iterations/neb0_image02_iter269_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 09:03:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.457 0.267 0.488- 6 1.63 5 1.64
2 0.534 0.493 0.366- 6 1.64 8 1.65
3 0.311 0.357 0.699- 5 1.64 7 1.65
4 0.255 0.609 0.608- 18 0.98 7 1.65
5 0.326 0.240 0.584- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.350 0.428- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.242 0.503 0.733- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.564 0.655 0.356- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.346 0.110 0.653- 5 1.49
10 0.205 0.239 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.376 0.537- 6 1.49
13 0.096 0.485 0.751- 7 1.49
14 0.311 0.554 0.855- 7 1.49
15 0.438 0.721 0.313- 8 1.48
16 0.674 0.683 0.260- 8 1.49
17 0.603 0.708 0.491- 8 1.50
18 0.341 0.654 0.594- 4 0.98
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)
0.456574140 0.266923010 0.488243180
0.533786850 0.493494420 0.365584650
0.310911510 0.356661100 0.699209540
0.255100670 0.609487240 0.608130490
0.326080370 0.240420450 0.583930940
0.583592780 0.349868240 0.427616490
0.242143240 0.502811150 0.732817890
0.563840150 0.655315330 0.356408880
0.346192190 0.110344470 0.652706490
0.204710230 0.238561490 0.497245440
0.642246620 0.268166870 0.318086000
0.682060030 0.375718240 0.536999840
0.095698950 0.484799090 0.751263820
0.311054530 0.553717030 0.855083460
0.437999030 0.720739310 0.312535490
0.673911910 0.683015950 0.260152470
0.602907170 0.708316180 0.491050010
0.341276030 0.654158620 0.593992710
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)
0.45657414 0.26692301 0.48824318
0.53378685 0.49349442 0.36558465
0.31091151 0.35666110 0.69920954
0.25510067 0.60948724 0.60813049
0.32608037 0.24042045 0.58393094
0.58359278 0.34986824 0.42761649
0.24214324 0.50281115 0.73281789
0.56384015 0.65531533 0.35640888
0.34619219 0.11034447 0.65270649
0.20471023 0.23856149 0.49724544
0.64224662 0.26816687 0.31808600
0.68206003 0.37571824 0.53699984
0.09569895 0.48479909 0.75126382
0.31105453 0.55371703 0.85508346
0.43799903 0.72073931 0.31253549
0.67391191 0.68301595 0.26015247
0.60290717 0.70831618 0.49105001
0.34127603 0.65415862 0.59399271
position of ions in cartesian coordinates (Angst):
4.56574140 2.66923010 4.88243180
5.33786850 4.93494420 3.65584650
3.10911510 3.56661100 6.99209540
2.55100670 6.09487240 6.08130490
3.26080370 2.40420450 5.83930940
5.83592780 3.49868240 4.27616490
2.42143240 5.02811150 7.32817890
5.63840150 6.55315330 3.56408880
3.46192190 1.10344470 6.52706490
2.04710230 2.38561490 4.97245440
6.42246620 2.68166870 3.18086000
6.82060030 3.75718240 5.36999840
0.95698950 4.84799090 7.51263820
3.11054530 5.53717030 8.55083460
4.37999030 7.20739310 3.12535490
6.73911910 6.83015950 2.60152470
6.02907170 7.08316180 4.91050010
3.41276030 6.54158620 5.93992710
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3657182E+03 (-0.1429539E+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 = 830.66316060
-Hartree energ DENC = -2625.64598018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79121078
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00775157
eigenvalues EBANDS = -271.80727694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.71818068 eV
energy without entropy = 365.72593225 energy(sigma->0) = 365.72076454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3650109E+03 (-0.3542475E+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 = 830.66316060
-Hartree energ DENC = -2625.64598018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79121078
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00156031
eigenvalues EBANDS = -636.82747988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.70728963 eV
