iterations/neb0_image07_iter97_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:00:09
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.222 0.491- 6 1.65 5 1.65
2 0.558 0.465 0.403- 8 1.63 6 1.64
3 0.326 0.353 0.679- 5 1.65 7 1.65
4 0.370 0.585 0.547- 7 1.65 8 1.65
5 0.331 0.223 0.578- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.600 0.312 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.515 0.677- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.453- 16 1.49 17 1.49 2 1.63 4 1.65
9 0.327 0.100 0.662- 5 1.49
10 0.216 0.230 0.483- 5 1.49
11 0.659 0.255 0.323- 6 1.48
12 0.695 0.320 0.560- 6 1.49
13 0.152 0.541 0.668- 7 1.49
14 0.355 0.570 0.804- 7 1.49
15 0.351 0.823 0.427- 18 0.76
16 0.484 0.682 0.323- 8 1.49
17 0.605 0.684 0.535- 8 1.49
18 0.308 0.781 0.473- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470471110 0.221685940 0.490528300
0.558034740 0.464920660 0.403288470
0.326408030 0.352817570 0.679428170
0.369976030 0.585084340 0.546593600
0.330908320 0.222972970 0.578148830
0.600172390 0.312335660 0.445394650
0.298146150 0.515234960 0.677282670
0.503562900 0.610740190 0.452768050
0.327124960 0.100441240 0.662264410
0.215735310 0.230348110 0.483222260
0.659287900 0.254652700 0.322577330
0.694725690 0.320323690 0.560130560
0.151777480 0.541254250 0.667697410
0.355006540 0.569579130 0.803511380
0.351381400 0.822969760 0.427297760
0.484181890 0.682180540 0.323265110
0.604804500 0.683992380 0.534572840
0.308380800 0.780983840 0.473086180
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)
0.47047111 0.22168594 0.49052830
0.55803474 0.46492066 0.40328847
0.32640803 0.35281757 0.67942817
0.36997603 0.58508434 0.54659360
0.33090832 0.22297297 0.57814883
0.60017239 0.31233566 0.44539465
0.29814615 0.51523496 0.67728267
0.50356290 0.61074019 0.45276805
0.32712496 0.10044124 0.66226441
0.21573531 0.23034811 0.48322226
0.65928790 0.25465270 0.32257733
0.69472569 0.32032369 0.56013056
0.15177748 0.54125425 0.66769741
0.35500654 0.56957913 0.80351138
0.35138140 0.82296976 0.42729776
0.48418189 0.68218054 0.32326511
0.60480450 0.68399238 0.53457284
0.30838080 0.78098384 0.47308618
position of ions in cartesian coordinates (Angst):
4.70471110 2.21685940 4.90528300
5.58034740 4.64920660 4.03288470
3.26408030 3.52817570 6.79428170
3.69976030 5.85084340 5.46593600
3.30908320 2.22972970 5.78148830
6.00172390 3.12335660 4.45394650
2.98146150 5.15234960 6.77282670
5.03562900 6.10740190 4.52768050
3.27124960 1.00441240 6.62264410
2.15735310 2.30348110 4.83222260
6.59287900 2.54652700 3.22577330
6.94725690 3.20323690 5.60130560
1.51777480 5.41254250 6.67697410
3.55006540 5.69579130 8.03511380
3.51381400 8.22969760 4.27297760
4.84181890 6.82180540 3.23265110
6.04804500 6.83992380 5.34572840
3.08380800 7.80983840 4.73086180
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
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 : 624
total energy-change (2. order) : 0.3766477E+03 (-0.1427666E+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 = 1106.56170879
-Hartree energ DENC = -2897.48689131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30315443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00272414
eigenvalues EBANDS = -265.45233535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.64773041 eV
energy without entropy = 376.65045455 energy(sigma->0) = 376.64863846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3732921E+03 (-0.3613432E+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 = 1106.56170879
-Hartree energ DENC = -2897.48689131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30315443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00617716
eigenvalues EBANDS = -638.75334106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35562600 eV
energy without entropy = 3.34944884 energy(sigma->0) = 3.35356695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9972755E+02 (-0.9939630E+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 = 1106.56170879
