iterations/neb0_image05_iter63_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 23:25:02
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 0.469 0.222 0.483- 5 1.64 6 1.66
2 0.526 0.476 0.413- 6 1.64 8 1.68
3 0.331 0.362 0.671- 7 1.62 5 1.65
4 0.347 0.599 0.555- 18 1.05 7 1.67 8 2.03
5 0.331 0.229 0.573- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.590 0.328 0.443- 11 1.49 12 1.51 2 1.64 1 1.66
7 0.288 0.518 0.688- 13 1.46 14 1.46 3 1.62 4 1.67
8 0.504 0.642 0.432- 16 1.49 17 1.49 15 1.63 2 1.68 4 2.03
9 0.329 0.112 0.664- 5 1.49
10 0.213 0.233 0.481- 5 1.50
11 0.654 0.272 0.320- 6 1.49
12 0.689 0.341 0.555- 6 1.51
13 0.143 0.537 0.684- 7 1.46
14 0.346 0.570 0.812- 7 1.46
15 0.394 0.763 0.425- 8 1.63
16 0.531 0.680 0.291- 8 1.49
17 0.599 0.696 0.533- 8 1.49
18 0.327 0.693 0.510- 4 1.05
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)
0.468624340 0.221988490 0.482533660
0.525639660 0.475920770 0.413456940
0.330694400 0.362302970 0.670924060
0.347229500 0.599443270 0.554696310
0.331498130 0.229263480 0.573077370
0.589637000 0.328154160 0.442646530
0.287571160 0.517894400 0.687751570
0.503557050 0.641792180 0.431510930
0.329389280 0.112078800 0.664461080
0.213339860 0.232747060 0.480732980
0.654114780 0.272130080 0.320053000
0.688886150 0.340531810 0.555133120
0.142827990 0.537412570 0.683805380
0.345615390 0.569778860 0.811675430
0.393745090 0.762545010 0.424534270
0.531339300 0.680224910 0.290604340
0.599041000 0.695795470 0.533061800
0.327336020 0.692513660 0.510399200
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)
0.46862434 0.22198849 0.48253366
0.52563966 0.47592077 0.41345694
0.33069440 0.36230297 0.67092406
0.34722950 0.59944327 0.55469631
0.33149813 0.22926348 0.57307737
0.58963700 0.32815416 0.44264653
0.28757116 0.51789440 0.68775157
0.50355705 0.64179218 0.43151093
0.32938928 0.11207880 0.66446108
0.21333986 0.23274706 0.48073298
0.65411478 0.27213008 0.32005300
0.68888615 0.34053181 0.55513312
0.14282799 0.53741257 0.68380538
0.34561539 0.56977886 0.81167543
0.39374509 0.76254501 0.42453427
0.53133930 0.68022491 0.29060434
0.59904100 0.69579547 0.53306180
0.32733602 0.69251366 0.51039920
position of ions in cartesian coordinates (Angst):
4.68624340 2.21988490 4.82533660
5.25639660 4.75920770 4.13456940
3.30694400 3.62302970 6.70924060
3.47229500 5.99443270 5.54696310
3.31498130 2.29263480 5.73077370
5.89637000 3.28154160 4.42646530
2.87571160 5.17894400 6.87751570
5.03557050 6.41792180 4.31510930
3.29389280 1.12078800 6.64461080
2.13339860 2.32747060 4.80732980
6.54114780 2.72130080 3.20053000
6.88886150 3.40531810 5.55133120
1.42827990 5.37412570 6.83805380
3.45615390 5.69778860 8.11675430
3.93745090 7.62545010 4.24534270
5.31339300 6.80224910 2.90604340
5.99041000 6.95795470 5.33061800
3.27336020 6.92513660 5.10399200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4060 (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 : 632
total energy-change (2. order) : 0.3732667E+03 (-0.1430880E+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 = 1139.73935409
-Hartree energ DENC = -2932.32046218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67955050
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01225044
eigenvalues EBANDS = -267.56885207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.26665877 eV
energy without entropy = 373.25440833 energy(sigma->0) = 373.26257529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3687548E+03 (-0.3565486E+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 = 1139.73935409
-Hartree energ DENC = -2932.32046218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67955050
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00346060
eigenvalues EBANDS = -636.31484378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.51187722 eV
energy without entropy = 4.50841662 energy(sigma->0) = 4.51072369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9824378E+02 (-0.9788608E+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 = 1139.73935409
