./iterations/neb0_image09_iter16_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 2024.09.29 21:12:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.495- 6 1.64 5 1.65
2 0.561 0.451 0.399- 8 1.64 6 1.65
3 0.327 0.356 0.675- 5 1.64 7 1.65
4 0.367 0.588 0.538- 8 1.66 7 1.67
5 0.336 0.217 0.588- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.604 0.298 0.444- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.294 0.518 0.670- 14 1.50 13 1.50 3 1.65 4 1.67
8 0.506 0.598 0.448- 17 1.48 16 1.49 2 1.64 4 1.66
9 0.343 0.105 0.685- 5 1.49
10 0.218 0.207 0.497- 5 1.49
11 0.659 0.227 0.326- 6 1.49
12 0.703 0.306 0.555- 6 1.49
13 0.145 0.532 0.663- 7 1.50
14 0.346 0.572 0.800- 7 1.50
15 0.322 0.885 0.412- 18 0.76
16 0.493 0.675 0.320- 8 1.49
17 0.608 0.665 0.532- 8 1.48
18 0.305 0.857 0.481- 15 0.76
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)
0.472057220 0.215427710 0.495259520
0.560819700 0.451257520 0.399179980
0.327413080 0.355542320 0.675158980
0.367480480 0.588153780 0.538431490
0.335946370 0.217374590 0.588157600
0.603787720 0.298458950 0.444197900
0.294218910 0.517535070 0.670301100
0.506102520 0.598364120 0.447543540
0.342903600 0.105231090 0.685336520
0.217847270 0.206753750 0.497406940
0.658500050 0.226587430 0.326056970
0.703456650 0.306162970 0.555132870
0.145110330 0.531934720 0.663017490
0.345792740 0.571884200 0.799969890
0.322188810 0.884971470 0.412027060
0.492989090 0.674922010 0.320285200
0.608012520 0.664924230 0.532354260
0.305459090 0.857032030 0.481240710
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)
0.47205722 0.21542771 0.49525952
0.56081970 0.45125752 0.39917998
0.32741308 0.35554232 0.67515898
0.36748048 0.58815378 0.53843149
0.33594637 0.21737459 0.58815760
0.60378772 0.29845895 0.44419790
0.29421891 0.51753507 0.67030110
0.50610252 0.59836412 0.44754354
0.34290360 0.10523109 0.68533652
0.21784727 0.20675375 0.49740694
0.65850005 0.22658743 0.32605697
0.70345665 0.30616297 0.55513287
0.14511033 0.53193472 0.66301749
0.34579274 0.57188420 0.79996989
0.32218881 0.88497147 0.41202706
0.49298909 0.67492201 0.32028520
0.60801252 0.66492423 0.53235426
0.30545909 0.85703203 0.48124071
position of ions in cartesian coordinates (Angst):
4.72057220 2.15427710 4.95259520
5.60819700 4.51257520 3.99179980
3.27413080 3.55542320 6.75158980
3.67480480 5.88153780 5.38431490
3.35946370 2.17374590 5.88157600
6.03787720 2.98458950 4.44197900
2.94218910 5.17535070 6.70301100
5.06102520 5.98364120 4.47543540
3.42903600 1.05231090 6.85336520
2.17847270 2.06753750 4.97406940
6.58500050 2.26587430 3.26056970
7.03456650 3.06162970 5.55132870
1.45110330 5.31934720 6.63017490
3.45792740 5.71884200 7.99969890
3.22188810 8.84971470 4.12027060
4.92989090 6.74922010 3.20285200
6.08012520 6.64924230 5.32354260
3.05459090 8.57032030 4.81240710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4064 (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) : 0.3724580E+03 (-0.1427078E+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 = 1057.20622676
-Hartree energ DENC = -2851.25061916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93718340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01739886
eigenvalues EBANDS = -266.17703920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.45796865 eV
energy without entropy = 372.44056979 energy(sigma->0) = 372.45216903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3701470E+03 (-0.3577188E+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 = 1057.20622676
-Hartree energ DENC = -2851.25061916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93718340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00367443
eigenvalues EBANDS = -636.31035222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.31093121 eV
energy without entropy = 2.30725678 energy(sigma->0) = 2.30970640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9886091E+02 (-0.9853278E+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 = 1057.20622676