-Hartree energ DENC = -2897.48689131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30315443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01468114
eigenvalues EBANDS = -738.48939551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37192447 eV
energy without entropy = -96.38660561 energy(sigma->0) = -96.37681818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4523258E+01 (-0.4512551E+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 = 1106.56170879
-Hartree energ DENC = -2897.48689131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30315443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01899554
eigenvalues EBANDS = -743.01696830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.89518286 eV
energy without entropy = -100.91417840 energy(sigma->0) = -100.90151470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9064484E-01 (-0.9060751E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6978955 magnetization
Broyden mixing:
rms(total) = 0.22651E+01 rms(broyden)= 0.22643E+01
rms(prec ) = 0.27671E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -2897.48689131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30315443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01865723
eigenvalues EBANDS = -743.10727483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98582770 eV
energy without entropy = -101.00448493 energy(sigma->0) = -100.99204678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8604488E+01 (-0.3072582E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1304371 magnetization
Broyden mixing:
rms(total) = 0.11858E+01 rms(broyden)= 0.11854E+01
rms(prec ) = 0.13179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -2999.25834843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07431491
PAW double counting = 3151.68997147 -3090.07403683
entropy T*S EENTRO = 0.01852751
eigenvalues EBANDS = -638.02862810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.38133948 eV
energy without entropy = -92.39986699 energy(sigma->0) = -92.38751532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8604541E+00 (-0.1665666E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0435940 magnetization
Broyden mixing:
rms(total) = 0.48065E+00 rms(broyden)= 0.48058E+00
rms(prec ) = 0.58535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1146 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3025.82676408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22740640
PAW double counting = 4860.52920407 -4799.03738857
entropy T*S EENTRO = 0.01588164
eigenvalues EBANDS = -612.62608480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52088536 eV
energy without entropy = -91.53676700 energy(sigma->0) = -91.52617924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3804086E+00 (-0.5604474E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0631411 magnetization
Broyden mixing:
rms(total) = 0.16255E+00 rms(broyden)= 0.16254E+00
rms(prec ) = 0.22260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.1858 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3041.61682576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51813536
PAW double counting = 5623.92728014 -5562.44474871
entropy T*S EENTRO = 0.01425177
eigenvalues EBANDS = -597.73542951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14047671 eV
energy without entropy = -91.15472848 energy(sigma->0) = -91.14522730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8379302E-01 (-0.1317264E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0649428 magnetization
Broyden mixing:
rms(total) = 0.42512E-01 rms(broyden)= 0.42491E-01
rms(prec ) = 0.86327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
2.4647 1.0948 1.0948 1.7062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3057.54831517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51402542
PAW double counting = 5922.01357308 -5860.58517641
entropy T*S EENTRO = 0.01405063