-Hartree energ DENC = -2932.32046218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67955050
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177018
eigenvalues EBANDS = -734.56693522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.73190464 eV
energy without entropy = -93.74367482 energy(sigma->0) = -93.73582804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4769102E+01 (-0.4755280E+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 = 1139.73935409
-Hartree energ DENC = -2932.32046218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67955050
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159861
eigenvalues EBANDS = -739.33586608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.50100707 eV
energy without entropy = -98.51260568 energy(sigma->0) = -98.50487327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1027547E+00 (-0.1027113E+00)
number of electron 50.0000040 magnetization
augmentation part 2.6604532 magnetization
Broyden mixing:
rms(total) = 0.21860E+01 rms(broyden)= 0.21851E+01
rms(prec ) = 0.26835E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -2932.32046218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67955050
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159818
eigenvalues EBANDS = -739.43862039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.60376182 eV
energy without entropy = -98.61535999 energy(sigma->0) = -98.60762788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8230203E+01 (-0.2872257E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1100531 magnetization
Broyden mixing:
rms(total) = 0.11232E+01 rms(broyden)= 0.11229E+01
rms(prec ) = 0.12600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3031.26944368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16448963
PAW double counting = 3070.49211322 -3008.82289930
entropy T*S EENTRO = 0.01170919
eigenvalues EBANDS = -637.32403346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37355912 eV
energy without entropy = -90.38526831 energy(sigma->0) = -90.37746218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8446987E+00 (-0.1765014E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0246655 magnetization
Broyden mixing:
rms(total) = 0.46713E+00 rms(broyden)= 0.46707E+00
rms(prec ) = 0.57405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1306 1.4278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3057.01087760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21948297
PAW double counting = 4629.61327642 -4568.04987955
entropy T*S EENTRO = 0.01162487
eigenvalues EBANDS = -612.68699276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52886038 eV
energy without entropy = -89.54048525 energy(sigma->0) = -89.53273534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3795284E+00 (-0.6033001E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0469309 magnetization
Broyden mixing:
rms(total) = 0.15449E+00 rms(broyden)= 0.15448E+00
rms(prec ) = 0.21786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
2.1655 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3072.09426842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44069734
PAW double counting = 5321.50162657 -5259.93512383
entropy T*S EENTRO = 0.01161278
eigenvalues EBANDS = -598.44838172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14933200 eV
energy without entropy = -89.16094478 energy(sigma->0) = -89.15320293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8429752E-01 (-0.1224813E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0492800 magnetization
Broyden mixing:
rms(total) = 0.43033E-01 rms(broyden)= 0.43011E-01
rms(prec ) = 0.90219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
2.3601 1.1123 1.1123 1.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3087.60174824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39061922
PAW double counting = 5595.99994138 -5534.48300114
entropy T*S EENTRO = 0.01161395
