./iterations/neb0_image09_iter153_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 03:37:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.494- 6 1.64 5 1.64
2 0.566 0.453 0.400- 8 1.64 6 1.65
3 0.325 0.350 0.678- 5 1.64 7 1.65
4 0.373 0.579 0.543- 7 1.64 8 1.65
5 0.334 0.216 0.584- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.605 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.510 0.598 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.337 0.097 0.672- 5 1.49
10 0.218 0.213 0.490- 5 1.49
11 0.660 0.229 0.325- 6 1.48
12 0.704 0.304 0.556- 6 1.49
13 0.154 0.541 0.657- 7 1.49
14 0.355 0.570 0.798- 7 1.49
15 0.320 0.898 0.422- 18 0.75
16 0.473 0.678 0.332- 8 1.48
17 0.614 0.664 0.535- 8 1.49
18 0.293 0.855 0.477- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472028260 0.216805000 0.494347280
0.566226750 0.452892510 0.400250930
0.324786540 0.350181220 0.677747720
0.373113790 0.579419100 0.542574740
0.333959800 0.215702810 0.583506750
0.604806860 0.299027550 0.444464260
0.298764150 0.512634720 0.672601210
0.509553090 0.598260230 0.451387270
0.336503120 0.096794390 0.672438290
0.218337810 0.212726040 0.489648110
0.659558950 0.229299600 0.325392420
0.703693580 0.303543410 0.556069160
0.153640690 0.540738010 0.656970680
0.354953070 0.569985080 0.797840580
0.320371310 0.897603310 0.421758550
0.472699630 0.677897460 0.332341390
0.613728330 0.664344920 0.534600800
0.293360370 0.854662580 0.477117650
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)
0.47202826 0.21680500 0.49434728
0.56622675 0.45289251 0.40025093
0.32478654 0.35018122 0.67774772
0.37311379 0.57941910 0.54257474
0.33395980 0.21570281 0.58350675
0.60480686 0.29902755 0.44446426
0.29876415 0.51263472 0.67260121
0.50955309 0.59826023 0.45138727
0.33650312 0.09679439 0.67243829
0.21833781 0.21272604 0.48964811
0.65955895 0.22929960 0.32539242
0.70369358 0.30354341 0.55606916
0.15364069 0.54073801 0.65697068
0.35495307 0.56998508 0.79784058
0.32037131 0.89760331 0.42175855
0.47269963 0.67789746 0.33234139
0.61372833 0.66434492 0.53460080
0.29336037 0.85466258 0.47711765
position of ions in cartesian coordinates (Angst):
4.72028260 2.16805000 4.94347280
5.66226750 4.52892510 4.00250930
3.24786540 3.50181220 6.77747720
3.73113790 5.79419100 5.42574740
3.33959800 2.15702810 5.83506750
6.04806860 2.99027550 4.44464260
2.98764150 5.12634720 6.72601210
5.09553090 5.98260230 4.51387270
3.36503120 0.96794390 6.72438290
2.18337810 2.12726040 4.89648110
6.59558950 2.29299600 3.25392420
7.03693580 3.03543410 5.56069160
1.53640690 5.40738010 6.56970680
3.54953070 5.69985080 7.97840580
3.20371310 8.97603310 4.21758550
4.72699630 6.77897460 3.32341390
6.13728330 6.64344920 5.34600800
2.93360370 8.54662580 4.77117650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4061 (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) : 0.3742811E+03 (-0.1428124E+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 = 1071.46873758
-Hartree energ DENC = -2862.91028789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06350774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01942642
eigenvalues EBANDS = -267.08512131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.28108052 eV
energy without entropy = 374.26165411 energy(sigma->0) = 374.27460505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709509E+03 (-0.3581056E+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 = 1071.46873758
-Hartree energ DENC = -2862.91028789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06350774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145608
eigenvalues EBANDS = -638.01809048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.33014102 eV
energy without entropy = 3.32868494 energy(sigma->0) = 3.32965566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000434E+03 (-0.9971105E+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 = 1071.46873758
-Hartree energ DENC = -2862.91028789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06350774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01477516
eigenvalues EBANDS = -738.07480869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71325811 eV
energy without entropy = -96.72803327 energy(sigma->0) = -96.71818316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4546405E+01 (-0.4535815E+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 = 1071.46873758
-Hartree energ DENC = -2862.91028789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06350774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01876005
eigenvalues EBANDS = -742.62519869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25966322 eV