energy without entropy = 0.70572932 energy(sigma->0) = 0.70676952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9632020E+02 (-0.9598984E+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 = 830.66316060
-Hartree energ DENC = -2625.64598018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79121078
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02214657
eigenvalues EBANDS = -733.16826492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61290916 eV
energy without entropy = -95.63505572 energy(sigma->0) = -95.62029135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4611117E+01 (-0.4601090E+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 = 830.66316060
-Hartree energ DENC = -2625.64598018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79121078
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02787870
eigenvalues EBANDS = -737.78511419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22402630 eV
energy without entropy = -100.25190500 energy(sigma->0) = -100.23331920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9239387E-01 (-0.9236373E-01)
number of electron 49.9999963 magnetization
augmentation part 2.6680016 magnetization
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22198E+01
rms(prec ) = 0.27320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2625.64598018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79121078
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02760157
eigenvalues EBANDS = -737.87723094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31642017 eV
energy without entropy = -100.34402174 energy(sigma->0) = -100.32562069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8644263E+01 (-0.3092165E+01)
number of electron 49.9999968 magnetization
augmentation part 2.1049561 magnetization
Broyden mixing:
rms(total) = 0.11713E+01 rms(broyden)= 0.11709E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2728.67810562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56514351
PAW double counting = 3105.36050872 -3043.77109384
entropy T*S EENTRO = 0.02501792
eigenvalues EBANDS = -631.47194005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67215755 eV
energy without entropy = -91.69717547 energy(sigma->0) = -91.68049686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8225035E+00 (-0.1801919E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0181702 magnetization
Broyden mixing:
rms(total) = 0.48454E+00 rms(broyden)= 0.48448E+00
rms(prec ) = 0.59035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1398 1.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2754.74881084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65564121
PAW double counting = 4734.18548118 -4672.70243518
entropy T*S EENTRO = 0.02267738
eigenvalues EBANDS = -606.56051963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84965408 eV
energy without entropy = -90.87233147 energy(sigma->0) = -90.85721321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3792203E+00 (-0.5602456E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0414698 magnetization
Broyden mixing:
rms(total) = 0.16867E+00 rms(broyden)= 0.16865E+00
rms(prec ) = 0.22832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1985 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2769.55280838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89343862
PAW double counting = 5446.65915258 -5385.17574783
entropy T*S EENTRO = 0.02222878
eigenvalues EBANDS = -592.61500934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47043378 eV
