iterations/neb0_image08_iter250_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 08:10:30
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 0.223 0.494- 6 1.64 5 1.64
2 0.591 0.455 0.423- 8 1.64 6 1.64
3 0.315 0.350 0.673- 5 1.65 7 1.65
4 0.370 0.572 0.529- 7 1.64 8 1.64
5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.453- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.514 0.666- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.510 0.596 0.447- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.333 0.099 0.665- 5 1.48
10 0.220 0.212 0.478- 5 1.49
11 0.663 0.231 0.328- 6 1.48
12 0.711 0.281 0.564- 6 1.49
13 0.157 0.553 0.658- 7 1.48
14 0.367 0.569 0.787- 7 1.49
15 0.312 0.914 0.474- 18 0.75
16 0.472 0.653 0.314- 8 1.49
17 0.598 0.688 0.526- 8 1.49
18 0.273 0.850 0.474- 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)
0.472761810 0.222959850 0.493692860
0.590747870 0.454957340 0.422824550
0.314985450 0.350383400 0.672978620
0.370136280 0.571907930 0.529356820
0.331722870 0.217776440 0.576848950
0.613590210 0.295194600 0.452629680
0.299858110 0.514242690 0.665978350
0.510360660 0.595985590 0.446812640
0.332973420 0.098558080 0.664960320
0.220386330 0.211932230 0.478348070
0.663088510 0.231290620 0.328378560
0.710637140 0.281356980 0.564376450
0.156841320 0.552847590 0.658185420
0.366918700 0.569464830 0.786790900
0.312072200 0.913500950 0.474367570
0.472111090 0.652743510 0.314385790
0.597574840 0.687783580 0.525933160
0.273319400 0.849631680 0.474209030
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)
0.47276181 0.22295985 0.49369286
0.59074787 0.45495734 0.42282455
0.31498545 0.35038340 0.67297862
0.37013628 0.57190793 0.52935682
0.33172287 0.21777644 0.57684895
0.61359021 0.29519460 0.45262968
0.29985811 0.51424269 0.66597835
0.51036066 0.59598559 0.44681264
0.33297342 0.09855808 0.66496032
0.22038633 0.21193223 0.47834807
0.66308851 0.23129062 0.32837856
0.71063714 0.28135698 0.56437645
0.15684132 0.55284759 0.65818542
0.36691870 0.56946483 0.78679090
0.31207220 0.91350095 0.47436757
0.47211109 0.65274351 0.31438579
0.59757484 0.68778358 0.52593316
0.27331940 0.84963168 0.47420903
position of ions in cartesian coordinates (Angst):
4.72761810 2.22959850 4.93692860
5.90747870 4.54957340 4.22824550
3.14985450 3.50383400 6.72978620
3.70136280 5.71907930 5.29356820
3.31722870 2.17776440 5.76848950
6.13590210 2.95194600 4.52629680
2.99858110 5.14242690 6.65978350
5.10360660 5.95985590 4.46812640
3.32973420 0.98558080 6.64960320
2.20386330 2.11932230 4.78348070
6.63088510 2.31290620 3.28378560
7.10637140 2.81356980 5.64376450
1.56841320 5.52847590 6.58185420
3.66918700 5.69464830 7.86790900
3.12072200 9.13500950 4.74367570
4.72111090 6.52743510 3.14385790
5.97574840 6.87783580 5.25933160
2.73319400 8.49631680 4.74209030
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3744698E+03 (-0.1428537E+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 = 1078.47377878
-Hartree energ DENC = -2869.00999172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10201364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00523584
eigenvalues EBANDS = -267.82607091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.46978362 eV
energy without entropy = 374.46454779 energy(sigma->0) = 374.46803834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3705869E+03 (-0.3581640E+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 = 1078.47377878
-Hartree energ DENC = -2869.00999172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10201364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00184384
eigenvalues EBANDS = -638.40959249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88287004 eV
energy without entropy = 3.88102620 energy(sigma->0) = 3.88225543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1006602E+03 (-0.1003385E+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 = 1078.47377878
-Hartree energ DENC = -2869.00999172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10201364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454572
