iterations/neb0_image01_iter253_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 08:18:54
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 0.463 0.260 0.480- 6 1.64 5 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.370 0.683- 5 1.64 7 1.65
4 0.272 0.633 0.623- 18 0.97 7 1.65
5 0.327 0.249 0.572- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.332 0.120 0.644- 5 1.49
10 0.209 0.258 0.482- 5 1.49
11 0.663 0.251 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.747- 7 1.48
14 0.321 0.547 0.861- 7 1.49
15 0.407 0.681 0.306- 8 1.49
16 0.650 0.706 0.281- 8 1.49
17 0.553 0.687 0.501- 8 1.50
18 0.359 0.676 0.616- 4 0.97
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)
0.462611650 0.259693590 0.479742890
0.554933390 0.477881770 0.349530990
0.321652190 0.369701990 0.683028270
0.271703940 0.632858890 0.622576920
0.327308680 0.249184530 0.571565170
0.595603430 0.338665270 0.426139720
0.253876630 0.511228700 0.732926260
0.540305500 0.641488490 0.358665020
0.331903650 0.119687180 0.644193060
0.208504530 0.258320310 0.482286690
0.662766520 0.251377640 0.326851470
0.682728240 0.371747640 0.542316640
0.107075640 0.494179210 0.747012160
0.321139210 0.546967710 0.860828250
0.406986300 0.681108680 0.305928450
0.649713630 0.705930740 0.280626620
0.552530440 0.686931890 0.501199350
0.358742320 0.675563490 0.615639950
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)
0.46261165 0.25969359 0.47974289
0.55493339 0.47788177 0.34953099
0.32165219 0.36970199 0.68302827
0.27170394 0.63285889 0.62257692
0.32730868 0.24918453 0.57156517
0.59560343 0.33866527 0.42613972
0.25387663 0.51122870 0.73292626
0.54030550 0.64148849 0.35866502
0.33190365 0.11968718 0.64419306
0.20850453 0.25832031 0.48228669
0.66276652 0.25137764 0.32685147
0.68272824 0.37174764 0.54231664
0.10707564 0.49417921 0.74701216
0.32113921 0.54696771 0.86082825
0.40698630 0.68110868 0.30592845
0.64971363 0.70593074 0.28062662
0.55253044 0.68693189 0.50119935
0.35874232 0.67556349 0.61563995
position of ions in cartesian coordinates (Angst):
4.62611650 2.59693590 4.79742890
5.54933390 4.77881770 3.49530990
3.21652190 3.69701990 6.83028270
2.71703940 6.32858890 6.22576920
3.27308680 2.49184530 5.71565170
5.95603430 3.38665270 4.26139720
2.53876630 5.11228700 7.32926260
5.40305500 6.41488490 3.58665020
3.31903650 1.19687180 6.44193060
2.08504530 2.58320310 4.82286690
6.62766520 2.51377640 3.26851470
6.82728240 3.71747640 5.42316640
1.07075640 4.94179210 7.47012160
3.21139210 5.46967710 8.60828250
4.06986300 6.81108680 3.05928450
6.49713630 7.05930740 2.80626620
5.52530440 6.86931890 5.01199350
3.58742320 6.75563490 6.15639950
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3628654E+03 (-0.1433175E+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 = 837.53315688
-Hartree energ DENC = -2631.76289696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86123758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00972571
eigenvalues EBANDS = -275.50066116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.86538005 eV
energy without entropy = 362.85565434 energy(sigma->0) = 362.86213815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3597096E+03 (-0.3460394E+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 = 837.53315688
-Hartree energ DENC = -2631.76289696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86123758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00159052
eigenvalues EBANDS = -635.20207682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15582920 eV
energy without entropy = 3.15423868 energy(sigma->0) = 3.15529902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9874245E+02 (-0.9839315E+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 = 837.53315688
-Hartree energ DENC = -2631.76289696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86123758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02183924
eigenvalues EBANDS = -733.96477107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58661634 eV
energy without entropy = -95.60845558 energy(sigma->0) = -95.59389609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4661980E+01 (-0.4649671E+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 = 837.53315688
-Hartree energ DENC = -2631.76289696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86123758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03111702
eigenvalues EBANDS = -738.63602929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24859677 eV
energy without entropy = -100.27971380 energy(sigma->0) = -100.25896911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9112971E-01 (-0.9109246E-01)
number of electron 50.0000115 magnetization
augmentation part 2.6718682 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22230E+01