energy without entropy = -90.49266256 energy(sigma->0) = -90.47784337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8317867E-01 (-0.1321668E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0447031 magnetization
Broyden mixing:
rms(total) = 0.42629E-01 rms(broyden)= 0.42606E-01
rms(prec ) = 0.83545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
2.4088 1.1053 1.1053 1.5299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2785.38260963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92531395
PAW double counting = 5755.63844103 -5694.20987839
entropy T*S EENTRO = 0.02191553
eigenvalues EBANDS = -577.67874938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38725511 eV
energy without entropy = -90.40917063 energy(sigma->0) = -90.39456028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4210483E-02 (-0.4707717E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0341982 magnetization
Broyden mixing:
rms(total) = 0.32530E-01 rms(broyden)= 0.32515E-01
rms(prec ) = 0.53967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
2.2410 2.2410 0.9184 1.1214 1.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2793.97761878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29837092
PAW double counting = 5797.25532108 -5735.84133574
entropy T*S EENTRO = 0.02151953
eigenvalues EBANDS = -569.43761344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38304462 eV
energy without entropy = -90.40456415 energy(sigma->0) = -90.39021780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3881192E-02 (-0.7496655E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0374473 magnetization
Broyden mixing:
rms(total) = 0.11483E-01 rms(broyden)= 0.11480E-01
rms(prec ) = 0.30628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
2.6479 2.0760 1.0665 1.0665 1.1894 1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2794.46132570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22339662
PAW double counting = 5740.23809311 -5678.78988157
entropy T*S EENTRO = 0.02139395
eigenvalues EBANDS = -568.91691402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38692582 eV
energy without entropy = -90.40831976 energy(sigma->0) = -90.39405713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2944203E-02 (-0.6040128E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0406958 magnetization
Broyden mixing:
rms(total) = 0.12905E-01 rms(broyden)= 0.12897E-01
rms(prec ) = 0.23290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.6413 2.6413 0.9766 1.1473 1.1473 1.0306 1.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2796.89666283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29969098
PAW double counting = 5741.75759345 -5680.29895928
entropy T*S EENTRO = 0.02108319
eigenvalues EBANDS = -566.57092731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38987002 eV
energy without entropy = -90.41095321 energy(sigma->0) = -90.39689775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2711292E-02 (-0.1788985E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0387588 magnetization
Broyden mixing:
rms(total) = 0.80790E-02 rms(broyden)= 0.80769E-02
rms(prec ) = 0.14803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
3.3073 2.5145 2.0291 0.9341 1.0785 1.0785 1.0580 1.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2797.96424986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29881650
PAW double counting = 5726.23348441 -5664.77207406
entropy T*S EENTRO = 0.02099572
eigenvalues EBANDS = -565.50786582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39258131 eV
energy without entropy = -90.41357703 energy(sigma->0) = -90.39957988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2981892E-02 (-0.1174292E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0375965 magnetization
Broyden mixing:
rms(total) = 0.67130E-02 rms(broyden)= 0.67110E-02
rms(prec ) = 0.99070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
4.1974 2.4413 2.4413 1.1653 1.1653 1.0699 0.9032 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2799.39105970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33933903
PAW double counting = 5737.68576287 -5676.22417015
entropy T*S EENTRO = 0.02084287
eigenvalues EBANDS = -564.12458992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39556320 eV
energy without entropy = -90.41640607 energy(sigma->0) = -90.40251082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1810821E-02 (-0.3203686E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0369661 magnetization
Broyden mixing:
rms(total) = 0.45896E-02 rms(broyden)= 0.45888E-02
rms(prec ) = 0.67308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7968
5.1938 2.6602 2.4170 1.5329 1.0593 1.0593 1.0837 1.0837 0.9389 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2799.87734912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34986555
PAW double counting = 5738.28340186 -5676.82362320
entropy T*S EENTRO = 0.02075315
eigenvalues EBANDS = -563.64873406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39737402 eV
energy without entropy = -90.41812717 energy(sigma->0) = -90.40429174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1401214E-02 (-0.8582982E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0390253 magnetization
Broyden mixing:
rms(total) = 0.38934E-02 rms(broyden)= 0.38886E-02
rms(prec ) = 0.52707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8341
5.8877 2.8038 2.5617 1.7517 1.0287 1.0287 1.1300 1.1300 0.9804 0.9804
0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2799.76697969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33228297
PAW double counting = 5732.05740411 -5670.59362351
entropy T*S EENTRO = 0.02075580
eigenvalues EBANDS = -563.74692672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39877524 eV
energy without entropy = -90.41953104 energy(sigma->0) = -90.40569384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5207247E-03 (-0.1347724E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0386413 magnetization
Broyden mixing:
rms(total) = 0.22258E-02 rms(broyden)= 0.22255E-02
rms(prec ) = 0.28476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7746
6.0391 2.8248 2.4088 1.8660 1.0416 1.0416 1.1351 1.1351 1.0131 1.0131
0.8882 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2799.83861781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33371437
PAW double counting = 5734.40662100 -5672.94432932
entropy T*S EENTRO = 0.02077986
eigenvalues EBANDS = -563.67577587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39929596 eV
energy without entropy = -90.42007583 energy(sigma->0) = -90.40622258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2001457E-03 (-0.5549551E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0384617 magnetization
Broyden mixing:
rms(total) = 0.79201E-03 rms(broyden)= 0.79089E-03
rms(prec ) = 0.12939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
7.0458 3.4466 2.5575 2.2556 1.0645 1.0645 1.4169 1.1281 1.1281 1.0500
1.0500 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2799.81073579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33171698
PAW double counting = 5734.93674081 -5673.47428157
entropy T*S EENTRO = 0.02075531
eigenvalues EBANDS = -563.70200365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39949611 eV
energy without entropy = -90.42025141 energy(sigma->0) = -90.40641454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.2747571E-03 (-0.3823709E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0382838 magnetization