eigenvalues EBANDS = -582.66170122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05668369 eV
energy without entropy = -91.07073432 energy(sigma->0) = -91.06136723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9340358E-02 (-0.4702238E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0544151 magnetization
Broyden mixing:
rms(total) = 0.30701E-01 rms(broyden)= 0.30689E-01
rms(prec ) = 0.53402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
2.4565 2.4565 0.9325 1.1396 1.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3067.82741827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91895051
PAW double counting = 5937.99718474 -5876.58326458
entropy T*S EENTRO = 0.01411202
eigenvalues EBANDS = -572.76376774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04734333 eV
energy without entropy = -91.06145535 energy(sigma->0) = -91.05204734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4505853E-02 (-0.1175596E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0609781 magnetization
Broyden mixing:
rms(total) = 0.13429E-01 rms(broyden)= 0.13422E-01
rms(prec ) = 0.29441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
2.7968 2.1541 1.7403 0.9330 1.1450 1.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3068.94927681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82254483
PAW double counting = 5853.41291479 -5791.95346925
entropy T*S EENTRO = 0.01400576
eigenvalues EBANDS = -571.59542849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05184918 eV
energy without entropy = -91.06585495 energy(sigma->0) = -91.05651777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3310752E-02 (-0.3785257E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0634605 magnetization
Broyden mixing:
rms(total) = 0.14888E-01 rms(broyden)= 0.14886E-01
rms(prec ) = 0.22802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
3.4420 2.6644 1.8105 1.0193 1.0193 1.1345 1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3071.70160384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90088806
PAW double counting = 5864.98418637 -5803.51618602
entropy T*S EENTRO = 0.01396852
eigenvalues EBANDS = -568.93327302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05515994 eV
energy without entropy = -91.06912845 energy(sigma->0) = -91.05981611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3635014E-02 (-0.2755254E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0589878 magnetization
Broyden mixing:
rms(total) = 0.56163E-02 rms(broyden)= 0.56091E-02
rms(prec ) = 0.10054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7990
4.2553 2.5422 2.2331 1.1277 1.1277 1.0678 1.0191 1.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3073.41359011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92785473
PAW double counting = 5870.44014480 -5808.97764737
entropy T*S EENTRO = 0.01399350
eigenvalues EBANDS = -567.24641048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05879495 eV
energy without entropy = -91.07278845 energy(sigma->0) = -91.06345945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2547825E-02 (-0.6549089E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0582187 magnetization
Broyden mixing:
rms(total) = 0.60026E-02 rms(broyden)= 0.60017E-02
rms(prec ) = 0.83759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
5.2907 2.6181 2.4481 1.5175 1.0900 1.0900 0.9147 1.0269 1.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3074.24517669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95188678
PAW double counting = 5882.07520954 -5820.61431389
entropy T*S EENTRO = 0.01399158
eigenvalues EBANDS = -566.43980008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06134278 eV
energy without entropy = -91.07533436 energy(sigma->0) = -91.06600664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2563683E-02 (-0.3156057E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0587412 magnetization
Broyden mixing:
rms(total) = 0.34259E-02 rms(broyden)= 0.34254E-02
