin component: 1
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0.117 0.108 2.255 -0.025 0.073 0.271 -0.015 0.051
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-0.001 -0.000 0.051 -0.082 0.427 0.014 -0.023 0.082
------------------------ 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 263.01902 1217.99554 -403.10348 -46.74302 -59.24558 -703.00360
Hartree 930.09183 1667.80328 447.39859 -38.69028 -41.42136 -457.58845
E(xc) -204.48337 -203.93434 -204.92267 0.07258 -0.04248 -0.59604
Local -1768.90423 -3442.20520 -637.70795 88.00169 98.93565 1137.61549
n-local 14.61182 13.77220 15.41209 -0.66111 0.15957 0.95774
augment 7.56813 7.02173 8.07387 0.02123 0.03977 0.72574
Kinetic 747.51949 729.28760 764.04388 -1.97172 1.58517 21.57436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0442442 -2.7261385 -3.2726177 0.0293608 0.0107464 -0.3147619
in kB -4.8774191 -4.3677573 -5.2433139 0.0470413 0.0172176 -0.5043045
external PRESSURE = -4.8294968 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.179E+03 0.641E+02 0.320E+02 -.192E+03 -.728E+02 -.559E-01 0.136E+02 0.863E+01 0.384E-04 -.317E-03 -.165E-03
-.165E+03 -.528E+02 0.117E+03 0.176E+03 0.564E+02 -.127E+03 -.108E+02 -.356E+01 0.983E+01 0.122E-03 0.144E-03 -.305E-03
0.952E+02 0.575E+02 -.189E+03 -.951E+02 -.635E+02 0.209E+03 -.211E+00 0.593E+01 -.194E+02 -.171E-03 0.115E-03 -.137E-03
0.103E+03 -.147E+03 0.426E+02 -.118E+03 0.153E+03 -.536E+02 0.142E+02 -.627E+01 0.112E+02 0.683E-04 0.304E-03 0.102E-04
0.112E+03 0.141E+03 -.147E+02 -.115E+03 -.144E+03 0.144E+02 0.235E+01 0.241E+01 0.259E+00 0.161E-03 -.422E-03 -.310E-03
-.164E+03 0.883E+02 0.390E+02 0.167E+03 -.899E+02 -.391E+02 -.311E+01 0.152E+01 0.860E-01 -.272E-03 0.624E-03 -.144E-03
0.101E+03 -.988E+02 -.133E+03 -.102E+03 0.101E+03 0.135E+03 0.135E+01 -.169E+01 -.224E+01 0.394E-04 0.559E-03 -.798E-05
-.668E+02 -.156E+03 0.732E+02 0.677E+02 0.159E+03 -.739E+02 -.782E+00 -.312E+01 0.742E+00 0.209E-03 -.566E-03 -.754E-04
0.880E+01 0.408E+02 -.312E+02 -.877E+01 -.433E+02 0.331E+02 -.517E-01 0.255E+01 -.195E+01 -.819E-05 -.610E-04 -.818E-05
0.439E+02 0.163E+02 0.287E+02 -.463E+02 -.164E+02 -.308E+02 0.235E+01 0.146E+00 0.211E+01 0.191E-04 -.249E-04 0.698E-05
-.280E+02 0.250E+02 0.408E+02 0.290E+02 -.263E+02 -.434E+02 -.107E+01 0.136E+01 0.268E+01 -.168E-04 0.103E-04 -.215E-04
-.434E+02 0.132E+02 -.289E+02 0.454E+02 -.135E+02 0.312E+02 -.205E+01 0.309E+00 -.235E+01 -.131E-04 0.295E-04 0.246E-05
0.496E+02 -.187E+02 -.110E+02 -.527E+02 0.195E+02 0.109E+02 0.309E+01 -.809E+00 0.140E+00 0.228E-04 0.219E-04 0.468E-04
-.940E+01 -.245E+02 -.483E+02 0.108E+02 0.257E+02 0.509E+02 -.145E+01 -.118E+01 -.257E+01 -.245E-05 0.554E-04 0.234E-04
-.741E+00 -.145E+02 0.684E+01 0.324E+01 0.187E+02 -.699E+01 -.253E+01 -.431E+01 0.144E+00 0.302E-04 -.283E-04 0.252E-04
0.382E+01 -.276E+02 0.470E+02 -.457E+01 0.288E+02 -.499E+02 0.791E+00 -.120E+01 0.287E+01 0.284E-04 -.257E-05 -.717E-06
-.338E+02 -.378E+02 -.163E+02 0.357E+02 0.398E+02 0.179E+02 -.185E+01 -.194E+01 -.167E+01 -.586E-04 -.199E-04 -.227E-04
0.227E+02 0.838E+01 0.519E+01 -.252E+02 -.127E+02 -.507E+01 0.254E+01 0.434E+01 -.135E+00 0.750E-04 0.319E-04 0.273E-04
-----------------------------------------------------------------------------------------------
-.273E+01 -.814E+01 -.835E+01 -.249E-13 0.107E-13 0.115E-12 0.271E+01 0.812E+01 0.834E+01 0.273E-03 0.452E-03 -.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72576 2.21003 4.93674 0.118337 -0.001706 -0.048062
5.89539 4.54816 4.24557 0.029126 0.038269 -0.037959
3.15064 3.51240 6.71320 -0.034577 -0.050416 0.050156
3.68811 5.72000 5.26975 -0.094136 0.017926 0.157757
3.31726 2.17153 5.77528 0.010171 -0.007468 -0.002668
6.13480 2.95066 4.52696 -0.040422 -0.063551 0.029209
2.99097 5.14566 6.64858 0.042667 0.074490 -0.131646
5.09564 5.96539 4.45991 0.050832 -0.047421 -0.029238
3.33844 0.99247 6.67776 -0.018916 0.018563 0.015084
2.20652 2.10516 4.78540 -0.017466 -0.013814 0.023070
6.63437 2.31745 3.27548 -0.026943 0.040493 0.052737
7.11184 2.80391 5.64744 -0.047923 0.009585 -0.052110
1.55390 5.51960 6.58813 -0.005774 -0.017780 0.027497
3.67112 5.70441 7.84908 -0.009512 0.013011 -0.013845
3.13096 9.15246 4.75761 -0.033358 -0.066846 -0.008372
4.73579 6.52057 3.12989 0.046997 0.003292 0.005609
5.96865 6.88266 5.24549 -0.001768 -0.001411 -0.024673
2.75070 8.50267 4.77830 0.032664 0.054783 -0.012545
-----------------------------------------------------------------------------------
total drift: -0.014121 -0.027160 -0.012375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3492625991 eV
energy without entropy= -91.3640498257 energy(sigma->0) = -91.35419167
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.233 2.981 0.004 4.219
3 1.237 2.973 0.005 4.215
4 1.236 2.973 0.005 4.214
5 0.673 0.957 0.308 1.937
6 0.670 0.952 0.307 1.929
7 0.673 0.956 0.304 1.934
8 0.672 0.955 0.308 1.935
9 0.152 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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 157.867
User time (sec): 157.039
System time (sec): 0.828
Elapsed time (sec): 158.229
Maximum memory used (kb): 889320.
Average memory used (kb): N/A
Minor page faults: 176775
Major page faults: 0
Voluntary context switches: 3558