rms(prec ) = 0.27342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2631.76289696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86123758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03069734
eigenvalues EBANDS = -738.72673932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33972649 eV
energy without entropy = -100.37042383 energy(sigma->0) = -100.34995893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8636347E+01 (-0.3097187E+01)
number of electron 50.0000097 magnetization
augmentation part 2.1088431 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2734.86900979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63579985
PAW double counting = 3108.28958957 -3046.70527847
entropy T*S EENTRO = 0.02167998
eigenvalues EBANDS = -632.24446870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70337949 eV
energy without entropy = -91.72505947 energy(sigma->0) = -91.71060615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8099574E+00 (-0.1831466E+00)
number of electron 50.0000095 magnetization
augmentation part 2.0217898 magnetization
Broyden mixing:
rms(total) = 0.48445E+00 rms(broyden)= 0.48438E+00
rms(prec ) = 0.58995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1408 1.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2761.03201589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72731407
PAW double counting = 4738.40032492 -4676.92632425
entropy T*S EENTRO = 0.01991379
eigenvalues EBANDS = -607.25094281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89342209 eV
energy without entropy = -90.91333588 energy(sigma->0) = -90.90006002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3784346E+00 (-0.5537538E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0450499 magnetization
Broyden mixing:
rms(total) = 0.16812E+00 rms(broyden)= 0.16810E+00
rms(prec ) = 0.22772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2060 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2775.90847521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96493751
PAW double counting = 5454.29182530 -5392.81906135
entropy T*S EENTRO = 0.01890422
eigenvalues EBANDS = -593.23142609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51498753 eV
energy without entropy = -90.53389176 energy(sigma->0) = -90.52128894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8376258E-01 (-0.1349645E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0483005 magnetization
Broyden mixing:
rms(total) = 0.42476E-01 rms(broyden)= 0.42453E-01
rms(prec ) = 0.83865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
2.3873 1.1081 1.1081 1.5253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2791.83534999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99850694
PAW double counting = 5766.23854985 -5704.82153509
entropy T*S EENTRO = 0.01837684
eigenvalues EBANDS = -578.19808159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43122495 eV
energy without entropy = -90.44960180 energy(sigma->0) = -90.43735057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4738913E-02 (-0.4648487E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0371638 magnetization
Broyden mixing:
rms(total) = 0.31921E-01 rms(broyden)= 0.31907E-01
rms(prec ) = 0.53552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
2.2896 2.2896 0.9131 1.1198 1.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2800.61495018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37222334
PAW double counting = 5803.95515639 -5742.55235447
entropy T*S EENTRO = 0.01810375
eigenvalues EBANDS = -569.77297294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42648604 eV
energy without entropy = -90.44458979 energy(sigma->0) = -90.43252062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3875181E-02 (-0.6765764E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0397173 magnetization
Broyden mixing:
rms(total) = 0.13326E-01 rms(broyden)= 0.13324E-01
rms(prec ) = 0.31601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.6761 1.9515 1.0284 1.1781 1.2343 1.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2801.38481440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31315008
PAW double counting = 5749.92693954 -5688.49050733
entropy T*S EENTRO = 0.01778851
eigenvalues EBANDS = -568.98122571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43036122 eV
energy without entropy = -90.44814973 energy(sigma->0) = -90.43629073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3633460E-02 (-0.7282845E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0445007 magnetization
Broyden mixing:
rms(total) = 0.13503E-01 rms(broyden)= 0.13492E-01
rms(prec ) = 0.23364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
2.6070 2.6070 0.9545 1.1234 1.1234 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2803.73752506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38190754