rms(prec ) = 0.47642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9829
6.3151 2.7810 2.4537 2.0461 0.9480 0.9480 1.0970 1.0970 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3074.41744705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94767888
PAW double counting = 5878.54820695 -5817.08809117
entropy T*S EENTRO = 0.01399497
eigenvalues EBANDS = -566.26510902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06390646 eV
energy without entropy = -91.07790143 energy(sigma->0) = -91.06857145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1077360E-02 (-0.4075350E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0605310 magnetization
Broyden mixing:
rms(total) = 0.29756E-02 rms(broyden)= 0.29734E-02
rms(prec ) = 0.38542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0414
6.6897 3.2906 2.6094 1.9551 1.5202 1.1336 1.1336 1.1433 1.1433 0.9183
0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3074.19247081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92903913
PAW double counting = 5870.58331513 -5809.11984306
entropy T*S EENTRO = 0.01398733
eigenvalues EBANDS = -566.47587152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06498382 eV
energy without entropy = -91.07897115 energy(sigma->0) = -91.06964626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5422883E-03 (-0.1312506E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0598170 magnetization
Broyden mixing:
rms(total) = 0.10159E-02 rms(broyden)= 0.10146E-02
rms(prec ) = 0.13326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
7.1307 3.5361 2.6259 2.1857 1.7681 1.0993 1.0993 1.1090 1.1090 0.9075
0.9075 0.8098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3074.26763384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93322494
PAW double counting = 5874.38078361 -5812.91857802
entropy T*S EENTRO = 0.01398580
eigenvalues EBANDS = -566.40416859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06552611 eV
energy without entropy = -91.07951191 energy(sigma->0) = -91.07018804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1491728E-03 (-0.2337485E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0597285 magnetization
Broyden mixing:
rms(total) = 0.69847E-03 rms(broyden)= 0.69833E-03
rms(prec ) = 0.91805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0575
7.4367 4.0064 2.4845 2.4845 1.9029 1.1265 1.1265 1.1570 1.1570 1.0123
1.0123 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3074.23360468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93177881
PAW double counting = 5874.53008819 -5813.06764884
entropy T*S EENTRO = 0.01398787
eigenvalues EBANDS = -566.43713662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06567528 eV
energy without entropy = -91.07966315 energy(sigma->0) = -91.07033790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.8691954E-04 (-0.1823772E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0596164 magnetization
Broyden mixing:
rms(total) = 0.29436E-03 rms(broyden)= 0.29360E-03
rms(prec ) = 0.42458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0415
7.6394 4.3011 2.6269 2.6269 1.6420 1.6420 1.1156 1.1156 1.1542 1.1542
0.9012 0.9012 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3074.22274462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93162755
PAW double counting = 5874.72349874 -5813.26124323
entropy T*S EENTRO = 0.01399329
eigenvalues EBANDS = -566.44775392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06576220 eV
energy without entropy = -91.07975549 energy(sigma->0) = -91.07042663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3196082E-04 (-0.4319524E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0596702 magnetization
Broyden mixing:
rms(total) = 0.30813E-03 rms(broyden)= 0.30807E-03
rms(prec ) = 0.39773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0208
7.7861 4.5990 2.6160 2.6160 1.8061 1.8061 1.0873 1.0873 1.1445 1.1445
1.0017 1.0017 0.9379 0.9379 0.7406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3074.20636043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93065193
