iterations/neb0_image08_iter127_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 02:24:17
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 0.471 0.221 0.490- 5 1.64 6 1.65
2 0.568 0.459 0.403- 6 1.64 8 1.65
3 0.325 0.350 0.679- 7 1.65 5 1.65
4 0.373 0.581 0.544- 8 1.65 7 1.65
5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.305 0.446- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.300 0.513 0.676- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.508 0.604 0.453- 16 1.48 17 1.49 2 1.65 4 1.65
9 0.329 0.098 0.661- 5 1.48
10 0.216 0.226 0.483- 5 1.49
11 0.662 0.237 0.327- 6 1.49
12 0.701 0.312 0.560- 6 1.50
13 0.154 0.541 0.665- 7 1.49
14 0.358 0.569 0.801- 7 1.49
15 0.332 0.862 0.428- 18 0.75
16 0.473 0.679 0.330- 8 1.48
17 0.609 0.677 0.536- 8 1.49
18 0.293 0.817 0.474- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470802920 0.220996930 0.489988300
0.568250560 0.459369990 0.402731750
0.325160460 0.350287740 0.678872440
0.372770360 0.580573320 0.544073360
0.331682640 0.220577110 0.576920620
0.605349910 0.305185180 0.445834860
0.299980250 0.512978610 0.675938910
0.508356560 0.603980030 0.453384870
0.328599780 0.098045860 0.660528830
0.216236540 0.226434420 0.482676060
0.662402140 0.237364050 0.326534970
0.701377670 0.311546060 0.560243400
0.154408440 0.540902320 0.664646500
0.357635060 0.568928410 0.801053860
0.332044050 0.862343590 0.427842250
0.472662550 0.678927350 0.330450790
0.609063370 0.677468430 0.535816610
0.293302900 0.816608560 0.473519560
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)
0.47080292 0.22099693 0.48998830
0.56825056 0.45936999 0.40273175
0.32516046 0.35028774 0.67887244
0.37277036 0.58057332 0.54407336
0.33168264 0.22057711 0.57692062
0.60534991 0.30518518 0.44583486
0.29998025 0.51297861 0.67593891
0.50835656 0.60398003 0.45338487
0.32859978 0.09804586 0.66052883
0.21623654 0.22643442 0.48267606
0.66240214 0.23736405 0.32653497
0.70137767 0.31154606 0.56024340
0.15440844 0.54090232 0.66464650
0.35763506 0.56892841 0.80105386
0.33204405 0.86234359 0.42784225
0.47266255 0.67892735 0.33045079
0.60906337 0.67746843 0.53581661
0.29330290 0.81660856 0.47351956
position of ions in cartesian coordinates (Angst):
4.70802920 2.20996930 4.89988300
5.68250560 4.59369990 4.02731750
3.25160460 3.50287740 6.78872440
3.72770360 5.80573320 5.44073360
3.31682640 2.20577110 5.76920620
6.05349910 3.05185180 4.45834860
2.99980250 5.12978610 6.75938910
5.08356560 6.03980030 4.53384870
3.28599780 0.98045860 6.60528830
2.16236540 2.26434420 4.82676060
6.62402140 2.37364050 3.26534970
7.01377670 3.11546060 5.60243400
1.54408440 5.40902320 6.64646500
3.57635060 5.68928410 8.01053860
3.32044050 8.62343590 4.27842250
4.72662550 6.78927350 3.30450790
6.09063370 6.77468430 5.35816610
2.93302900 8.16608560 4.73519560
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4070 (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) : 0.3744331E+03 (-0.1427560E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -2870.98111727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08502976
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00637326
eigenvalues EBANDS = -266.09454929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.43311285 eV
energy without entropy = 374.42673959 energy(sigma->0) = 374.43098843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3712626E+03 (-0.3584549E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -2870.98111727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08502976
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00462706
eigenvalues EBANDS = -637.35544353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17047241 eV
energy without entropy = 3.16584535 energy(sigma->0) = 3.16893006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9990867E+02 (-0.9956874E+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 = 1078.69255840
-Hartree energ DENC = -2870.98111727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08502976