Broyden mixing:
rms(total) = 0.43214E-03 rms(broyden)= 0.43143E-03
rms(prec ) = 0.62935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9036
7.1922 3.9089 2.5956 2.2124 1.6182 1.0543 1.0543 1.0750 1.0750 1.1116
1.1116 0.9504 0.8862 0.8040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2799.81651082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33172066
PAW double counting = 5737.03075991 -5675.56852927
entropy T*S EENTRO = 0.02073747
eigenvalues EBANDS = -563.69626061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39977086 eV
energy without entropy = -90.42050833 energy(sigma->0) = -90.40668335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3979551E-04 (-0.3528022E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0382355 magnetization
Broyden mixing:
rms(total) = 0.46958E-03 rms(broyden)= 0.46951E-03
rms(prec ) = 0.61437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9321
7.4157 4.0709 2.5412 2.5412 1.7157 1.0844 1.0844 1.2248 1.2248 1.2010
1.2010 0.9811 0.9811 0.8944 0.8200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2799.81778516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33187559
PAW double counting = 5736.89979339 -5675.43762149
entropy T*S EENTRO = 0.02074804
eigenvalues EBANDS = -563.69513282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39981066 eV
energy without entropy = -90.42055870 energy(sigma->0) = -90.40672667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.5126875E-04 (-0.9288962E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0382377 magnetization
Broyden mixing:
rms(total) = 0.32898E-03 rms(broyden)= 0.32879E-03
rms(prec ) = 0.42445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9590
7.6915 4.4868 2.7649 2.7649 1.9553 1.5378 1.0677 1.0677 1.0927 1.0927
1.1276 1.1276 0.9321 0.9050 0.9050 0.8256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2799.80201975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33136574
PAW double counting = 5735.88403987 -5674.42173358
entropy T*S EENTRO = 0.02076150
eigenvalues EBANDS = -563.71058751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39986193 eV
energy without entropy = -90.42062342 energy(sigma->0) = -90.40678243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7954180E-05 (-0.2948934E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0382377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.66316060
-Hartree energ DENC = -2799.80093487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33141206
PAW double counting = 5735.78201929 -5674.31964810
entropy T*S EENTRO = 0.02075017
eigenvalues EBANDS = -563.71178023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39986988 eV
energy without entropy = -90.42062005 energy(sigma->0) = -90.40678661
--------------------------------------------------------------------------------------------------------
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 -79.7208 2 -79.7228 3 -79.6040 4 -79.6711 5 -93.1087
6 -93.1364 7 -92.9363 8 -92.8668 9 -39.6694 10 -39.6205
11 -39.6468 12 -39.6422 13 -39.5474 14 -39.5651 15 -39.8461
16 -39.8553 17 -39.8636 18 -43.8861
E-fermi : -5.8143 XC(G=0): -2.6771 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0253 2.00000
3 -23.6716 2.00000
4 -23.3412 2.00000
5 -14.1235 2.00000
6 -13.3379 2.00000
7 -12.6390 2.00000
8 -11.6259 2.00000
9 -10.5694 2.00000
10 -9.7102 2.00000
11 -9.4711 2.00000
12 -9.2582 2.00000
13 -9.0186 2.00000
14 -8.6603 2.00000
15 -8.4428 2.00000
16 -8.2163 2.00000
17 -7.9778 2.00000
18 -7.6860 2.00000
19 -7.1635 2.00000
20 -6.8365 2.00000
21 -6.7644 2.00000
22 -6.5674 2.00000
23 -6.4022 2.00026
24 -6.1573 2.03580
25 -5.9665 1.95881
26 -0.1519 0.00000
27 0.0823 0.00000