energy without entropy = -101.27842327 energy(sigma->0) = -101.26591657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8891739E-01 (-0.8887742E-01)
number of electron 49.9999940 magnetization
augmentation part 2.7003654 magnetization
Broyden mixing:
rms(total) = 0.22699E+01 rms(broyden)= 0.22690E+01
rms(prec ) = 0.27736E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -2862.91028789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06350774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837906
eigenvalues EBANDS = -742.71373510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34858062 eV
energy without entropy = -101.36695968 energy(sigma->0) = -101.35470697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8672436E+01 (-0.3096163E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1318556 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -2964.98771964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90317775
PAW double counting = 3156.07611702 -3094.46883836
entropy T*S EENTRO = 0.01794024
eigenvalues EBANDS = -637.32071018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67614440 eV
energy without entropy = -92.69408464 energy(sigma->0) = -92.68212448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8688844E+00 (-0.1732306E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0456888 magnetization
Broyden mixing:
rms(total) = 0.47962E+00 rms(broyden)= 0.47955E+00
rms(prec ) = 0.58355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1139 1.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -2991.41837485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08594722
PAW double counting = 4873.15928519 -4811.67757893
entropy T*S EENTRO = 0.01583967
eigenvalues EBANDS = -612.07626707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80726000 eV
energy without entropy = -91.82309967 energy(sigma->0) = -91.81253989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766031E+00 (-0.5445869E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0647125 magnetization
Broyden mixing:
rms(total) = 0.16303E+00 rms(broyden)= 0.16302E+00
rms(prec ) = 0.22222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1949 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3007.05804552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38864430
PAW double counting = 5641.59264932 -5580.12277654
entropy T*S EENTRO = 0.01445578
eigenvalues EBANDS = -597.34947301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43065689 eV
energy without entropy = -91.44511267 energy(sigma->0) = -91.43547548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8226499E-01 (-0.1315284E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0667708 magnetization
Broyden mixing:
rms(total) = 0.42422E-01 rms(broyden)= 0.42401E-01
rms(prec ) = 0.85563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
2.4311 1.0958 1.0958 1.6816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3022.85798288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39438315
PAW double counting = 5943.90596771 -5882.48955648
entropy T*S EENTRO = 0.01441464
eigenvalues EBANDS = -582.41950681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34839190 eV
energy without entropy = -91.36280654 energy(sigma->0) = -91.35319678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8501339E-02 (-0.4408360E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0563180 magnetization
Broyden mixing:
rms(total) = 0.29850E-01 rms(broyden)= 0.29838E-01
rms(prec ) = 0.53055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
2.4598 2.4598 0.9457 1.1543 1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3032.66711950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77790055
PAW double counting = 5955.36793388 -5893.96611539
entropy T*S EENTRO = 0.01481479
eigenvalues EBANDS = -572.97119368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33989056 eV
energy without entropy = -91.35470535 energy(sigma->0) = -91.34482882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4195537E-02 (-0.1122339E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0627861 magnetization
Broyden mixing:
rms(total) = 0.12794E-01 rms(broyden)= 0.12786E-01
rms(prec ) = 0.29309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
2.7794 2.0238 1.7733 0.9554 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3033.99123700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69619011
PAW double counting = 5879.41524442 -5817.96866867
entropy T*S EENTRO = 0.01475314
eigenvalues EBANDS = -571.61425687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34408609 eV