-Hartree energ DENC = -2851.25061916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93718340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01413557
eigenvalues EBANDS = -735.18172404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54997948 eV
energy without entropy = -96.56411505 energy(sigma->0) = -96.55469134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4510298E+01 (-0.4499758E+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 = 1057.20622676
-Hartree energ DENC = -2851.25061916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93718340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01769346
eigenvalues EBANDS = -739.69557969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06027723 eV
energy without entropy = -101.07797070 energy(sigma->0) = -101.06617505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9017878E-01 (-0.9012967E-01)
number of electron 49.9999990 magnetization
augmentation part 2.6958083 magnetization
Broyden mixing:
rms(total) = 0.22491E+01 rms(broyden)= 0.22482E+01
rms(prec ) = 0.27533E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -2851.25061916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93718340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01740394
eigenvalues EBANDS = -739.78546894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15045601 eV
energy without entropy = -101.16785995 energy(sigma->0) = -101.15625733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8594668E+01 (-0.3086375E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1258218 magnetization
Broyden mixing:
rms(total) = 0.11793E+01 rms(broyden)= 0.11789E+01
rms(prec ) = 0.13113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
1.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -2952.59127837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74002599
PAW double counting = 3129.33665136 -3067.70784647
entropy T*S EENTRO = 0.01677981
eigenvalues EBANDS = -635.19149850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55578822 eV
energy without entropy = -92.57256803 energy(sigma->0) = -92.56138149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8478082E+00 (-0.1702543E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0403840 magnetization
Broyden mixing:
rms(total) = 0.47737E+00 rms(broyden)= 0.47731E+00
rms(prec ) = 0.58146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
1.1158 1.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -2978.16792405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86860279
PAW double counting = 4795.92064108 -4734.40492659
entropy T*S EENTRO = 0.01487265
eigenvalues EBANDS = -610.78062383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70797999 eV
energy without entropy = -91.72285264 energy(sigma->0) = -91.71293754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3711436E+00 (-0.5538134E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0599510 magnetization
Broyden mixing:
rms(total) = 0.16401E+00 rms(broyden)= 0.16400E+00
rms(prec ) = 0.22315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1852 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -2993.57256812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.15727496
PAW double counting = 5540.84977211 -5479.33990164
entropy T*S EENTRO = 0.01373648
eigenvalues EBANDS = -596.28652809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33683637 eV
energy without entropy = -91.35057284 energy(sigma->0) = -91.34141519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8226760E-01 (-0.1292452E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0613801 magnetization
Broyden mixing:
rms(total) = 0.42569E-01 rms(broyden)= 0.42547E-01
rms(prec ) = 0.85623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
2.4049 1.0914 1.0914 1.5971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3009.36274472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16006883
PAW double counting = 5828.94713344 -5767.49186718
entropy T*S EENTRO = 0.01371920