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01506197
eigenvalues EBANDS = -737.27454826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73819741 eV
energy without entropy = -96.75325938 energy(sigma->0) = -96.74321807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4402971E+01 (-0.4392439E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -2870.98111727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08502976
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01927605
eigenvalues EBANDS = -741.68173314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14116821 eV
energy without entropy = -101.16044426 energy(sigma->0) = -101.14759356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8759042E-01 (-0.8755591E-01)
number of electron 50.0000171 magnetization
augmentation part 2.6963254 magnetization
Broyden mixing:
rms(total) = 0.22606E+01 rms(broyden)= 0.22598E+01
rms(prec ) = 0.27638E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -2870.98111727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08502976
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01889925
eigenvalues EBANDS = -741.76894676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22875863 eV
energy without entropy = -101.24765788 energy(sigma->0) = -101.23505838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8611600E+01 (-0.3083629E+01)
number of electron 50.0000144 magnetization
augmentation part 2.1270563 magnetization
Broyden mixing:
rms(total) = 0.11836E+01 rms(broyden)= 0.11833E+01
rms(prec ) = 0.13159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
1.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -2972.63055865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89088027
PAW double counting = 3144.96069783 -3083.34139634
entropy T*S EENTRO = 0.01936076
eigenvalues EBANDS = -636.84385166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61715819 eV
energy without entropy = -92.63651896 energy(sigma->0) = -92.62361178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8571022E+00 (-0.1699899E+00)
number of electron 50.0000142 magnetization
augmentation part 2.0412995 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00
rms(prec ) = 0.58380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1162 1.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -2998.81105561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04589020
PAW double counting = 4839.73912015 -4778.23939265
entropy T*S EENTRO = 0.01661719
eigenvalues EBANDS = -611.83894490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76005602 eV
energy without entropy = -91.77667321 energy(sigma->0) = -91.76559509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768083E+00 (-0.5564197E-01)
number of electron 50.0000143 magnetization
augmentation part 2.0609039 magnetization
Broyden mixing:
rms(total) = 0.16216E+00 rms(broyden)= 0.16215E+00
rms(prec ) = 0.22157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.1910 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3014.41545109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34242683
PAW double counting = 5599.61933844 -5538.12796043
entropy T*S EENTRO = 0.01481022
eigenvalues EBANDS = -597.14412126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38324770 eV
energy without entropy = -91.39805791 energy(sigma->0) = -91.38818444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8215535E-01 (-0.1301618E-01)
number of electron 50.0000143 magnetization
augmentation part 2.0627272 magnetization
Broyden mixing:
rms(total) = 0.42371E-01 rms(broyden)= 0.42351E-01
rms(prec ) = 0.85625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
2.4570 1.0953 1.0953 1.7091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3030.20265361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34227834
PAW double counting = 5897.05010368 -5835.61224231
entropy T*S EENTRO = 0.01469599
eigenvalues EBANDS = -582.22098403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30109234 eV