eigenvalues EBANDS = -583.75696493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06503448 eV
energy without entropy = -89.07664843 energy(sigma->0) = -89.06890579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.1098340E-01 (-0.4547144E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0378701 magnetization
Broyden mixing:
rms(total) = 0.32450E-01 rms(broyden)= 0.32437E-01
rms(prec ) = 0.58838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
2.3751 2.3751 0.9194 1.1269 1.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3096.59747056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75910625
PAW double counting = 5638.26758010 -5576.76606506
entropy T*S EENTRO = 0.01161494
eigenvalues EBANDS = -575.10332203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05405108 eV
energy without entropy = -89.06566602 energy(sigma->0) = -89.05792273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2356536E-02 (-0.9986840E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0430863 magnetization
Broyden mixing:
rms(total) = 0.12146E-01 rms(broyden)= 0.12140E-01
rms(prec ) = 0.32153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
2.7038 2.2099 0.9728 1.1550 1.1470 1.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3098.62108443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71804214
PAW double counting = 5570.31180704 -5508.76914657
entropy T*S EENTRO = 0.01161494
eigenvalues EBANDS = -573.08214602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05640762 eV
energy without entropy = -89.06802256 energy(sigma->0) = -89.06027926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2232208E-02 (-0.2660469E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0434375 magnetization
Broyden mixing:
rms(total) = 0.10555E-01 rms(broyden)= 0.10554E-01
rms(prec ) = 0.22506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
2.9656 2.6511 1.4607 0.9469 1.1837 1.1209 1.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3101.21069679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79892756
PAW double counting = 5575.54326512 -5513.99536434
entropy T*S EENTRO = 0.01161487
eigenvalues EBANDS = -570.58089153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05863983 eV
energy without entropy = -89.07025469 energy(sigma->0) = -89.06251145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.5311557E-02 (-0.1734009E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0432303 magnetization
Broyden mixing:
rms(total) = 0.66343E-02 rms(broyden)= 0.66327E-02
rms(prec ) = 0.12196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
3.7396 2.3648 2.3648 0.9317 1.1127 1.1127 1.0556 1.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3102.88443084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80148509
PAW double counting = 5563.80193746 -5502.24604413
entropy T*S EENTRO = 0.01161457
eigenvalues EBANDS = -568.92301881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06395138 eV
energy without entropy = -89.07556595 energy(sigma->0) = -89.06782291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2660210E-02 (-0.6633451E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0420230 magnetization
Broyden mixing:
rms(total) = 0.37363E-02 rms(broyden)= 0.37349E-02
rms(prec ) = 0.72777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7840
4.6461 2.5813 2.2798 0.9065 1.0624 1.1834 1.1834 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3103.93424662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83460032
PAW double counting = 5575.97099434 -5514.41774235
entropy T*S EENTRO = 0.01161481
eigenvalues EBANDS = -567.90633738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06661159 eV
energy without entropy = -89.07822640 energy(sigma->0) = -89.07048320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2872121E-02 (-0.5332554E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0419314 magnetization
Broyden mixing:
rms(total) = 0.29006E-02 rms(broyden)= 0.28989E-02
rms(prec ) = 0.46761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