eigenvalues EBANDS = -581.36225629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25456877 eV
energy without entropy = -91.26828797 energy(sigma->0) = -91.25914183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8903186E-02 (-0.3777947E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0520982 magnetization
Broyden mixing:
rms(total) = 0.28510E-01 rms(broyden)= 0.28500E-01
rms(prec ) = 0.53094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
2.5102 2.5102 0.9594 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3018.45875552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52062567
PAW double counting = 5843.40621705 -5781.96441050
entropy T*S EENTRO = 0.01399951
eigenvalues EBANDS = -572.60471973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24566558 eV
energy without entropy = -91.25966508 energy(sigma->0) = -91.25033208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4571303E-02 (-0.1174959E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0590920 magnetization
Broyden mixing:
rms(total) = 0.15723E-01 rms(broyden)= 0.15716E-01
rms(prec ) = 0.30545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
2.6452 2.2235 1.4542 0.9535 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3020.55505983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45681782
PAW double counting = 5760.67600823 -5699.18915372
entropy T*S EENTRO = 0.01402400
eigenvalues EBANDS = -570.49425135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25023688 eV
energy without entropy = -91.26426088 energy(sigma->0) = -91.25491155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2385402E-02 (-0.2085280E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0576409 magnetization
Broyden mixing:
rms(total) = 0.91741E-02 rms(broyden)= 0.91734E-02
rms(prec ) = 0.19394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
3.5548 2.3905 2.1894 1.1510 1.1510 0.9228 1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3023.05370402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55139301
PAW double counting = 5782.49832182 -5721.01357673
entropy T*S EENTRO = 0.01401624
eigenvalues EBANDS = -568.09045056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25262228 eV
energy without entropy = -91.26663853 energy(sigma->0) = -91.25729437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.4205774E-02 (-0.2311758E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0557148 magnetization
Broyden mixing:
rms(total) = 0.58645E-02 rms(broyden)= 0.58602E-02
rms(prec ) = 0.10350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6849
3.6448 2.3162 2.3162 0.9452 1.1287 1.1287 0.9998 0.9998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3025.16980413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58256516
PAW double counting = 5784.29997528 -5722.81106442
entropy T*S EENTRO = 0.01403151
eigenvalues EBANDS = -566.01390942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25682806 eV
energy without entropy = -91.27085957 energy(sigma->0) = -91.26150523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2000332E-02 (-0.5540798E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0569849 magnetization
Broyden mixing:
rms(total) = 0.34076E-02 rms(broyden)= 0.34061E-02
rms(prec ) = 0.67527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
5.0794 2.6039 2.3005 0.9444 1.2082 1.1648 1.1648 1.1097 1.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3025.29386604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57195287
PAW double counting = 5780.61579076 -5719.12541684
entropy T*S EENTRO = 0.01406558
eigenvalues EBANDS = -565.88273268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25882839 eV
energy without entropy = -91.27289397 energy(sigma->0) = -91.26351692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2641933E-02 (-0.5275186E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0562297 magnetization
Broyden mixing:
rms(total) = 0.34067E-02 rms(broyden)= 0.34047E-02
rms(prec ) = 0.50532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