28 0.5046 0.00000
29 0.6006 0.00000
30 0.7055 0.00000
31 1.0955 0.00000
32 1.4061 0.00000
33 1.4784 0.00000
34 1.5544 0.00000
35 1.7183 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0258 2.00000
3 -23.6721 2.00000
4 -23.3418 2.00000
5 -14.1237 2.00000
6 -13.3383 2.00000
7 -12.6396 2.00000
8 -11.6262 2.00000
9 -10.5691 2.00000
10 -9.7099 2.00000
11 -9.4738 2.00000
12 -9.2584 2.00000
13 -9.0181 2.00000
14 -8.6608 2.00000
15 -8.4431 2.00000
16 -8.2155 2.00000
17 -7.9786 2.00000
18 -7.6871 2.00000
19 -7.1660 2.00000
20 -6.8379 2.00000
21 -6.7649 2.00000
22 -6.5684 2.00000
23 -6.4050 2.00024
24 -6.1504 2.03881
25 -5.9732 1.97725
26 -0.1179 0.00000
27 0.1521 0.00000
28 0.5504 0.00000
29 0.6262 0.00000
30 0.7541 0.00000
31 0.8709 0.00000
32 1.2495 0.00000
33 1.4362 0.00000
34 1.6206 0.00000
35 1.7103 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0258 2.00000
3 -23.6721 2.00000
4 -23.3417 2.00000
5 -14.1235 2.00000
6 -13.3382 2.00000
7 -12.6403 2.00000
8 -11.6265 2.00000
9 -10.5671 2.00000
10 -9.7122 2.00000
11 -9.4715 2.00000
12 -9.2593 2.00000
13 -9.0186 2.00000
14 -8.6596 2.00000
15 -8.4433 2.00000
16 -8.2187 2.00000
17 -7.9813 2.00000
18 -7.6849 2.00000
19 -7.1636 2.00000
20 -6.8387 2.00000
21 -6.7664 2.00000
22 -6.5702 2.00000
23 -6.3997 2.00028
24 -6.1585 2.03531
25 -5.9632 1.94881
26 -0.1397 0.00000
27 0.1752 0.00000
28 0.5098 0.00000
29 0.6013 0.00000
30 0.8333 0.00000
31 0.9980 0.00000
32 1.0477 0.00000
33 1.4059 0.00000
34 1.5610 0.00000
35 1.6892 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0258 2.00000
3 -23.6721 2.00000
4 -23.3417 2.00000
5 -14.1238 2.00000
6 -13.3380 2.00000
7 -12.6396 2.00000
8 -11.6265 2.00000
9 -10.5693 2.00000
10 -9.7108 2.00000
11 -9.4716 2.00000
12 -9.2599 2.00000
13 -9.0176 2.00000
14 -8.6602 2.00000
15 -8.4435 2.00000
16 -8.2172 2.00000
17 -7.9790 2.00000
18 -7.6863 2.00000
19 -7.1653 2.00000
20 -6.8359 2.00000
21 -6.7647 2.00000
22 -6.5681 2.00000
23 -6.4036 2.00025
24 -6.1585 2.03528
25 -5.9670 1.96021
26 -0.1230 0.00000
27 0.1513 0.00000
28 0.5154 0.00000
29 0.5775 0.00000
30 0.7615 0.00000
31 0.9943 0.00000
32 1.1725 0.00000
33 1.4388 0.00000
34 1.5417 0.00000
35 1.6648 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0258 2.00000
3 -23.6720 2.00000
4 -23.3417 2.00000
5 -14.1235 2.00000
6 -13.3382 2.00000
7 -12.6404 2.00000
8 -11.6263 2.00000
9 -10.5665 2.00000
10 -9.7114 2.00000
11 -9.4739 2.00000
12 -9.2591 2.00000
13 -9.0177 2.00000
14 -8.6596 2.00000
15 -8.4433 2.00000
16 -8.2177 2.00000
17 -7.9815 2.00000
18 -7.6852 2.00000
19 -7.1654 2.00000
20 -6.8392 2.00000
21 -6.7660 2.00000
22 -6.5699 2.00000
23 -6.4015 2.00027
24 -6.1509 2.03858
25 -5.9693 1.96659
26 -0.1051 0.00000
27 0.2111 0.00000
28 0.5379 0.00000
29 0.6955 0.00000
30 0.8210 0.00000
31 0.9471 0.00000
32 1.1543 0.00000
33 1.2859 0.00000
34 1.4775 0.00000
35 1.5885 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0257 2.00000
3 -23.6722 2.00000
4 -23.3416 2.00000
5 -14.1235 2.00000
6 -13.3379 2.00000
7 -12.6405 2.00000
8 -11.6267 2.00000
9 -10.5667 2.00000
10 -9.7125 2.00000
11 -9.4716 2.00000
12 -9.2606 2.00000
13 -9.0170 2.00000
14 -8.6587 2.00000
15 -8.4437 2.00000
16 -8.2192 2.00000
17 -7.9819 2.00000
18 -7.6845 2.00000
19 -7.1646 2.00000
20 -6.8371 2.00000
21 -6.7660 2.00000
22 -6.5701 2.00000
23 -6.4002 2.00028
24 -6.1591 2.03502
25 -5.9629 1.94785
26 -0.1219 0.00000
27 0.2143 0.00000
28 0.5535 0.00000
29 0.6358 0.00000
30 0.8119 0.00000
31 1.0022 0.00000
32 1.1069 0.00000
33 1.2285 0.00000
34 1.5074 0.00000
35 1.6502 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0257 2.00000
3 -23.6721 2.00000
4 -23.3417 2.00000
5 -14.1238 2.00000
6 -13.3380 2.00000
7 -12.6397 2.00000