5.7412 2.7133 2.1807 1.6773 0.9433 0.9433 1.1406 1.1406 1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3104.13033072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82354569
PAW double counting = 5571.03803342 -5509.48530726
entropy T*S EENTRO = 0.01161500
eigenvalues EBANDS = -567.70154512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06948371 eV
energy without entropy = -89.08109871 energy(sigma->0) = -89.07335538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1069214E-02 (-0.9927067E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0422404 magnetization
Broyden mixing:
rms(total) = 0.12498E-02 rms(broyden)= 0.12495E-02
rms(prec ) = 0.25411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9509
6.2894 2.9244 2.6162 1.9361 1.1249 1.1249 1.1459 1.1459 1.2757 0.9310
0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3104.10959725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81815799
PAW double counting = 5572.49668456 -5510.94334487
entropy T*S EENTRO = 0.01161486
eigenvalues EBANDS = -567.71857351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07055293 eV
energy without entropy = -89.08216779 energy(sigma->0) = -89.07442455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1088831E-02 (-0.1748721E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0423838 magnetization
Broyden mixing:
rms(total) = 0.15703E-02 rms(broyden)= 0.15694E-02
rms(prec ) = 0.21334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
6.8533 3.3637 2.5680 2.0608 1.4939 1.0790 1.0790 1.1411 1.1411 0.9434
0.9434 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3104.14797672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81655185
PAW double counting = 5573.81058675 -5512.25747235
entropy T*S EENTRO = 0.01161480
eigenvalues EBANDS = -567.67945137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07164176 eV
energy without entropy = -89.08325656 energy(sigma->0) = -89.07551336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2045881E-03 (-0.3032937E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0423685 magnetization
Broyden mixing:
rms(total) = 0.83586E-03 rms(broyden)= 0.83541E-03
rms(prec ) = 0.11458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9330
7.0823 3.6082 2.6034 2.1215 1.2933 1.1363 1.1363 0.9142 0.9142 1.0807
1.0807 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3104.12497059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81517668
PAW double counting = 5572.81867057 -5511.26556048
entropy T*S EENTRO = 0.01161487
eigenvalues EBANDS = -567.70128267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07184635 eV
energy without entropy = -89.08346121 energy(sigma->0) = -89.07571797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1015172E-03 (-0.2680118E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0423917 magnetization
Broyden mixing:
rms(total) = 0.60178E-03 rms(broyden)= 0.60123E-03
rms(prec ) = 0.81882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9249
7.1746 3.8193 2.4390 2.4390 1.5018 1.0873 1.0873 1.2015 1.2015 1.1634
1.1634 0.9136 0.9136 0.8427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3104.10729220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81426805
PAW double counting = 5572.79966342 -5511.24636394
entropy T*S EENTRO = 0.01161487
eigenvalues EBANDS = -567.71834335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07194786 eV
energy without entropy = -89.08356274 energy(sigma->0) = -89.07581949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.9896596E-04 (-0.1265343E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0423307 magnetization
Broyden mixing:
rms(total) = 0.52233E-03 rms(broyden)= 0.52220E-03
rms(prec ) = 0.68239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9937
7.6283 4.3368 2.8808 2.5971 1.9543 1.3470 1.1417 1.1417 1.0757 1.0757
0.9415 0.9415 0.9046 0.9692 0.9692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3104.09948607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81423193