energy without entropy = -91.31578834 energy(sigma->0) = -91.30599101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8933167E-02 (-0.4533570E-02)
number of electron 50.0000143 magnetization
augmentation part 2.0522097 magnetization
Broyden mixing:
rms(total) = 0.30250E-01 rms(broyden)= 0.30238E-01
rms(prec ) = 0.53040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6621
2.5143 2.5143 0.9556 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3040.25057870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73839162
PAW double counting = 5910.56937613 -5849.14664290
entropy T*S EENTRO = 0.01508627
eigenvalues EBANDS = -572.54550119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29215918 eV
energy without entropy = -91.30724544 energy(sigma->0) = -91.29718793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4883532E-02 (-0.1388341E-02)
number of electron 50.0000143 magnetization
augmentation part 2.0598341 magnetization
Broyden mixing:
rms(total) = 0.15841E-01 rms(broyden)= 0.15833E-01
rms(prec ) = 0.30372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
2.7852 1.9712 1.9712 0.9516 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3041.46055290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63508876
PAW double counting = 5821.90299810 -5760.43176495
entropy T*S EENTRO = 0.01503035
eigenvalues EBANDS = -571.28555167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29704271 eV
energy without entropy = -91.31207306 energy(sigma->0) = -91.30205283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2809075E-02 (-0.2857128E-03)
number of electron 50.0000143 magnetization
augmentation part 2.0597701 magnetization
Broyden mixing:
rms(total) = 0.10744E-01 rms(broyden)= 0.10743E-01
rms(prec ) = 0.19140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7804
3.6202 2.5279 2.0587 1.1449 1.1449 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3044.36379964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74064995
PAW double counting = 5847.01467606 -5785.54272280
entropy T*S EENTRO = 0.01496902
eigenvalues EBANDS = -568.49133396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29985178 eV
energy without entropy = -91.31482081 energy(sigma->0) = -91.30484146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3456722E-02 (-0.1489837E-03)
number of electron 50.0000143 magnetization
augmentation part 2.0575678 magnetization
Broyden mixing:
rms(total) = 0.47831E-02 rms(broyden)= 0.47800E-02
rms(prec ) = 0.92850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7940
3.9586 2.4718 2.1213 0.9363 1.2687 1.1971 1.1993 1.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3045.99923577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75737904
PAW double counting = 5845.75072268 -5784.27881911
entropy T*S EENTRO = 0.01501596
eigenvalues EBANDS = -566.87608089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30330851 eV
energy without entropy = -91.31832446 energy(sigma->0) = -91.30831383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3500524E-02 (-0.8705523E-04)
number of electron 50.0000143 magnetization
augmentation part 2.0576361 magnetization
Broyden mixing:
rms(total) = 0.39687E-02 rms(broyden)= 0.39664E-02
rms(prec ) = 0.63067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
5.3640 2.6307 2.3741 1.5316 0.9033 1.0586 1.0586 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3046.50655042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75705327
PAW double counting = 5849.71216901 -5788.24078224
entropy T*S EENTRO = 0.01509104
eigenvalues EBANDS = -566.37149928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30680903 eV
energy without entropy = -91.32190007 energy(sigma->0) = -91.31183938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1270554E-02 (-0.2791208E-04)
number of electron 50.0000143 magnetization
augmentation part 2.0565956 magnetization
Broyden mixing:
rms(total) = 0.39167E-02 rms(broyden)= 0.39157E-02
rms(prec ) = 0.53984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8810