eigenvalues EBANDS = -739.08254018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77737577 eV
energy without entropy = -96.79192149 energy(sigma->0) = -96.78222434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4512499E+01 (-0.4500047E+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 = 1078.47377878
-Hartree energ DENC = -2869.00999172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10201364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01708118
eigenvalues EBANDS = -743.59757459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28987471 eV
energy without entropy = -101.30695589 energy(sigma->0) = -101.29556844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8705368E-01 (-0.8700365E-01)
number of electron 50.0000007 magnetization
augmentation part 2.7056043 magnetization
Broyden mixing:
rms(total) = 0.22782E+01 rms(broyden)= 0.22773E+01
rms(prec ) = 0.27814E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -2869.00999172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10201364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01676344
eigenvalues EBANDS = -743.68431053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37692840 eV
energy without entropy = -101.39369184 energy(sigma->0) = -101.38251621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8711609E+01 (-0.3103013E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1371438 magnetization
Broyden mixing:
rms(total) = 0.11924E+01 rms(broyden)= 0.11921E+01
rms(prec ) = 0.13247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
1.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -2971.23620672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95741336
PAW double counting = 3165.91885729 -3104.32111383
entropy T*S EENTRO = 0.01938305
eigenvalues EBANDS = -638.11258228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66531916 eV
energy without entropy = -92.68470220 energy(sigma->0) = -92.67178017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8724106E+00 (-0.1727176E+00)
number of electron 50.0000005 magnetization
augmentation part 2.0507619 magnetization
Broyden mixing:
rms(total) = 0.47999E+00 rms(broyden)= 0.47993E+00
rms(prec ) = 0.58326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1144 1.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -2997.86829146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15705556
PAW double counting = 4896.74340032 -4835.27761739
entropy T*S EENTRO = 0.01669385
eigenvalues EBANDS = -612.67307943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79290858 eV
energy without entropy = -91.80960242 energy(sigma->0) = -91.79847319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3756156E+00 (-0.5409540E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0688962 magnetization
Broyden mixing:
rms(total) = 0.16215E+00 rms(broyden)= 0.16213E+00
rms(prec ) = 0.22049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.1947 1.1133 1.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3013.48633399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46535081
PAW double counting = 5675.40679279 -5613.95482201
entropy T*S EENTRO = 0.01466359
eigenvalues EBANDS = -597.97187415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41729298 eV
energy without entropy = -91.43195656 energy(sigma->0) = -91.42218084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7992269E-01 (-0.1329775E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0718504 magnetization
Broyden mixing:
rms(total) = 0.42010E-01 rms(broyden)= 0.41989E-01
rms(prec ) = 0.84361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
2.4452 1.1012 1.1012 1.6992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3029.08324000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46292841
PAW double counting = 5977.14397575 -5915.74398987
entropy T*S EENTRO = 0.01452695
eigenvalues EBANDS = -583.24050149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33737028 eV