energy without entropy = -91.35883923 energy(sigma->0) = -91.34900381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3218770E-02 (-0.2877019E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0637324 magnetization
Broyden mixing:
rms(total) = 0.11162E-01 rms(broyden)= 0.11161E-01
rms(prec ) = 0.19567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
3.4524 2.5515 1.9413 0.9943 0.9943 1.1386 1.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3036.94089476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78737725
PAW double counting = 5891.83049939 -5830.37909684
entropy T*S EENTRO = 0.01469057
eigenvalues EBANDS = -568.76376925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34730486 eV
energy without entropy = -91.36199543 energy(sigma->0) = -91.35220172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3546294E-02 (-0.1114558E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0619561 magnetization
Broyden mixing:
rms(total) = 0.46631E-02 rms(broyden)= 0.46613E-02
rms(prec ) = 0.93958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8198
4.2458 2.5357 2.1516 0.9446 1.2123 1.1264 1.1711 1.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3038.46681452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79851843
PAW double counting = 5891.19904240 -5829.74752474
entropy T*S EENTRO = 0.01474321
eigenvalues EBANDS = -567.25270472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35085116 eV
energy without entropy = -91.36559437 energy(sigma->0) = -91.35576556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3163050E-02 (-0.7786906E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0606193 magnetization
Broyden mixing:
rms(total) = 0.40480E-02 rms(broyden)= 0.40449E-02
rms(prec ) = 0.63974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8846
5.3242 2.6527 2.2884 1.3461 0.9250 1.1315 1.1315 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3039.26055249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81388383
PAW double counting = 5899.70784268 -5838.25905012
entropy T*S EENTRO = 0.01479237
eigenvalues EBANDS = -566.47481926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35401421 eV
energy without entropy = -91.36880658 energy(sigma->0) = -91.35894500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1645469E-02 (-0.1730786E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0604385 magnetization
Broyden mixing:
rms(total) = 0.34488E-02 rms(broyden)= 0.34484E-02
rms(prec ) = 0.49095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9772
6.2579 2.8712 2.3976 1.9017 1.1582 1.1582 0.9407 0.9407 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3039.41777619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81473427
PAW double counting = 5900.15078301 -5838.70259976
entropy T*S EENTRO = 0.01475745
eigenvalues EBANDS = -566.31944722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35565968 eV
energy without entropy = -91.37041712 energy(sigma->0) = -91.36057883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1432228E-02 (-0.3227773E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0616829 magnetization
Broyden mixing:
rms(total) = 0.17260E-02 rms(broyden)= 0.17237E-02
rms(prec ) = 0.25158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
6.8557 3.1736 2.5413 2.0259 1.2668 1.1507 1.1507 0.9439 0.9439 1.0175
1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3039.28987611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80084242
PAW double counting = 5893.91679110 -5832.46595076
entropy T*S EENTRO = 0.01473714
eigenvalues EBANDS = -566.43752446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35709190 eV
energy without entropy = -91.37182905 energy(sigma->0) = -91.36200429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4479930E-03 (-0.6643157E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0618016 magnetization
Broyden mixing:
rms(total) = 0.14263E-02 rms(broyden)= 0.14258E-02
rms(prec ) = 0.18266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0160
6.9167 3.4584 2.6551 2.3727 1.6149 1.0553 1.0553 0.9252 1.0248 1.0248
1.0445 1.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3039.28303183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79996126
PAW double counting = 5893.85109660 -5832.40044837
entropy T*S EENTRO = 0.01475547
eigenvalues EBANDS = -566.44376180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35753990 eV
energy without entropy = -91.37229537 energy(sigma->0) = -91.36245839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2608324E-03 (-0.4641568E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0615202 magnetization
Broyden mixing:
rms(total) = 0.99078E-03 rms(broyden)= 0.99040E-03