PAW double counting = 5748.13822552 -5686.68868325
entropy T*S EENTRO = 0.01739761
eigenvalues EBANDS = -566.71362512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43399468 eV
energy without entropy = -90.45139229 energy(sigma->0) = -90.43979389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2496592E-02 (-0.1769599E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0425707 magnetization
Broyden mixing:
rms(total) = 0.74519E-02 rms(broyden)= 0.74502E-02
rms(prec ) = 0.14498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
3.2925 2.5900 1.9779 0.9248 1.0865 1.0865 1.0885 1.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2804.65756307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37496315
PAW double counting = 5731.63903121 -5670.18877715
entropy T*S EENTRO = 0.01743079
eigenvalues EBANDS = -565.78988428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43649127 eV
energy without entropy = -90.45392206 energy(sigma->0) = -90.44230154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3046749E-02 (-0.1318875E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0413385 magnetization
Broyden mixing:
rms(total) = 0.62115E-02 rms(broyden)= 0.62085E-02
rms(prec ) = 0.95068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
4.3850 2.4162 2.4162 1.1416 1.1416 1.0548 0.8954 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2806.04310454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40749413
PAW double counting = 5740.03584718 -5678.58591838
entropy T*S EENTRO = 0.01730863
eigenvalues EBANDS = -564.43947312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43953802 eV
energy without entropy = -90.45684665 energy(sigma->0) = -90.44530757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1893304E-02 (-0.3624534E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0402592 magnetization
Broyden mixing:
rms(total) = 0.50025E-02 rms(broyden)= 0.50014E-02
rms(prec ) = 0.72205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7665
5.1066 2.6195 2.3978 1.0687 1.0687 1.4112 1.0742 1.0742 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2806.59392160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42404152
PAW double counting = 5745.49772776 -5684.05093273
entropy T*S EENTRO = 0.01720494
eigenvalues EBANDS = -563.90385929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44143133 eV
energy without entropy = -90.45863626 energy(sigma->0) = -90.44716631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1453482E-02 (-0.9037914E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0424000 magnetization
Broyden mixing:
rms(total) = 0.35189E-02 rms(broyden)= 0.35139E-02
rms(prec ) = 0.49027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
6.0978 2.9877 2.5577 1.8596 1.0178 1.0178 1.1284 1.1284 1.0301 0.9412
0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2806.49445790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40745484
PAW double counting = 5739.37638667 -5677.92480543
entropy T*S EENTRO = 0.01715232
eigenvalues EBANDS = -563.99292338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44288481 eV
energy without entropy = -90.46003713 energy(sigma->0) = -90.44860225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7375280E-03 (-0.1242609E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0424218 magnetization
Broyden mixing:
rms(total) = 0.29522E-02 rms(broyden)= 0.29520E-02
rms(prec ) = 0.37090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8887
6.5495 3.1296 2.4702 2.2310 1.0407 1.0407 1.1442 1.1442 1.0674 0.9748
0.9748 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2806.53761560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40591430
PAW double counting = 5740.73309497 -5679.28173792
entropy T*S EENTRO = 0.01717944
eigenvalues EBANDS = -563.94876561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44362234 eV
energy without entropy = -90.46080178 energy(sigma->0) = -90.44934882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3005962E-03 (-0.1222200E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0421033 magnetization
Broyden mixing:
rms(total) = 0.99692E-03 rms(broyden)= 0.99480E-03
rms(prec ) = 0.13268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9480
6.9914 3.5782 2.4627 2.4627 1.6979 1.0557 1.0557 1.1445 1.1445 0.9846
0.9846 0.8807 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2806.50703191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40352685
PAW double counting = 5741.79965855 -5680.34801426
entropy T*S EENTRO = 0.01718367
eigenvalues EBANDS = -563.97755392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44392293 eV
energy without entropy = -90.46110661 energy(sigma->0) = -90.44965083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1405979E-03 (-0.3575345E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0416566 magnetization