5.7848 2.7430 2.2377 1.7763 1.1130 1.1130 0.9466 0.9466 0.9627 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3025.72098366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57530635
PAW double counting = 5785.27877580 -5723.79149668
entropy T*S EENTRO = 0.01408863
eigenvalues EBANDS = -565.45853871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26147032 eV
energy without entropy = -91.27555895 energy(sigma->0) = -91.26616653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7768607E-03 (-0.1026118E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0560971 magnetization
Broyden mixing:
rms(total) = 0.15213E-02 rms(broyden)= 0.15207E-02
rms(prec ) = 0.26975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
6.6053 2.9259 2.4980 1.8850 0.9326 1.0563 1.0563 1.1399 1.1399 1.0893
1.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3025.76281076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57295676
PAW double counting = 5784.02713195 -5722.53933036
entropy T*S EENTRO = 0.01408149
eigenvalues EBANDS = -565.41565422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26224718 eV
energy without entropy = -91.27632868 energy(sigma->0) = -91.26694102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.9842621E-03 (-0.1909187E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0563598 magnetization
Broyden mixing:
rms(total) = 0.16419E-02 rms(broyden)= 0.16403E-02
rms(prec ) = 0.22057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
7.0920 3.4997 2.5396 2.2021 1.5436 1.0081 1.0081 1.1195 1.1195 0.9056
0.9647 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3025.72165596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56973789
PAW double counting = 5783.84404676 -5722.35521628
entropy T*S EENTRO = 0.01406853
eigenvalues EBANDS = -565.45559034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26323145 eV
energy without entropy = -91.27729998 energy(sigma->0) = -91.26792096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.2758114E-03 (-0.2377553E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0563877 magnetization
Broyden mixing:
rms(total) = 0.11637E-02 rms(broyden)= 0.11636E-02
rms(prec ) = 0.14819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0536
7.4348 4.0552 2.6955 2.3371 1.8147 1.0913 1.0913 1.1047 1.1047 1.0525
1.0525 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3025.68608570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56712341
PAW double counting = 5782.47960718 -5720.99054597
entropy T*S EENTRO = 0.01407357
eigenvalues EBANDS = -565.48905770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26350726 eV
energy without entropy = -91.27758083 energy(sigma->0) = -91.26819845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1189876E-03 (-0.3641912E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0562996 magnetization
Broyden mixing:
rms(total) = 0.34480E-03 rms(broyden)= 0.34302E-03
rms(prec ) = 0.47027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0368
7.5421 4.3570 2.5506 2.5506 1.9061 1.1085 1.1085 1.2870 1.1240 1.1240
1.0193 1.0193 0.9090 0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3025.68301769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56749378
PAW double counting = 5782.96158308 -5721.47273394
entropy T*S EENTRO = 0.01407886
eigenvalues EBANDS = -565.49240829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26362625 eV
energy without entropy = -91.27770510 energy(sigma->0) = -91.26831920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.3566857E-04 (-0.3605714E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0562706 magnetization
Broyden mixing:
rms(total) = 0.21237E-03 rms(broyden)= 0.21230E-03
rms(prec ) = 0.27500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0438
7.8328 4.6207 2.8450 2.4119 1.9279 1.6585 1.0933 1.0933 1.0570 1.0570
1.1021 1.1021 0.9004 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3025.68580567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56785734