rms(prec ) = 0.12194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0501
7.3803 4.1923 2.6858 2.3248 1.7765 1.1753 1.1753 1.1033 1.1033 0.9233
0.9233 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3039.27282171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79976207
PAW double counting = 5894.39472995 -5832.94455225
entropy T*S EENTRO = 0.01476119
eigenvalues EBANDS = -566.45356875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35780073 eV
energy without entropy = -91.37256193 energy(sigma->0) = -91.36272113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4276234E-04 (-0.6483973E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0613661 magnetization
Broyden mixing:
rms(total) = 0.49934E-03 rms(broyden)= 0.49915E-03
rms(prec ) = 0.66017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0329
7.6025 4.3188 2.7489 2.3061 1.9017 1.0587 1.0587 1.1866 1.1866 1.1173
1.1173 0.9584 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3039.28766422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80100142
PAW double counting = 5895.44135170 -5833.99154956
entropy T*S EENTRO = 0.01475750
eigenvalues EBANDS = -566.43962911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35784349 eV
energy without entropy = -91.37260099 energy(sigma->0) = -91.36276266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3715188E-04 (-0.9569330E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0613862 magnetization
Broyden mixing:
rms(total) = 0.19492E-03 rms(broyden)= 0.19425E-03
rms(prec ) = 0.27458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0317
7.8296 4.5774 2.6440 2.6440 1.8797 1.6281 1.0243 1.0243 1.1362 1.1362
1.1083 1.1083 0.9171 0.9171 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3039.27974889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80081546
PAW double counting = 5895.37681222 -5833.92693128
entropy T*S EENTRO = 0.01475063
eigenvalues EBANDS = -566.44746757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35788064 eV
energy without entropy = -91.37263127 energy(sigma->0) = -91.36279752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1767465E-04 (-0.2854591E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0613897 magnetization
Broyden mixing:
rms(total) = 0.25969E-03 rms(broyden)= 0.25966E-03
rms(prec ) = 0.32748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0003
7.9105 4.6912 2.6899 2.6899 1.8977 1.8977 1.0569 1.0569 1.1304 1.1304
1.0574 1.0574 0.9272 0.9272 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3039.27356922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80048549
PAW double counting = 5895.40397967 -5833.95411459
entropy T*S EENTRO = 0.01475046
eigenvalues EBANDS = -566.45331890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35789832 eV
energy without entropy = -91.37264878 energy(sigma->0) = -91.36281514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4517650E-05 (-0.6235044E-07)
number of electron 49.9999949 magnetization
augmentation part 2.0613897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.46873758
-Hartree energ DENC = -3039.27394867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80047591
PAW double counting = 5895.48905580 -5834.03919175
entropy T*S EENTRO = 0.01475196
eigenvalues EBANDS = -566.45293486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35790284 eV
energy without entropy = -91.37265479 energy(sigma->0) = -91.36282016
--------------------------------------------------------------------------------------------------------
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 -79.6894 2 -79.7146 3 -79.7287 4 -79.7087 5 -93.1409
6 -93.1363 7 -93.1486 8 -93.1525 9 -39.6915 10 -39.6519
11 -39.6852 12 -39.6264 13 -39.6920 14 -39.6947 15 -40.4146
16 -39.7331 17 -39.6765 18 -40.4200
E-fermi : -5.7225 XC(G=0): -2.5985 alpha+bet : -1.5350
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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
13.681 -16.763 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.763 20.569 0.050 0.024 -0.002 -0.063 -0.030 0.003
-0.039 0.050 -10.246 0.014 -0.038 12.656 -0.018 0.051
-0.019 0.024 0.014 -10.253 0.065 -0.018 12.665 -0.087
0.002 -0.002 -0.038 0.065 -10.345 0.051 -0.087 12.788
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.137 0.064 -0.007 0.055 0.026 -0.003
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-0.003 -0.001 0.052 -0.089 0.414 0.015 -0.025 0.078
------------------------ 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 99.07275 1226.63429 -254.24042 -49.02280 -51.77205 -736.17957
Hartree 804.76502 1678.75516 555.75747 -40.31000 -32.37396 -475.77445
E(xc) -204.58384 -204.02041 -204.73073 0.01563 -0.11491 -0.67818