5.8084 2.7152 2.2543 1.8563 1.1144 1.1144 0.9335 0.9335 1.0399 1.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3046.85855204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76959542
PAW double counting = 5855.36689446 -5793.89878311
entropy T*S EENTRO = 0.01507288
eigenvalues EBANDS = -566.03001678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30807958 eV
energy without entropy = -91.32315246 energy(sigma->0) = -91.31310388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1049064E-02 (-0.2813198E-04)
number of electron 50.0000143 magnetization
augmentation part 2.0572272 magnetization
Broyden mixing:
rms(total) = 0.16346E-02 rms(broyden)= 0.16322E-02
rms(prec ) = 0.26354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9839
6.8150 3.1376 2.5375 1.9288 1.1658 1.1658 1.2058 0.9846 0.9433 0.9692
0.9692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3046.74123560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75843156
PAW double counting = 5849.56533078 -5788.09501335
entropy T*S EENTRO = 0.01503311
eigenvalues EBANDS = -566.13938473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30912865 eV
energy without entropy = -91.32416176 energy(sigma->0) = -91.31413968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6819528E-03 (-0.8242599E-05)
number of electron 50.0000143 magnetization
augmentation part 2.0576124 magnetization
Broyden mixing:
rms(total) = 0.14629E-02 rms(broyden)= 0.14625E-02
rms(prec ) = 0.19389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
6.9543 3.2891 2.5278 2.0907 1.6237 1.1408 1.1408 0.9588 0.9588 0.9176
0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3046.69150546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75448120
PAW double counting = 5848.75556863 -5787.28461028
entropy T*S EENTRO = 0.01503513
eigenvalues EBANDS = -566.18648941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30981060 eV
energy without entropy = -91.32484573 energy(sigma->0) = -91.31482231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2614975E-03 (-0.4115742E-05)
number of electron 50.0000143 magnetization
augmentation part 2.0577226 magnetization
Broyden mixing:
rms(total) = 0.11004E-02 rms(broyden)= 0.11000E-02
rms(prec ) = 0.13848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0168
7.1854 3.9205 2.5110 2.5110 1.7654 1.1686 1.1686 1.0845 1.0845 0.9300
0.9300 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3046.64428766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75175987
PAW double counting = 5847.69542972 -5786.22401931
entropy T*S EENTRO = 0.01504660
eigenvalues EBANDS = -566.23171092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31007210 eV
energy without entropy = -91.32511870 energy(sigma->0) = -91.31508763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1204040E-03 (-0.1958414E-05)
number of electron 50.0000143 magnetization
augmentation part 2.0574984 magnetization
Broyden mixing:
rms(total) = 0.56569E-03 rms(broyden)= 0.56540E-03
rms(prec ) = 0.71932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0251
7.6458 4.3586 2.7015 2.4160 1.8392 0.9886 0.9886 1.1917 1.1917 1.1026
1.1026 0.9884 0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3046.66178060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75304418
PAW double counting = 5848.60786505 -5787.13698812
entropy T*S EENTRO = 0.01505219
eigenvalues EBANDS = -566.21509480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31019250 eV
energy without entropy = -91.32524469 energy(sigma->0) = -91.31520990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3200383E-04 (-0.6848237E-06)
number of electron 50.0000143 magnetization
augmentation part 2.0573573 magnetization
Broyden mixing:
rms(total) = 0.32959E-03 rms(broyden)= 0.32938E-03
rms(prec ) = 0.43198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0111
7.6625 4.5154 2.5745 2.3508 2.1441 1.0220 1.0220 1.3135 1.3135 1.2040
1.2040 1.0291 0.9416 0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3046.67448544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75401958