8 -11.6263 2.00000
9 -10.5688 2.00000
10 -9.7100 2.00000
11 -9.4738 2.00000
12 -9.2596 2.00000
13 -9.0167 2.00000
14 -8.6599 2.00000
15 -8.4435 2.00000
16 -8.2162 2.00000
17 -7.9790 2.00000
18 -7.6865 2.00000
19 -7.1671 2.00000
20 -6.8365 2.00000
21 -6.7646 2.00000
22 -6.5682 2.00000
23 -6.4055 2.00024
24 -6.1506 2.03874
25 -5.9733 1.97737
26 -0.0973 0.00000
27 0.1959 0.00000
28 0.5841 0.00000
29 0.6447 0.00000
30 0.7758 0.00000
31 0.9905 0.00000
32 1.2185 0.00000
33 1.3077 0.00000
34 1.4256 0.00000
35 1.6049 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2088 2.00000
2 -24.0255 2.00000
3 -23.6717 2.00000
4 -23.3413 2.00000
5 -14.1234 2.00000
6 -13.3376 2.00000
7 -12.6403 2.00000
8 -11.6261 2.00000
9 -10.5660 2.00000
10 -9.7113 2.00000
11 -9.4736 2.00000
12 -9.2600 2.00000
13 -9.0159 2.00000
14 -8.6582 2.00000
15 -8.4432 2.00000
16 -8.2177 2.00000
17 -7.9817 2.00000
18 -7.6841 2.00000
19 -7.1659 2.00000
20 -6.8373 2.00000
21 -6.7652 2.00000
22 -6.5694 2.00000
23 -6.4017 2.00026
24 -6.1506 2.03873
25 -5.9686 1.96477
26 -0.0804 0.00000
27 0.2431 0.00000
28 0.5172 0.00000
29 0.6978 0.00000
30 0.9145 0.00000
31 1.0731 0.00000
32 1.1209 0.00000
33 1.3007 0.00000
34 1.3638 0.00000
35 1.5236 0.00000
--------------------------------------------------------------------------------------------------------
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
13.688 -16.772 -0.028 -0.017 0.001 0.036 0.021 -0.001
-16.772 20.580 0.036 0.021 -0.001 -0.046 -0.027 0.001
-0.028 0.036 -10.252 0.026 -0.048 12.665 -0.035 0.064
-0.017 0.021 0.026 -10.268 0.069 -0.035 12.685 -0.093
0.001 -0.001 -0.048 0.069 -10.339 0.064 -0.093 12.780
0.036 -0.046 12.665 -0.035 0.064 -15.564 0.047 -0.086
0.021 -0.027 -0.035 12.685 -0.093 0.047 -15.592 0.125
-0.001 0.001 0.064 -0.093 12.780 -0.086 0.125 -15.719
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.098 0.056 -0.002 0.039 0.023 -0.001
0.583 0.140 0.091 0.054 -0.003 0.017 0.011 -0.000
0.098 0.091 2.277 -0.052 0.098 0.281 -0.035 0.066
0.056 0.054 -0.052 2.316 -0.141 -0.035 0.304 -0.095
-0.002 -0.003 0.098 -0.141 2.451 0.066 -0.095 0.398
0.039 0.017 0.281 -0.035 0.066 0.039 -0.010 0.019
0.023 0.011 -0.035 0.304 -0.095 -0.010 0.046 -0.027
-0.001 -0.000 0.066 -0.095 0.398 0.019 -0.027 0.074
------------------------ 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 7.69156 828.13273 -5.16322 11.16919 -166.36102 -604.36871
Hartree 745.41492 1285.73401 768.65411 -24.67908 -95.05500 -425.80352
E(xc) -204.10335 -203.55084 -204.31619 0.17157 -0.17896 -0.34426
Local -1328.66486 -2672.62504 -1355.35586 24.71227 252.47223 1014.12949
n-local 17.09797 16.69512 16.41532 0.34307 -0.42351 -0.42650
augment 6.92594 6.73418 8.00146 -0.67281 0.44009 0.65438
Kinetic 744.59897 728.57521 761.25513 -11.35876 8.71136 16.02047
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5058018 -2.7715717 -2.9761914 -0.3145488 -0.3948104 -0.1386432
in kB -5.6169162 -4.4405494 -4.7683863 -0.5039630 -0.6325563 -0.2221310
external PRESSURE = -4.9419506 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
-----------------------------------------------------------------------------------------------
-.331E+02 0.152E+03 0.557E+02 0.334E+02 -.163E+03 -.625E+02 -.323E+00 0.116E+02 0.686E+01 0.408E-04 -.286E-03 0.561E-03
-.140E+02 -.431E+02 0.123E+03 -.184E+01 0.392E+02 -.133E+03 0.159E+02 0.389E+01 0.107E+02 0.225E-03 0.169E-03 -.168E-03
0.158E+02 0.722E+02 -.161E+03 -.560E+01 -.775E+02 0.177E+03 -.102E+02 0.523E+01 -.163E+02 0.202E-03 -.509E-03 0.813E-03
0.109E+03 -.153E+03 0.510E+02 -.141E+03 0.156E+03 -.700E+02 0.332E+02 -.306E+01 0.188E+02 -.387E-03 0.757E-03 -.670E-05