PAW double counting = 5572.58976070 -5511.03657006
entropy T*S EENTRO = 0.01161487
eigenvalues EBANDS = -567.72610347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07204683 eV
energy without entropy = -89.08366170 energy(sigma->0) = -89.07591845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3164620E-04 (-0.4239115E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0422720 magnetization
Broyden mixing:
rms(total) = 0.36466E-03 rms(broyden)= 0.36463E-03
rms(prec ) = 0.46666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
7.8090 4.7076 2.6662 2.6662 1.9677 1.6450 1.1190 1.1190 1.1539 1.1539
1.1263 1.1263 0.9559 0.9559 0.8996 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3104.10472253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81479429
PAW double counting = 5572.76268410 -5511.20960534
entropy T*S EENTRO = 0.01161487
eigenvalues EBANDS = -567.72134914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07207848 eV
energy without entropy = -89.08369334 energy(sigma->0) = -89.07595010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9822691E-05 (-0.5056544E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0422720 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73935409
-Hartree energ DENC = -3104.10496945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81470104
PAW double counting = 5572.64667176 -5511.09358923
entropy T*S EENTRO = 0.01161486
eigenvalues EBANDS = -567.72102257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07208830 eV
energy without entropy = -89.08370316 energy(sigma->0) = -89.07595992
--------------------------------------------------------------------------------------------------------
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 -79.5612 2 -79.2110 3 -79.9975 4 -80.5375 5 -93.2107
6 -92.9467 7 -93.4724 8 -93.0064 9 -39.6982 10 -39.7044
11 -39.4571 12 -39.4195 13 -40.1389 14 -40.1273 15 -39.1008
16 -38.9094 17 -39.5403 18 -43.4744
E-fermi : -5.0854 XC(G=0): -2.5861 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8853 2.00000
2 -24.1402 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.731 20.528 0.065 0.033 -0.013 -0.082 -0.041 0.016
-0.051 0.065 -10.236 0.010 -0.039 12.642 -0.013 0.052
-0.026 0.033 0.010 -10.229 0.059 -0.013 12.632 -0.078
0.010 -0.013 -0.039 0.059 -10.311 0.052 -0.078 12.743
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total augmentation occupancy for first ion, spin component: 1
2.990 0.561 0.178 0.086 -0.036 0.072 0.035 -0.014
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0.178 0.168 2.278 -0.027 0.073 0.292 -0.015 0.053
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-0.014 -0.007 0.053 -0.080 0.394 0.015 -0.022 0.072
------------------------ 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 -20.22161 1334.39272 -174.43390 -83.72594 -97.03884 -704.19986
Hartree 740.61062 1720.60351 642.88746 -50.47445 -59.30622 -486.17993
E(xc) -204.32820 -203.37496 -204.50359 -0.02590 -0.33720 -0.68220
Local -1304.87676 -3602.33114 -1061.76852 129.84647 149.29901 1174.16844
n-local 13.54050 15.02464 16.30931 -1.99670 1.55111 1.96465
augment 7.95538 6.19495 7.92439 0.56680 0.19610 0.39732
Kinetic 757.81236 718.11658 763.60892 6.56069 5.32595 13.01391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9746607 -3.8406463 -2.4428701 0.7509741 -0.3100905 -1.5176757
in kB -3.1637566 -6.1533964 -3.9139111 1.2031937 -0.4968199 -2.4315856
external PRESSURE = -4.4103547 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.205E+03 0.734E+02 0.506E+02 -.226E+03 -.839E+02 -.399E+01 0.211E+02 0.107E+02 0.262E-03 -.584E-03 -.491E-03
-.852E+02 -.340E+02 0.146E+03 0.775E+02 0.344E+02 -.156E+03 0.770E+01 -.248E+00 0.103E+02 -.189E-03 0.141E-03 -.107E-03
0.550E+02 0.729E+02 -.184E+03 -.461E+02 -.801E+02 0.200E+03 -.892E+01 0.704E+01 -.156E+02 -.636E-06 0.303E-03 -.590E-04
0.864E+02 -.122E+03 -.121E+02 -.782E+02 0.111E+03 0.436E+01 -.826E+01 0.113E+02 0.755E+01 0.332E-03 -.790E-04 -.413E-03