PAW double counting = 5783.15371748 -5721.66512087
entropy T*S EENTRO = 0.01407809
eigenvalues EBANDS = -565.48976623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26366191 eV
energy without entropy = -91.27774001 energy(sigma->0) = -91.26835461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1497800E-04 (-0.1654886E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0562483 magnetization
Broyden mixing:
rms(total) = 0.18314E-03 rms(broyden)= 0.18312E-03
rms(prec ) = 0.23279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0658
7.9120 4.8865 2.8920 2.6827 2.1642 1.7639 1.1105 1.1105 1.2264 1.2264
1.1196 1.1196 1.0051 1.0051 0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3025.69200252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56819803
PAW double counting = 5783.16118031 -5721.67275152
entropy T*S EENTRO = 0.01407846
eigenvalues EBANDS = -565.48375760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26367689 eV
energy without entropy = -91.27775536 energy(sigma->0) = -91.26836971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.6195037E-05 (-0.9475013E-07)
number of electron 49.9999988 magnetization
augmentation part 2.0562483 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.20622676
-Hartree energ DENC = -3025.68729914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56796225
PAW double counting = 5782.99862548 -5721.51016261
entropy T*S EENTRO = 0.01407709
eigenvalues EBANDS = -565.48826410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26368309 eV
energy without entropy = -91.27776018 energy(sigma->0) = -91.26837545
--------------------------------------------------------------------------------------------------------
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 -79.6372 2 -79.6966 3 -79.7153 4 -79.8040 5 -93.1051
6 -93.1271 7 -93.3165 8 -93.1871 9 -39.6447 10 -39.6260
11 -39.6857 12 -39.6242 13 -39.7497 14 -39.7281 15 -40.3186
16 -39.6885 17 -39.5651 18 -40.3297
E-fermi : -5.6978 XC(G=0): -2.6078 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2794 2.00000
2 -23.7754 2.00000
3 -23.7469 2.00000
4 -23.2185 2.00000
5 -14.2591 2.00000
6 -13.0470 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.672 -16.752 -0.041 -0.020 0.001 0.051 0.025 -0.001
-16.752 20.555 0.052 0.025 -0.001 -0.065 -0.032 0.001
-0.041 0.052 -10.236 0.014 -0.037 12.642 -0.018 0.049
-0.020 0.025 0.014 -10.245 0.066 -0.018 12.654 -0.088
0.001 -0.001 -0.037 0.066 -10.332 0.049 -0.088 12.770
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0.025 -0.032 -0.018 12.654 -0.088 0.024 -15.549 0.119
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total augmentation occupancy for first ion, spin component: 1
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0.143 0.132 2.264 -0.029 0.073 0.277 -0.019 0.050
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-0.001 -0.000 0.050 -0.090 0.409 0.014 -0.025 0.076
------------------------ 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 71.60540 1234.18392 -248.58521 -81.96756 -61.96222 -734.01900
Hartree 782.46404 1686.43981 556.78033 -57.81623 -42.77670 -473.96844
E(xc) -204.31267 -203.74247 -204.39914 -0.06513 -0.12687 -0.64684
Local -1434.44784 -3480.69113 -893.35806 138.01360 101.12327 1183.50759
n-local 14.58425 13.96514 15.17921 0.24731 0.69014 0.18031
augment 7.66614 7.03695 7.83645 0.07149 0.02912 0.83896
Kinetic 750.67255 732.51121 753.73458 1.19807 3.77644 25.54117
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2350773 -2.7635267 -5.2787830 -0.3184516 0.7531816 1.4337578
in kB -6.7853449 -4.4276599 -8.4575465 -0.5102159 1.2067305 2.2971343
external PRESSURE = -6.5568504 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.186E+03 0.563E+02 0.337E+02 -.203E+03 -.643E+02 -.422E+00 0.165E+02 0.812E+01 0.101E-03 -.308E-03 -.885E-04
-.117E+03 -.394E+02 0.166E+03 0.119E+03 0.402E+02 -.185E+03 -.252E+01 -.107E+01 0.189E+02 0.104E-03 0.106E-03 -.134E-03