0.909E+02 0.146E+03 -.431E+00 -.936E+02 -.148E+03 0.240E+00 0.269E+01 0.272E+01 0.165E+00 -.802E-03 0.193E-03 0.149E-02
-.154E+03 0.644E+02 0.299E+02 0.158E+03 -.653E+02 -.297E+02 -.379E+01 0.902E+00 -.110E+00 0.850E-03 0.234E-03 -.557E-04
0.848E+02 -.462E+02 -.142E+03 -.864E+02 0.480E+02 0.144E+03 0.151E+01 -.195E+01 -.177E+01 0.325E-03 -.310E-03 -.420E-03
-.484E+02 -.141E+03 0.439E+02 0.487E+02 0.144E+03 -.441E+02 -.325E+00 -.313E+01 0.231E+00 -.556E-04 0.351E-03 0.752E-04
0.180E+01 0.457E+02 -.217E+02 -.136E+01 -.485E+02 0.232E+02 -.430E+00 0.280E+01 -.148E+01 -.697E-04 -.100E-03 0.140E-03
0.438E+02 0.175E+02 0.259E+02 -.463E+02 -.175E+02 -.277E+02 0.255E+01 0.415E-01 0.184E+01 -.113E-03 -.425E-04 0.106E-03
-.292E+02 0.290E+02 0.348E+02 0.305E+02 -.307E+02 -.371E+02 -.125E+01 0.176E+01 0.236E+01 0.846E-04 -.963E-04 -.723E-04
-.434E+02 0.835E+00 -.276E+02 0.454E+02 -.318E+00 0.299E+02 -.206E+01 -.522E+00 -.229E+01 0.114E-03 -.207E-05 0.114E-03
0.482E+02 0.294E+00 -.188E+02 -.513E+02 -.659E+00 0.192E+02 0.314E+01 0.377E+00 -.390E+00 -.668E-04 -.229E-04 0.816E-05
-.999E+01 -.193E+02 -.445E+02 0.114E+02 0.204E+02 0.470E+02 -.144E+01 -.106E+01 -.258E+01 0.394E-04 0.321E-04 0.338E-04
0.238E+02 -.293E+02 0.211E+02 -.265E+02 0.307E+02 -.221E+02 0.269E+01 -.138E+01 0.946E+00 -.253E-04 0.875E-04 0.910E-05
-.307E+02 -.186E+02 0.277E+02 0.330E+02 0.192E+02 -.298E+02 -.232E+01 -.587E+00 0.203E+01 0.208E-04 0.733E-04 -.514E-04
-.203E+02 -.279E+02 -.253E+02 0.211E+02 0.290E+02 0.280E+02 -.835E+00 -.109E+01 -.271E+01 -.279E-04 0.823E-04 0.863E-04
-.664E+02 -.613E+02 0.102E+02 0.729E+02 0.649E+02 -.115E+02 -.690E+01 -.377E+01 0.134E+01 -.388E-03 -.975E-04 0.107E-03
-----------------------------------------------------------------------------------------------
-.319E+02 -.127E+02 -.177E+02 0.000E+00 0.142E-13 -.480E-13 0.319E+02 0.127E+02 0.177E+02 -.338E-04 0.512E-03 0.277E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56574 2.66923 4.88243 -0.056707 -0.019824 0.017964
5.33787 4.93494 3.65585 0.051891 -0.022447 0.005974
3.10912 3.56661 6.99210 0.052658 -0.035394 -0.063492
2.55101 6.09487 6.08130 0.488931 0.408006 -0.243832
3.26080 2.40420 5.83931 -0.008035 0.070533 -0.025068
5.83593 3.49868 4.27616 0.071728 -0.036826 0.024080
2.42143 5.02811 7.32818 -0.084575 -0.169916 0.246990
5.63840 6.55315 3.56409 -0.020717 -0.068315 0.050120
3.46192 1.10344 6.52706 0.009006 -0.009641 0.025358
2.04710 2.38561 4.97245 0.021646 -0.000743 0.012797
6.42247 2.68167 3.18086 -0.015103 0.016316 0.021491
6.82060 3.75718 5.37000 -0.019155 -0.005120 -0.028294
0.95699 4.84799 7.51264 0.033661 0.013328 0.014716
3.11055 5.53717 8.55083 -0.034806 -0.030750 -0.050451
4.37999 7.20739 3.12535 -0.048826 0.086673 -0.039937
6.73912 6.83016 2.60152 0.025628 0.022159 -0.039918
6.02907 7.08316 4.91050 -0.026021 -0.012143 -0.000350
3.41276 6.54159 5.93993 -0.441206 -0.205896 0.071851
-----------------------------------------------------------------------------------
total drift: 0.005949 -0.002212 0.006341
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3998698831 eV
energy without entropy= -90.4206200524 energy(sigma->0) = -90.40678661
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.235 2.972 0.005 4.212
3 1.237 2.969 0.005 4.212
4 1.246 2.940 0.010 4.197
5 0.670 0.955 0.307 1.933
6 0.669 0.959 0.311 1.939
7 0.676 0.963 0.301 1.940
8 0.688 0.982 0.204 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
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): 160.198
User time (sec): 159.358
System time (sec): 0.840
Elapsed time (sec): 160.535
Maximum memory used (kb): 896456.
Average memory used (kb): N/A
Minor page faults: 144834
Major page faults: 0
Voluntary context switches: 4754