PAW double counting = 5874.56884942 -5813.10644713
entropy T*S EENTRO = 0.01399155
eigenvalues EBANDS = -566.46333949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06579416 eV
energy without entropy = -91.07978571 energy(sigma->0) = -91.07045801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1177464E-04 (-0.1914093E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0597198 magnetization
Broyden mixing:
rms(total) = 0.15825E-03 rms(broyden)= 0.15811E-03
rms(prec ) = 0.19987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0372
7.8866 4.8415 2.8546 2.5796 1.9858 1.9858 1.1088 1.1088 1.1084 1.1084
1.1210 1.1210 0.9244 0.9244 0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3074.20935543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93083505
PAW double counting = 5874.74852017 -5813.28611495
entropy T*S EENTRO = 0.01398943
eigenvalues EBANDS = -566.46054020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06580593 eV
energy without entropy = -91.07979537 energy(sigma->0) = -91.07046908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.8634164E-05 (-0.1612288E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0597198 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56170879
-Hartree energ DENC = -3074.21991412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93148443
PAW double counting = 5874.92799835 -5813.46578592
entropy T*S EENTRO = 0.01398985
eigenvalues EBANDS = -566.45044714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06581457 eV
energy without entropy = -91.07980442 energy(sigma->0) = -91.07047785
--------------------------------------------------------------------------------------------------------
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 -79.6816 2 -79.6255 3 -79.7340 4 -79.7744 5 -93.1610
6 -93.0733 7 -93.2168 8 -93.1645 9 -39.7060 10 -39.6566
11 -39.6627 12 -39.6292 13 -39.7372 14 -39.7191 15 -40.3883
16 -39.6339 17 -39.6452 18 -40.4726
E-fermi : -5.7115 XC(G=0): -2.5811 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3269 2.00000
2 -23.8080 2.00000
3 -23.7703 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.678 -16.760 -0.043 -0.020 0.004 0.054 0.025 -0.006
-16.760 20.565 0.055 0.025 -0.006 -0.070 -0.032 0.007
-0.043 0.055 -10.251 0.013 -0.039 12.663 -0.017 0.052
-0.020 0.025 0.013 -10.250 0.062 -0.017 12.662 -0.083
0.004 -0.006 -0.039 0.062 -10.342 0.052 -0.083 12.785
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0.025 -0.032 -0.017 12.662 -0.083 0.023 -15.561 0.111
-0.006 0.007 0.052 -0.083 12.785 -0.070 0.111 -15.726
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.151 0.069 -0.015 0.061 0.028 -0.006
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0.151 0.141 2.266 -0.029 0.077 0.282 -0.018 0.053
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-0.006 -0.003 0.053 -0.084 0.409 0.015 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 73.67510 1246.49932 -213.61484 -55.41232 -68.27604 -734.68267
Hartree 788.64512 1691.20683 594.36462 -49.30834 -46.72258 -476.97538
E(xc) -204.60635 -204.00519 -204.87498 -0.04189 -0.13016 -0.66485
Local -1440.92011 -3496.70009 -969.08563 106.55719 111.58992 1186.88516
n-local 13.87555 14.47497 16.04020 0.45166 0.27061 0.39330
augment 7.72264 6.93130 7.80285 -0.11084 0.07632 0.78917
Kinetic 751.25521 733.23688 757.77404 -3.81766 3.65155 24.82330
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8197876 -0.8229357 -4.0606813 -1.6822056 0.4596211 0.5680327
in kB -4.5177998 -1.3184889 -6.5059315 -2.6951917 0.7363945 0.9100891
external PRESSURE = -4.1140734 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
-----------------------------------------------------------------------------------------------
-.374E+02 0.193E+03 0.646E+02 0.392E+02 -.211E+03 -.727E+02 -.186E+01 0.177E+02 0.816E+01 -.965E-05 -.381E-03 -.514E-04
-.122E+03 -.404E+02 0.166E+03 0.124E+03 0.415E+02 -.185E+03 -.237E+01 -.130E+01 0.192E+02 -.118E-05 0.126E-03 0.272E-06