Local -1483.87244 -3464.70781 -888.01419 90.43969 79.81350 1186.12145
n-local 14.94905 14.53896 14.94468 -0.36605 0.31054 1.16273
augment 7.64941 6.96249 7.91316 0.02085 0.07623 0.78704
Kinetic 751.40135 731.58232 757.87023 -0.75683 4.14326 24.48900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0856515 -2.7219434 -2.9667369 0.0204864 0.0826059 -0.0719902
in kB -4.9437608 -4.3610360 -4.7532387 0.0328229 0.1323494 -0.1153410
external PRESSURE = -4.6860118 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.184E+03 0.579E+02 0.358E+02 -.200E+03 -.655E+02 -.845E+00 0.159E+02 0.768E+01 0.289E-04 0.232E-03 0.286E-03
-.123E+03 -.434E+02 0.167E+03 0.127E+03 0.446E+02 -.186E+03 -.350E+01 -.135E+01 0.189E+02 0.161E-03 0.208E-03 -.420E-03
0.780E+02 0.575E+02 -.191E+03 -.746E+02 -.629E+02 0.211E+03 -.345E+01 0.541E+01 -.194E+02 -.746E-04 0.547E-05 0.560E-03
0.889E+02 -.156E+03 0.165E+02 -.101E+03 0.166E+03 -.248E+02 0.120E+02 -.953E+01 0.816E+01 -.800E-04 0.219E-03 0.687E-04
0.113E+03 0.141E+03 -.194E+02 -.116E+03 -.143E+03 0.192E+02 0.262E+01 0.217E+01 0.128E+00 -.839E-03 0.230E-03 0.825E-03
-.167E+03 0.785E+02 0.409E+02 0.170E+03 -.799E+02 -.406E+02 -.328E+01 0.137E+01 -.255E+00 0.706E-03 0.783E-03 -.375E-03
0.108E+03 -.902E+02 -.131E+03 -.110E+03 0.921E+02 0.133E+03 0.167E+01 -.182E+01 -.196E+01 0.135E-03 -.194E-03 -.286E-05
-.755E+02 -.154E+03 0.579E+02 0.773E+02 0.157E+03 -.585E+02 -.199E+01 -.305E+01 0.792E+00 -.753E-04 -.208E-03 -.799E-05
0.877E+01 0.410E+02 -.307E+02 -.871E+01 -.436E+02 0.326E+02 -.591E-01 0.258E+01 -.192E+01 -.691E-04 -.538E-04 0.742E-04
0.455E+02 0.157E+02 0.264E+02 -.480E+02 -.158E+02 -.284E+02 0.245E+01 0.708E-01 0.200E+01 -.850E-04 -.160E-05 0.373E-04
-.295E+02 0.261E+02 0.391E+02 0.307E+02 -.276E+02 -.417E+02 -.119E+01 0.152E+01 0.258E+01 0.738E-04 0.392E-06 -.899E-04
-.456E+02 0.802E+01 -.283E+02 0.477E+02 -.792E+01 0.306E+02 -.208E+01 -.836E-01 -.234E+01 0.778E-04 0.494E-04 0.406E-04
0.511E+02 -.161E+02 -.825E+01 -.542E+02 0.166E+02 0.795E+01 0.311E+01 -.611E+00 0.351E+00 -.152E-04 -.102E-04 0.491E-04
-.581E+01 -.242E+02 -.485E+02 0.699E+01 0.254E+02 0.512E+02 -.121E+01 -.123E+01 -.268E+01 0.756E-05 0.166E-04 0.393E-04
0.216E+01 -.131E+02 0.246E+02 -.358E+00 0.160E+02 -.284E+02 -.181E+01 -.287E+01 0.373E+01 0.288E-04 -.226E-04 0.323E-04
0.284E+01 -.326E+02 0.423E+02 -.365E+01 0.343E+02 -.450E+02 0.826E+00 -.176E+01 0.262E+01 0.148E-04 0.321E-04 -.351E-04
-.395E+02 -.325E+02 -.189E+02 0.417E+02 0.339E+02 0.207E+02 -.221E+01 -.141E+01 -.177E+01 -.187E-04 0.917E-05 0.103E-04
0.194E+02 0.255E+01 -.898E+01 -.213E+02 -.545E+01 0.127E+02 0.183E+01 0.291E+01 -.372E+01 0.474E-04 0.617E-05 0.242E-04
-----------------------------------------------------------------------------------------------
-.292E+01 -.823E+01 -.129E+02 0.568E-13 0.187E-13 0.551E-13 0.289E+01 0.822E+01 0.129E+02 0.235E-04 0.130E-02 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72028 2.16805 4.94347 -0.064508 -0.047210 0.016435
5.66227 4.52893 4.00251 0.018012 -0.098018 -0.015214
3.24787 3.50181 6.77748 -0.029179 0.036814 0.058841
3.73114 5.79419 5.42575 0.198503 0.054949 -0.184207
3.33960 2.15703 5.83507 0.051484 -0.044897 -0.071492
6.04807 2.99028 4.44464 0.040712 0.025444 -0.018120
2.98764 5.12635 6.72601 0.011277 0.005010 0.004174
5.09553 5.98260 4.51387 -0.188547 -0.054672 0.222118
3.36503 0.96794 6.72438 0.000673 0.034419 0.017709
2.18338 2.12726 4.89648 -0.009132 -0.014486 0.003507
6.59559 2.29300 3.25392 -0.017544 0.023808 -0.005244
7.03694 3.03543 5.56069 -0.003946 0.016810 -0.010814
1.53641 5.40738 6.56971 -0.021905 -0.022492 0.046233
3.54953 5.69985 7.97841 -0.023451 -0.010129 0.005599
3.20371 8.97603 4.21759 -0.003777 0.031530 -0.011117
4.72700 6.77897 3.32341 0.018264 0.014673 -0.068126
6.13728 6.64345 5.34601 0.036065 0.038498 0.004600
2.93360 8.54663 4.77118 -0.013000 0.009949 0.005120
-----------------------------------------------------------------------------------
total drift: -0.027825 -0.011466 0.010770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3579028368 eV
energy without entropy= -91.3726547935 energy(sigma->0) = -91.36282016
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.236 2.973 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.235 2.974 0.005 4.214
5 0.673 0.956 0.305 1.934
6 0.671 0.956 0.306 1.934
7 0.673 0.957 0.307 1.937
8 0.673 0.955 0.304 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.966
User time (sec): 158.226
System time (sec): 0.740
Elapsed time (sec): 159.160
Maximum memory used (kb): 894404.
Average memory used (kb): N/A
Minor page faults: 118049
Major page faults: 0
Voluntary context switches: 3038