0.713E+02 0.492E+02 -.187E+03 -.667E+02 -.527E+02 0.205E+03 -.460E+01 0.402E+01 -.186E+02 -.151E-03 0.272E-03 0.900E-04
0.942E+02 -.158E+03 0.190E+02 -.106E+03 0.169E+03 -.264E+02 0.121E+02 -.114E+02 0.741E+01 -.549E-05 0.191E-03 0.163E-03
0.111E+03 0.143E+03 -.254E+02 -.113E+03 -.145E+03 0.259E+02 0.259E+01 0.174E+01 -.643E+00 0.390E-03 -.167E-03 -.306E-03
-.169E+03 0.761E+02 0.414E+02 0.172E+03 -.775E+02 -.409E+02 -.302E+01 0.148E+01 -.441E+00 -.382E-03 -.261E-03 0.930E-04
0.109E+03 -.921E+02 -.123E+03 -.111E+03 0.924E+02 0.127E+03 0.236E+01 -.553E+00 -.355E+01 -.610E-04 0.719E-04 0.178E-03
-.703E+02 -.149E+03 0.594E+02 0.745E+02 0.152E+03 -.601E+02 -.403E+01 -.302E+01 0.799E+00 0.129E-03 0.397E-04 -.102E-03
0.720E+01 0.400E+02 -.334E+02 -.705E+01 -.425E+02 0.355E+02 -.157E+00 0.241E+01 -.210E+01 0.542E-05 -.302E-04 -.144E-04
0.456E+02 0.174E+02 0.245E+02 -.480E+02 -.177E+02 -.263E+02 0.248E+01 0.233E+00 0.191E+01 0.237E-04 -.129E-04 0.386E-05
-.295E+02 0.262E+02 0.387E+02 0.307E+02 -.277E+02 -.412E+02 -.117E+01 0.157E+01 0.254E+01 -.185E-04 -.223E-04 -.817E-05
-.457E+02 0.700E+01 -.280E+02 0.478E+02 -.683E+01 0.302E+02 -.209E+01 -.150E+00 -.232E+01 -.122E-04 -.377E-05 0.458E-05
0.507E+02 -.129E+02 -.974E+01 -.535E+02 0.133E+02 0.945E+01 0.311E+01 -.255E+00 0.106E+00 0.136E-04 -.631E-05 0.415E-04
-.420E+01 -.234E+02 -.482E+02 0.529E+01 0.246E+02 0.507E+02 -.106E+01 -.109E+01 -.275E+01 -.971E-05 0.782E-05 0.268E-05
0.514E+01 -.117E+02 0.284E+02 -.419E+01 0.133E+02 -.324E+02 -.105E+01 -.177E+01 0.440E+01 0.331E-04 0.648E-05 0.348E-04
-.291E+01 -.315E+02 0.428E+02 0.233E+01 0.331E+02 -.453E+02 0.175E+00 -.162E+01 0.274E+01 0.286E-04 0.151E-04 -.647E-05
-.396E+02 -.324E+02 -.192E+02 0.418E+02 0.339E+02 0.211E+02 -.218E+01 -.145E+01 -.180E+01 -.275E-04 -.264E-06 -.223E-04
0.158E+02 -.282E+01 -.124E+02 -.168E+02 0.121E+01 0.164E+02 0.108E+01 0.180E+01 -.439E+01 0.420E-04 0.275E-04 -.948E-05
-----------------------------------------------------------------------------------------------
-.162E+01 -.743E+01 -.103E+02 0.355E-13 -.382E-13 0.853E-13 0.161E+01 0.741E+01 0.103E+02 0.202E-03 -.746E-04 -.801E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72057 2.15428 4.95260 -0.175551 -0.098377 0.101863
5.60820 4.51258 3.99180 -0.005633 -0.252261 0.109298
3.27413 3.55542 6.75159 -0.018268 0.468866 0.068685
3.67480 5.88154 5.38431 -0.109714 -0.217101 0.105396
3.35946 2.17375 5.88158 0.119441 -0.241502 -0.203039
6.03788 2.98459 4.44198 -0.033344 0.075377 -0.001417
2.94219 5.17535 6.70301 0.131968 -0.226309 -0.110060
5.06103 5.98364 4.47544 0.125045 0.102670 0.114478
3.42904 1.05231 6.85337 -0.005159 -0.023108 -0.038390
2.17847 2.06754 4.97407 0.046064 -0.010649 0.038928
6.58500 2.26587 3.26057 -0.019397 0.095699 0.009596
7.03457 3.06163 5.55133 -0.013036 0.019862 -0.035742
1.45110 5.31935 6.63017 0.250422 0.162608 -0.189195
3.45793 5.71884 7.99970 0.029231 0.094124 -0.273472
3.22189 8.84971 4.12027 -0.104352 -0.117429 0.402409
4.92989 6.74922 3.20285 -0.412663 -0.016011 0.182262
6.08013 6.64924 5.32354 0.108039 -0.001094 0.132758
3.05459 8.57032 4.81241 0.086908 0.184633 -0.414360
-----------------------------------------------------------------------------------
total drift: -0.010596 -0.020845 0.018726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2636830874 eV
energy without entropy= -91.2777601781 energy(sigma->0) = -91.26837545
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.236 2.971 0.005 4.212
3 1.237 2.972 0.005 4.214
4 1.234 2.958 0.005 4.197
5 0.672 0.957 0.308 1.937
6 0.671 0.954 0.305 1.930
7 0.669 0.935 0.289 1.894
8 0.670 0.948 0.300 1.918
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.154 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.15 15.68 1.22 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.485
User time (sec): 157.637
System time (sec): 0.848
Elapsed time (sec): 158.679
Maximum memory used (kb): 890512.
Average memory used (kb): N/A
Minor page faults: 121597
Major page faults: 0
Voluntary context switches: 3763