0.714E+02 0.661E+02 -.195E+03 -.667E+02 -.724E+02 0.215E+03 -.472E+01 0.637E+01 -.202E+02 -.180E-03 0.129E-03 -.163E-03
0.915E+02 -.145E+03 0.427E+01 -.103E+03 0.153E+03 -.112E+02 0.115E+02 -.814E+01 0.687E+01 0.552E-05 0.331E-03 0.150E-03
0.118E+03 0.142E+03 -.103E+02 -.120E+03 -.144E+03 0.101E+02 0.272E+01 0.193E+01 0.749E-01 0.245E-03 -.303E-03 -.345E-03
-.168E+03 0.786E+02 0.384E+02 0.172E+03 -.787E+02 -.386E+02 -.343E+01 0.134E+00 0.178E+00 -.259E-03 -.240E-03 0.448E-04
0.107E+03 -.864E+02 -.135E+03 -.109E+03 0.877E+02 0.138E+03 0.188E+01 -.140E+01 -.277E+01 0.101E-03 0.506E-03 -.250E-03
-.737E+02 -.158E+03 0.567E+02 0.773E+02 0.160E+03 -.583E+02 -.340E+01 -.171E+01 0.150E+01 -.361E-03 0.239E-04 0.219E-03
0.111E+02 0.421E+02 -.278E+02 -.112E+02 -.447E+02 0.296E+02 0.775E-01 0.264E+01 -.182E+01 -.689E-05 -.607E-04 -.162E-04
0.457E+02 0.143E+02 0.276E+02 -.480E+02 -.142E+02 -.296E+02 0.241E+01 -.148E+00 0.200E+01 0.321E-05 -.242E-04 -.179E-05
-.311E+02 0.237E+02 0.404E+02 0.324E+02 -.251E+02 -.430E+02 -.128E+01 0.121E+01 0.272E+01 0.980E-05 -.457E-04 -.333E-04
-.458E+02 0.717E+01 -.296E+02 0.478E+02 -.708E+01 0.320E+02 -.200E+01 -.181E+00 -.243E+01 0.198E-04 -.109E-04 0.276E-04
0.512E+02 -.151E+02 -.105E+02 -.543E+02 0.156E+02 0.103E+02 0.312E+01 -.553E+00 0.193E+00 0.135E-05 0.186E-04 0.287E-04
-.610E+01 -.231E+02 -.491E+02 0.734E+01 0.243E+02 0.518E+02 -.121E+01 -.115E+01 -.272E+01 -.835E-06 0.495E-04 0.121E-04
-.322E+00 -.301E+02 0.233E+02 0.286E+01 0.331E+02 -.263E+02 -.280E+01 -.280E+01 0.306E+01 0.212E-04 0.101E-04 0.361E-04
-.187E+01 -.308E+02 0.446E+02 0.126E+01 0.322E+02 -.472E+02 0.324E+00 -.148E+01 0.280E+01 0.139E-05 0.433E-04 -.107E-04
-.391E+02 -.335E+02 -.184E+02 0.412E+02 0.350E+02 0.202E+02 -.213E+01 -.155E+01 -.169E+01 -.403E-04 0.253E-04 0.488E-05
0.295E+02 -.163E+02 -.236E+01 -.325E+02 0.138E+02 0.529E+01 0.291E+01 0.281E+01 -.305E+01 0.393E-04 -.476E-05 0.414E-04
-----------------------------------------------------------------------------------------------
0.267E+00 -.124E+02 -.120E+02 -.355E-13 0.160E-13 0.120E-12 -.264E+00 0.124E+02 0.120E+02 -.411E-03 0.191E-03 -.307E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70471 2.21686 4.90528 -0.058185 0.044688 0.008402
5.58035 4.64921 4.03288 0.146830 -0.209483 0.036734
3.26408 3.52818 6.79428 -0.027523 0.077055 -0.029205
3.69976 5.85084 5.46594 -0.000282 -0.055252 -0.032369
3.30908 2.22973 5.78149 0.046918 -0.058938 -0.088818
6.00172 3.12336 4.45395 0.025156 -0.007269 -0.010898
2.98146 5.15235 6.77283 0.064478 -0.019581 -0.034761
5.03563 6.10740 4.52768 0.153393 -0.004348 -0.042658
3.27125 1.00441 6.62264 0.002965 0.026851 -0.038478
2.15735 2.30348 4.83222 0.053805 -0.030555 0.043433
6.59288 2.54653 3.22577 0.049351 -0.209256 0.038963
6.94726 3.20324 5.60131 0.069908 -0.083336 0.005027
1.51777 5.41254 6.67697 0.045795 -0.005465 -0.046094
3.55007 5.69579 8.03511 0.022755 0.032479 -0.039102
3.51381 8.22970 4.27298 -0.261278 0.221298 0.065540
4.84182 6.82181 3.23265 -0.288230 -0.023513 0.243381
6.04805 6.83992 5.34573 -0.035316 -0.076957 0.036288
3.08381 7.80984 4.73086 -0.010540 0.381581 -0.115387
-----------------------------------------------------------------------------------
total drift: 0.002513 -0.003202 -0.000189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0658145685 eV
energy without entropy= -91.0798044160 energy(sigma->0) = -91.07047785
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.971 0.005 4.212
2 1.237 2.980 0.005 4.223
3 1.239 2.966 0.005 4.210
4 1.234 2.976 0.005 4.215
5 0.672 0.953 0.302 1.927
6 0.673 0.960 0.309 1.942
7 0.672 0.952 0.302 1.926
8 0.672 0.952 0.305 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.372
User time (sec): 157.548
System time (sec): 0.824
Elapsed time (sec): 158.482
Maximum memory used (kb): 891420.
Average memory used (kb): N/A
Minor page faults: 173946
Major page faults: 0
Voluntary context switches: 4344