energy without entropy = -91.35189723 energy(sigma->0) = -91.34221260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8025651E-02 (-0.4602486E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0607731 magnetization
Broyden mixing:
rms(total) = 0.30680E-01 rms(broyden)= 0.30668E-01
rms(prec ) = 0.52907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
2.5165 2.5165 0.9553 1.1730 1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3039.08472530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85892926
PAW double counting = 5990.89200651 -5929.50843873
entropy T*S EENTRO = 0.01500709
eigenvalues EBANDS = -573.61105343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32934463 eV
energy without entropy = -91.34435172 energy(sigma->0) = -91.33434700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4943369E-02 (-0.1543577E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0690249 magnetization
Broyden mixing:
rms(total) = 0.16020E-01 rms(broyden)= 0.16011E-01
rms(prec ) = 0.30222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
2.8298 1.9858 1.9858 0.9394 1.1524 1.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3040.11011762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74977057
PAW double counting = 5903.73549952 -5842.30167885
entropy T*S EENTRO = 0.01499114
eigenvalues EBANDS = -572.53168273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33428800 eV
energy without entropy = -91.34927914 energy(sigma->0) = -91.33928505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2763890E-02 (-0.2843881E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0689893 magnetization
Broyden mixing:
rms(total) = 0.11415E-01 rms(broyden)= 0.11414E-01
rms(prec ) = 0.19363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8122
3.7207 2.4788 2.1906 1.1688 1.1688 0.9315 1.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3043.04700732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85615803
PAW double counting = 5928.52215894 -5867.08823322
entropy T*S EENTRO = 0.01498479
eigenvalues EBANDS = -569.70404308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33705189 eV
energy without entropy = -91.35203668 energy(sigma->0) = -91.34204682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3663470E-02 (-0.2801531E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0649650 magnetization
Broyden mixing:
rms(total) = 0.56173E-02 rms(broyden)= 0.56108E-02
rms(prec ) = 0.95047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8293
4.2020 2.3734 2.3734 1.3502 0.9608 1.0860 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3045.01267826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89115599
PAW double counting = 5935.01378322 -5873.58424774
entropy T*S EENTRO = 0.01508439
eigenvalues EBANDS = -567.77274294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34071536 eV
energy without entropy = -91.35579976 energy(sigma->0) = -91.34574349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3071206E-02 (-0.8417157E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0666894 magnetization
Broyden mixing:
rms(total) = 0.26286E-02 rms(broyden)= 0.26259E-02
rms(prec ) = 0.49238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9654
5.6978 2.7115 2.3446 1.7240 0.9266 1.0499 1.0499 1.0922 1.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3045.13920837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87341733
PAW double counting = 5931.83635907 -5870.40308765
entropy T*S EENTRO = 0.01512202
eigenvalues EBANDS = -567.63531895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34378657 eV
energy without entropy = -91.35890858 energy(sigma->0) = -91.34882724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1483259E-02 (-0.1804432E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0662359 magnetization
Broyden mixing:
rms(total) = 0.19297E-02 rms(broyden)= 0.19292E-02
rms(prec ) = 0.32720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