PAW double counting = 5849.25330224 -5787.78262026
entropy T*S EENTRO = 0.01504935
eigenvalues EBANDS = -566.20319958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31022451 eV
energy without entropy = -91.32527386 energy(sigma->0) = -91.31524096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2251441E-04 (-0.5465958E-06)
number of electron 50.0000143 magnetization
augmentation part 2.0573849 magnetization
Broyden mixing:
rms(total) = 0.19272E-03 rms(broyden)= 0.19242E-03
rms(prec ) = 0.25301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0278
7.8797 4.8080 2.7510 2.7510 2.0908 1.8046 1.0150 1.0150 1.2245 1.2245
1.1320 1.1320 0.9341 0.9341 0.8739 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3046.66567594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75373833
PAW double counting = 5848.96715504 -5787.49635331
entropy T*S EENTRO = 0.01504317
eigenvalues EBANDS = -566.21186390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31024702 eV
energy without entropy = -91.32529019 energy(sigma->0) = -91.31526141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7365542E-05 (-0.2117768E-06)
number of electron 50.0000143 magnetization
augmentation part 2.0573849 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.69255840
-Hartree energ DENC = -3046.66423566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75360618
PAW double counting = 5848.87887543 -5787.40805739
entropy T*S EENTRO = 0.01504382
eigenvalues EBANDS = -566.21319636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31025439 eV
energy without entropy = -91.32529821 energy(sigma->0) = -91.31526899
--------------------------------------------------------------------------------------------------------
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 -79.7123 2 -79.6901 3 -79.7130 4 -79.7278 5 -93.1414
6 -93.1543 7 -93.1857 8 -93.1565 9 -39.6857 10 -39.6547
11 -39.6905 12 -39.6483 13 -39.7158 14 -39.7328 15 -40.3552
16 -39.6622 17 -39.6846 18 -40.3770
E-fermi : -5.7389 XC(G=0): -2.5950 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.574 0.050 0.027 -0.004 -0.064 -0.034 0.005
-0.040 0.050 -10.252 0.012 -0.038 12.665 -0.016 0.051
-0.021 0.027 0.012 -10.255 0.062 -0.016 12.669 -0.082
0.003 -0.004 -0.038 0.062 -10.353 0.051 -0.082 12.800
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0.027 -0.034 -0.016 12.669 -0.082 0.021 -15.570 0.111
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total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.137 0.073 -0.013 0.056 0.029 -0.005
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0.137 0.129 2.261 -0.027 0.074 0.277 -0.017 0.052
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-0.013 -0.010 0.074 -0.121 2.466 0.052 -0.084 0.416
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-0.005 -0.002 0.052 -0.084 0.416 0.015 -0.024 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 114.47902 1215.11378 -250.90237 -43.76656 -47.97495 -728.84251
Hartree 814.82908 1670.45294 561.38579 -40.13356 -33.36527 -472.39071
E(xc) -204.46690 -203.92362 -204.69235 0.02681 -0.10570 -0.67335
Local -1507.73901 -3445.26164 -898.25121 86.17529 77.83433 1175.83944
n-local 14.68832 14.51957 15.17125 -0.21038 0.54080 0.98314
augment 7.61478 6.94754 7.87735 -0.03657 0.03333 0.77248
Kinetic 749.79910 731.86532 758.17665 -2.73402 2.98707 24.41600
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2625604 -2.7530546 -3.7018413 -0.6789765 -0.0503883 0.1044851
in kB -5.2272003 -4.4108817 -5.9310063 -1.0878407 -0.0807311 0.1674037
external PRESSURE = -5.1896961 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.186E+03 0.650E+02 0.353E+02 -.202E+03 -.737E+02 -.117E+01 0.163E+02 0.870E+01 0.191E-03 0.192E-03 0.201E-03
-.129E+03 -.454E+02 0.163E+03 0.133E+03 0.473E+02 -.182E+03 -.416E+01 -.191E+01 0.188E+02 0.222E-03 0.201E-03 -.399E-03
0.751E+02 0.647E+02 -.194E+03 -.714E+02 -.715E+02 0.215E+03 -.368E+01 0.677E+01 -.203E+02 -.207E-03 0.702E-04 0.565E-03