0.119E+03 0.142E+03 -.136E+02 -.121E+03 -.145E+03 0.133E+02 0.202E+01 0.260E+01 0.181E+00 0.743E-04 -.548E-03 -.499E-03
-.177E+03 0.645E+02 0.447E+02 0.180E+03 -.645E+02 -.449E+02 -.330E+01 0.164E+00 0.174E+00 0.938E-04 -.403E-03 -.976E-04
0.107E+03 -.777E+02 -.148E+03 -.109E+03 0.785E+02 0.151E+03 0.273E+01 -.787E+00 -.324E+01 0.304E-03 0.120E-02 -.921E-03
-.606E+02 -.147E+03 0.596E+02 0.694E+02 0.153E+03 -.644E+02 -.864E+01 -.598E+01 0.433E+01 -.555E-03 0.171E-03 0.371E-03
0.105E+02 0.420E+02 -.296E+02 -.105E+02 -.445E+02 0.316E+02 0.221E-01 0.251E+01 -.198E+01 -.116E-04 -.124E-03 -.151E-04
0.461E+02 0.157E+02 0.266E+02 -.484E+02 -.157E+02 -.284E+02 0.243E+01 -.512E-01 0.194E+01 -.637E-04 -.381E-04 -.708E-04
-.325E+02 0.208E+02 0.399E+02 0.338E+02 -.219E+02 -.424E+02 -.135E+01 0.119E+01 0.258E+01 0.629E-04 -.849E-04 -.754E-04
-.466E+02 0.500E+01 -.276E+02 0.485E+02 -.483E+01 0.298E+02 -.202E+01 -.270E+00 -.227E+01 0.715E-04 -.129E-04 0.130E-04
0.524E+02 -.122E+02 -.136E+02 -.562E+02 0.126E+02 0.136E+02 0.331E+01 -.449E+00 0.952E-01 -.426E-04 0.327E-04 -.164E-04
-.658E+01 -.217E+02 -.498E+02 0.813E+01 0.230E+02 0.530E+02 -.132E+01 -.118E+01 -.286E+01 0.327E-04 0.812E-04 0.417E-04
0.119E+02 -.443E+02 0.224E+02 -.127E+02 0.461E+02 -.229E+02 0.889E+00 -.197E+01 0.696E+00 0.224E-04 -.456E-04 0.488E-04
-.131E+02 -.248E+02 0.450E+02 0.141E+02 0.255E+02 -.481E+02 -.482E+00 -.835E+00 0.291E+01 0.363E-04 0.568E-04 -.152E-04
-.387E+02 -.299E+02 -.213E+02 0.407E+02 0.310E+02 0.232E+02 -.198E+01 -.115E+01 -.209E+01 -.485E-04 0.342E-04 -.177E-04
0.383E+02 -.837E+02 0.268E+02 -.399E+02 0.881E+02 -.285E+02 0.131E+01 -.484E+01 0.220E+01 0.181E-03 -.861E-03 0.433E-03
-----------------------------------------------------------------------------------------------
0.199E+02 -.282E+02 -.156E+02 0.853E-13 0.568E-13 -.249E-13 -.199E+02 0.282E+02 0.156E+02 0.562E-03 -.761E-03 -.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68624 2.21988 4.82534 0.034336 0.194557 0.169606
5.25640 4.75921 4.13457 0.036315 0.123297 0.083984
3.30694 3.62303 6.70924 0.014737 -0.175815 0.008647
3.47229 5.99443 5.54696 -0.069094 0.405696 -0.193534
3.31498 2.29263 5.73077 0.013933 -0.232089 -0.136815
5.89637 3.28154 4.42647 -0.018164 0.195756 -0.015314
2.87571 5.17894 6.87752 0.037207 -0.023055 -0.179408
5.03557 6.41792 4.31511 0.139347 0.099717 -0.452685
3.29389 1.12079 6.64461 -0.040777 -0.029861 -0.062056
2.13340 2.32747 4.80733 0.111073 0.021533 0.148647
6.54115 2.72130 3.20053 -0.070909 0.093043 0.099730
6.88886 3.40532 5.55133 -0.163771 -0.095908 -0.122157
1.42828 5.37413 6.83805 -0.516649 -0.000151 0.034487
3.45615 5.69779 8.11675 0.222767 0.122129 0.301244
3.93745 7.62545 4.24534 0.078788 -0.179714 0.122383
5.31339 6.80225 2.90604 0.457994 -0.084969 -0.210270
5.99041 6.95795 5.33062 -0.066978 -0.071242 -0.129316
3.27336 6.92514 5.10399 -0.200154 -0.362923 0.532826
-----------------------------------------------------------------------------------
total drift: 0.007255 -0.002547 -0.030296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0720882988 eV
energy without entropy= -89.0837031551 energy(sigma->0) = -89.07595992
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.960 0.006 4.206
2 1.233 2.970 0.004 4.208
3 1.236 2.979 0.005 4.220
4 1.247 2.956 0.007 4.209
5 0.673 0.951 0.300 1.924
6 0.669 0.946 0.302 1.917
7 0.680 0.975 0.303 1.958
8 0.659 0.894 0.233 1.785
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.155 0.001 0.000 0.156
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.150
16 0.153 0.001 0.000 0.154
17 0.150 0.001 0.000 0.151
18 0.126 0.005 0.000 0.132
--------------------------------------------------
tot 9.13 15.64 1.16 25.93
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.218
User time (sec): 159.322
System time (sec): 0.896
Elapsed time (sec): 160.374
Maximum memory used (kb): 884800.
Average memory used (kb): N/A
Minor page faults: 175182
Major page faults: 0
Voluntary context switches: 2465