6.0804 2.7666 2.1306 2.1306 0.9510 0.9510 1.1468 1.1468 1.0596 1.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3045.39248633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87864485
PAW double counting = 5934.23135646 -5872.80081647
entropy T*S EENTRO = 0.01512452
eigenvalues EBANDS = -567.38602283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34526983 eV
energy without entropy = -91.36039435 energy(sigma->0) = -91.35031133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1045650E-02 (-0.1351761E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0665770 magnetization
Broyden mixing:
rms(total) = 0.98545E-03 rms(broyden)= 0.98425E-03
rms(prec ) = 0.18114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0533
6.9442 3.3489 2.5829 1.9799 1.4684 1.1539 1.1539 0.9415 0.9415 1.0358
1.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3045.29962832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86968351
PAW double counting = 5930.39888833 -5868.96658276
entropy T*S EENTRO = 0.01509230
eigenvalues EBANDS = -567.47269852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34631548 eV
energy without entropy = -91.36140778 energy(sigma->0) = -91.35134624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.4979556E-03 (-0.4503203E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0664463 magnetization
Broyden mixing:
rms(total) = 0.10431E-02 rms(broyden)= 0.10429E-02
rms(prec ) = 0.14010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.1185 3.4829 2.5421 2.1754 1.7662 1.1445 1.1445 0.9675 0.9675 0.9195
1.0629 1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3045.33714380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87203037
PAW double counting = 5932.04758996 -5870.61589432
entropy T*S EENTRO = 0.01509416
eigenvalues EBANDS = -567.43741978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34681343 eV
energy without entropy = -91.36190759 energy(sigma->0) = -91.35184482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1682484E-03 (-0.1981120E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0664109 magnetization
Broyden mixing:
rms(total) = 0.42769E-03 rms(broyden)= 0.42734E-03
rms(prec ) = 0.60295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1292
7.5199 4.3459 2.6019 2.6019 1.7667 1.1277 1.1277 1.1715 1.1715 1.3237
0.9741 0.9741 0.9724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3045.29967264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87019810
PAW double counting = 5930.78359625 -5869.35160856
entropy T*S EENTRO = 0.01510931
eigenvalues EBANDS = -567.47353411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34698168 eV
energy without entropy = -91.36209099 energy(sigma->0) = -91.35201812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.9129468E-04 (-0.1571550E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0663427 magnetization
Broyden mixing:
rms(total) = 0.42448E-03 rms(broyden)= 0.42423E-03
rms(prec ) = 0.54141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0750
7.6762 4.4597 2.6426 2.4722 1.8250 1.1426 1.1426 1.4896 1.1587 1.1587
0.9478 0.9478 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3045.29358567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87017912
PAW double counting = 5930.90364202 -5869.47177032
entropy T*S EENTRO = 0.01511309
eigenvalues EBANDS = -567.47958120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34707298 eV
energy without entropy = -91.36218607 energy(sigma->0) = -91.35211067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1170074E-04 (-0.1779099E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0663009 magnetization
Broyden mixing:
rms(total) = 0.22825E-03 rms(broyden)= 0.22820E-03
rms(prec ) = 0.30323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0796
7.7348 4.6550 2.5979 2.5979 1.9446 1.4648 1.4648 1.2099 1.2099 1.1823
1.1823 1.0378 0.9465 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3045.30432300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87084680