0.911E+02 -.150E+03 0.122E+02 -.104E+03 0.158E+03 -.201E+02 0.124E+02 -.846E+01 0.808E+01 0.102E-03 0.249E-03 0.189E-03
0.117E+03 0.139E+03 -.107E+02 -.120E+03 -.142E+03 0.105E+02 0.255E+01 0.226E+01 0.275E+00 -.117E-02 0.278E-03 0.108E-02
-.167E+03 0.805E+02 0.365E+02 0.170E+03 -.813E+02 -.365E+02 -.339E+01 0.784E+00 -.401E-02 0.953E-03 0.125E-02 -.524E-03
0.105E+03 -.898E+02 -.134E+03 -.107E+03 0.913E+02 0.136E+03 0.195E+01 -.140E+01 -.258E+01 0.101E-03 -.314E-03 0.131E-03
-.756E+02 -.155E+03 0.564E+02 0.771E+02 0.158E+03 -.575E+02 -.160E+01 -.299E+01 0.103E+01 0.150E-03 -.427E-03 -.172E-03
0.108E+02 0.420E+02 -.281E+02 -.109E+02 -.447E+02 0.299E+02 0.664E-01 0.266E+01 -.182E+01 -.674E-04 -.399E-04 0.716E-04
0.456E+02 0.141E+02 0.276E+02 -.480E+02 -.140E+02 -.296E+02 0.244E+01 -.113E+00 0.199E+01 -.838E-04 -.459E-07 0.441E-04
-.302E+02 0.257E+02 0.390E+02 0.315E+02 -.271E+02 -.415E+02 -.122E+01 0.146E+01 0.259E+01 0.601E-04 0.338E-04 -.674E-04
-.450E+02 0.786E+01 -.294E+02 0.469E+02 -.780E+01 0.317E+02 -.201E+01 -.146E+00 -.238E+01 0.616E-04 0.617E-04 0.162E-04
0.509E+02 -.159E+02 -.990E+01 -.541E+02 0.165E+02 0.965E+01 0.313E+01 -.597E+00 0.242E+00 0.131E-04 -.170E-04 0.571E-04
-.642E+01 -.236E+02 -.487E+02 0.767E+01 0.248E+02 0.513E+02 -.123E+01 -.120E+01 -.269E+01 -.272E-05 -.345E-05 0.150E-04
-.488E+00 -.212E+02 0.217E+02 0.296E+01 0.243E+02 -.247E+02 -.257E+01 -.304E+01 0.305E+01 0.630E-07 -.282E-04 0.495E-04
0.247E+01 -.315E+02 0.435E+02 -.327E+01 0.331E+02 -.461E+02 0.775E+00 -.162E+01 0.269E+01 0.367E-04 -.738E-05 -.145E-04
-.383E+02 -.336E+02 -.186E+02 0.404E+02 0.350E+02 0.203E+02 -.210E+01 -.156E+01 -.172E+01 -.393E-04 -.203E-04 -.164E-04
0.250E+02 -.483E+01 -.505E+01 -.276E+02 0.188E+01 0.803E+01 0.260E+01 0.307E+01 -.304E+01 0.537E-04 0.347E-04 0.579E-05
-----------------------------------------------------------------------------------------------
-.280E+01 -.103E+02 -.130E+02 -.853E-13 0.444E-15 -.711E-14 0.279E+01 0.103E+02 0.130E+02 0.373E-03 0.151E-02 0.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70803 2.20997 4.89988 0.152654 0.072581 -0.035151
5.68251 4.59370 4.02732 0.020721 0.035406 0.049435
3.25160 3.50288 6.78872 0.016444 -0.012361 -0.049608
3.72770 5.80573 5.44073 -0.030986 -0.067804 0.130643
3.31683 2.20577 5.76921 -0.078331 0.024939 0.082397
6.05350 3.05185 4.45835 -0.018999 -0.036657 0.010278
2.99980 5.12979 6.75939 0.084504 0.051815 -0.168879
5.08357 6.03980 4.53385 -0.054766 -0.061762 -0.021263
3.28600 0.98046 6.60529 0.010389 -0.007867 0.008265
2.16237 2.26434 4.82676 0.035812 -0.010804 -0.006428
6.62402 2.37364 3.26535 0.006301 0.013687 0.056326
7.01378 3.11546 5.60243 -0.053102 -0.089051 -0.041178
1.54408 5.40902 6.64647 -0.006223 0.013142 -0.011855
3.57635 5.68928 8.01054 0.021102 0.002017 -0.011440
3.32044 8.62344 4.27842 -0.097188 0.034792 0.056340
4.72663 6.78927 3.30451 -0.016907 -0.002295 0.045041
6.09063 6.77468 5.35817 -0.010229 -0.087913 -0.036558
2.93303 8.16609 4.73520 0.018804 0.128133 -0.056365
-----------------------------------------------------------------------------------
total drift: -0.010909 -0.000493 -0.002242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3102543861 eV
energy without entropy= -91.3252982071 energy(sigma->0) = -91.31526899
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.237 2.973 0.005 4.214
3 1.238 2.966 0.005 4.210
4 1.235 2.972 0.005 4.212
5 0.673 0.956 0.304 1.932
6 0.671 0.953 0.304 1.928
7 0.673 0.953 0.302 1.927
8 0.672 0.952 0.303 1.927
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 0.151 0.001 0.000 0.152
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 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.71 1.23 26.10
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.960
User time (sec): 157.140
System time (sec): 0.820
Elapsed time (sec): 158.151
Maximum memory used (kb): 889400.
Average memory used (kb): N/A
Minor page faults: 156950
Major page faults: 0
Voluntary context switches: 2257