PAW double counting = 5931.31438399 -5869.88263633
entropy T*S EENTRO = 0.01510772
eigenvalues EBANDS = -567.46939383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34708468 eV
energy without entropy = -91.36219240 energy(sigma->0) = -91.35212058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1572394E-04 (-0.5401780E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0662580 magnetization
Broyden mixing:
rms(total) = 0.29969E-03 rms(broyden)= 0.29943E-03
rms(prec ) = 0.38168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0781
7.9417 5.0083 2.9830 2.6647 1.9511 1.9511 1.2619 1.2619 1.1589 1.1589
1.1260 1.1260 0.9402 0.9402 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3045.30737252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87105326
PAW double counting = 5931.15278502 -5869.72108394
entropy T*S EENTRO = 0.01509958
eigenvalues EBANDS = -567.46651178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34710040 eV
energy without entropy = -91.36219998 energy(sigma->0) = -91.35213360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1983631E-05 (-0.1045621E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0662580 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.47377878
-Hartree energ DENC = -3045.30497120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87088387
PAW double counting = 5931.10705098 -5869.67531874
entropy T*S EENTRO = 0.01510266
eigenvalues EBANDS = -567.46877993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34710238 eV
energy without entropy = -91.36220504 energy(sigma->0) = -91.35213660
--------------------------------------------------------------------------------------------------------
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 -79.7428 2 -79.7242 3 -79.7088 4 -79.7458 5 -93.1396
6 -93.1432 7 -93.1544 8 -93.1677 9 -39.6867 10 -39.6636
11 -39.6839 12 -39.6573 13 -39.7146 14 -39.7129 15 -40.4702
16 -39.6556 17 -39.6576 18 -40.4674
E-fermi : -5.7104 XC(G=0): -2.5990 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3449 2.00000
2 -23.8295 2.00000
3 -23.7954 2.00000
4 -23.2606 2.00000
5 -14.3327 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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--------------------------------------------------------------------------------------------------------
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
13.690 -16.775 -0.032 -0.021 -0.000 0.041 0.026 0.001
-16.775 20.584 0.041 0.026 0.001 -0.052 -0.033 -0.001
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-0.021 0.026 0.011 -10.256 0.061 -0.014 12.670 -0.081
-0.000 0.001 -0.037 0.061 -10.366 0.050 -0.081 12.817
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0.001 -0.001 0.050 -0.081 12.817 -0.067 0.109 -15.769
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.115 0.070 0.001 0.046 0.028 0.000
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0.000 0.000 0.051 -0.083 0.431 0.015 -0.023 0.083
------------------------ 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 264.33779 1205.66034 -391.52641 -41.19753 -56.35854 -707.64922
Hartree 929.69806 1660.05300 455.54667 -35.75783 -39.45288 -460.02829
E(xc) -204.56148 -204.01962 -204.99454 0.07896 -0.03650 -0.59726
Local -1769.51766 -3422.76642 -657.17502 79.94777 94.21003 1144.41046
n-local 14.77090 13.72335 15.52960 -0.71148 0.16740 0.93593
augment 7.54498 7.03567 8.04954 0.02461 0.03616 0.73603
Kinetic 747.67601 730.13348 764.16165 -2.10165 1.29103 21.68344
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5183398 -2.6471264 -2.8754524 0.2828517 -0.1433114 -0.5089050
in kB -4.0348269 -4.2411660 -4.6069847 0.4531786 -0.2296103 -0.8153561
external PRESSURE = -4.2943259 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
-----------------------------------------------------------------------------------------------
-.304E+02 0.178E+03 0.636E+02 0.302E+02 -.191E+03 -.720E+02 0.120E+00 0.132E+02 0.840E+01 0.133E-03 -.128E-03 -.646E-04
-.165E+03 -.536E+02 0.120E+03 0.176E+03 0.571E+02 -.131E+03 -.112E+02 -.348E+01 0.107E+02 0.371E-03 0.270E-03 -.505E-03
0.955E+02 0.586E+02 -.191E+03 -.955E+02 -.647E+02 0.211E+03 -.190E-01 0.614E+01 -.200E+02 -.244E-03 0.129E-03 0.160E-03
0.100E+03 -.148E+03 0.402E+02 -.114E+03 0.154E+03 -.512E+02 0.139E+02 -.681E+01 0.110E+02 -.191E-03 0.287E-03 -.118E-03
0.113E+03 0.141E+03 -.125E+02 -.115E+03 -.144E+03 0.123E+02 0.243E+01 0.253E+01 0.256E+00 -.363E-03 -.347E-03 0.465E-04
-.164E+03 0.884E+02 0.387E+02 0.167E+03 -.901E+02 -.387E+02 -.297E+01 0.179E+01 -.170E-01 0.230E-03 0.131E-02 -.385E-03
0.100E+03 -.971E+02 -.134E+03 -.102E+03 0.991E+02 0.136E+03 0.135E+01 -.208E+01 -.193E+01 0.114E-03 0.580E-03 -.248E-03
-.660E+02 -.156E+03 0.722E+02 0.669E+02 0.159E+03 -.730E+02 -.849E+00 -.307E+01 0.691E+00 0.210E-03 -.958E-03 -.625E-04
0.908E+01 0.412E+02 -.304E+02 -.905E+01 -.438E+02 0.324E+02 -.260E-01 0.259E+01 -.192E+01 -.322E-04 -.799E-04 0.370E-04
0.440E+02 0.161E+02 0.287E+02 -.464E+02 -.162E+02 -.308E+02 0.237E+01 0.135E+00 0.210E+01 -.451E-04 -.174E-04 -.493E-05
-.280E+02 0.255E+02 0.409E+02 0.291E+02 -.269E+02 -.436E+02 -.107E+01 0.139E+01 0.271E+01 0.155E-04 0.396E-04 -.516E-04
-.436E+02 0.132E+02 -.291E+02 0.458E+02 -.135E+02 0.315E+02 -.208E+01 0.294E+00 -.238E+01 0.317E-04 0.582E-04 0.105E-04
0.497E+02 -.190E+02 -.106E+02 -.528E+02 0.198E+02 0.105E+02 0.309E+01 -.847E+00 0.184E+00 0.593E-05 0.240E-04 0.263E-04
-.922E+01 -.243E+02 -.484E+02 0.106E+02 0.255E+02 0.510E+02 -.143E+01 -.117E+01 -.259E+01 0.489E-05 0.530E-04 0.371E-04
-.107E+01 -.148E+02 0.634E+01 0.378E+01 0.193E+02 -.634E+01 -.264E+01 -.434E+01 -.638E-02 0.220E-04 -.255E-04 0.215E-04
0.439E+01 -.278E+02 0.467E+02 -.514E+01 0.290E+02 -.494E+02 0.834E+00 -.121E+01 0.282E+01 0.240E-04 -.242E-04 -.151E-04
-.338E+02 -.378E+02 -.165E+02 0.356E+02 0.397E+02 0.181E+02 -.183E+01 -.193E+01 -.167E+01 -.263E-04 -.276E-04 -.160E-04
0.231E+02 0.841E+01 0.611E+01 -.258E+02 -.129E+02 -.614E+01 0.265E+01 0.437E+01 0.120E-01 0.497E-04 0.159E-05 0.250E-04
-----------------------------------------------------------------------------------------------
-.259E+01 -.750E+01 -.831E+01 0.391E-13 -.622E-13 -.613E-13 0.257E+01 0.747E+01 0.830E+01 0.310E-03 0.115E-02 -.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72762 2.22960 4.93693 -0.059948 -0.109235 -0.010071
5.90748 4.54957 4.22825 -0.014147 0.065772 -0.012094
3.14985 3.50383 6.72979 -0.034624 0.036291 -0.008830
3.70136 5.71908 5.29357 0.071564 0.011877 -0.042920
3.31723 2.17776 5.76849 -0.048680 0.018778 0.075695
6.13590 2.95195 4.52630 0.045950 0.092434 -0.046459
2.99858 5.14243 6.65978 -0.007079 -0.068322 0.037530
5.10361 5.95986 4.46813 -0.007400 0.075198 -0.061752
3.32973 0.98558 6.64960 0.006148 -0.014432 0.046300
2.20386 2.11932 4.78348 -0.019044 0.010294 -0.020605
6.63089 2.31291 3.28379 0.020197 -0.013521 -0.039856
7.10637 2.81357 5.64376 0.035952 -0.009804 0.042663
1.56841 5.52848 6.58185 -0.064938 -0.029934 0.049750
3.66919 5.69465 7.86791 -0.002477 0.013178 -0.001769
3.12072 9.13501 4.74368 0.072206 0.112685 -0.008979
4.72111 6.52744 3.14386 0.087776 -0.031385 0.079703
5.97575 6.87784 5.25933 -0.007932 -0.037532 -0.066971
2.73319 8.49632 4.74209 -0.073524 -0.122342 -0.011334
-----------------------------------------------------------------------------------
total drift: -0.019914 -0.031817 -0.006357
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3471023843 eV
energy without entropy= -91.3622050440 energy(sigma->0) = -91.35213660
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.005 4.222
2 1.234 2.980 0.005 4.218
3 1.238 2.969 0.005 4.212
4 1.236 2.975 0.005 4.216
5 0.673 0.958 0.308 1.939
6 0.671 0.959 0.312 1.942
7 0.674 0.959 0.306 1.938
8 0.672 0.952 0.306 1.930
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 157.647
User time (sec): 156.815
System time (sec): 0.832
Elapsed time (sec): 157.827
Maximum memory used (kb): 894116.
Average memory used (kb): N/A
Minor page faults: 178528
Major page faults: 0
Voluntary context switches: 2389