Broyden mixing:
rms(total) = 0.78483E-03 rms(broyden)= 0.78418E-03
rms(prec ) = 0.96377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9501
7.2268 4.0604 2.7060 2.1786 1.9669 1.0447 1.0447 1.1387 1.1387 1.0839
1.0839 0.9683 0.8381 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2806.54350723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40637732
PAW double counting = 5743.92811468 -5682.47727872
entropy T*S EENTRO = 0.01717460
eigenvalues EBANDS = -563.94325226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44406353 eV
energy without entropy = -90.46123814 energy(sigma->0) = -90.44978840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3546744E-04 (-0.4761138E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0415882 magnetization
Broyden mixing:
rms(total) = 0.89499E-03 rms(broyden)= 0.89491E-03
rms(prec ) = 0.10985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9934
7.6696 4.2495 2.4720 2.3637 2.3637 1.6393 1.0635 1.0635 1.1360 1.1360
1.0648 1.0648 0.9104 0.8522 0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2806.55052821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40699105
PAW double counting = 5743.87115174 -5682.42053833
entropy T*S EENTRO = 0.01718442
eigenvalues EBANDS = -563.93666776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44409900 eV
energy without entropy = -90.46128342 energy(sigma->0) = -90.44982714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3245909E-04 (-0.7337357E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0416406 magnetization
Broyden mixing:
rms(total) = 0.43063E-03 rms(broyden)= 0.43052E-03
rms(prec ) = 0.55016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9484
7.7023 4.4437 2.8052 2.8052 2.1419 1.6279 1.0556 1.0556 1.0713 1.0713
1.0756 1.0756 0.9170 0.8067 0.8067 0.7135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2806.52850964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40596775
PAW double counting = 5742.31670441 -5680.86600206
entropy T*S EENTRO = 0.01718253
eigenvalues EBANDS = -563.95778253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44413146 eV
energy without entropy = -90.46131399 energy(sigma->0) = -90.44985897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5985259E-05 (-0.6919341E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0416406 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.53315688
-Hartree energ DENC = -2806.52000990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40548354
PAW double counting = 5742.11418569 -5680.66331467
entropy T*S EENTRO = 0.01717556
eigenvalues EBANDS = -563.96596574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44413744 eV
energy without entropy = -90.46131300 energy(sigma->0) = -90.44986263
--------------------------------------------------------------------------------------------------------
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 -79.7125 2 -79.7193 3 -79.6491 4 -79.6145 5 -93.1123
6 -93.1162 7 -92.9557 8 -92.8767 9 -39.6530 10 -39.6399
11 -39.6698 12 -39.6494 13 -39.6162 14 -39.5926 15 -39.8050
16 -39.8023 17 -39.9285 18 -43.8926
E-fermi : -5.8226 XC(G=0): -2.6581 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2062 2.00000
2 -24.0226 2.00000
3 -23.6804 2.00000
4 -23.3565 2.00000
5 -14.1264 2.00000
6 -13.3797 2.00000
7 -12.6455 2.00000
8 -11.6038 2.00000
9 -10.5975 2.00000
10 -9.7265 2.00000
11 -9.4696 2.00000
12 -9.2653 2.00000
13 -9.0546 2.00000
14 -8.6193 2.00000
15 -8.4607 2.00000
16 -8.2201 2.00000
17 -7.9257 2.00000
18 -7.7459 2.00000
19 -7.1564 2.00000
20 -6.8687 2.00000
21 -6.7253 2.00000
22 -6.5607 2.00000
23 -6.3532 2.00114
24 -6.2171 2.01746
25 -5.9831 1.98127
26 -0.0229 0.00000
27 0.0399 0.00000
28 0.5465 0.00000
29 0.6713 0.00000
30 0.7140 0.00000
31 1.0872 0.00000
32 1.3818 0.00000
33 1.5014 0.00000
34 1.6314 0.00000
35 1.6527 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2068 2.00000
2 -24.0231 2.00000
3 -23.6809 2.00000
4 -23.3569 2.00000
5 -14.1266 2.00000
6 -13.3799 2.00000
7 -12.6461 2.00000
8 -11.6041 2.00000
9 -10.5971 2.00000
10 -9.7264 2.00000
11 -9.4722 2.00000
12 -9.2656 2.00000
13 -9.0543 2.00000
14 -8.6197 2.00000
15 -8.4608 2.00000
16 -8.2198 2.00000
17 -7.9267 2.00000
18 -7.7467 2.00000
19 -7.1587 2.00000
20 -6.8703 2.00000
21 -6.7258 2.00000
22 -6.5617 2.00000
23 -6.3561 2.00106
24 -6.2109 2.01922
25 -5.9890 1.99557
26 0.0301 0.00000
27 0.1085 0.00000
28 0.5801 0.00000
29 0.6779 0.00000
30 0.7775 0.00000
31 0.9428 0.00000
32 1.2293 0.00000
33 1.4303 0.00000
34 1.6538 0.00000
35 1.6890 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2067 2.00000
2 -24.0231 2.00000
3 -23.6809 2.00000
4 -23.3569 2.00000
5 -14.1263 2.00000
6 -13.3798 2.00000
7 -12.6470 2.00000
8 -11.6045 2.00000
9 -10.5954 2.00000
10 -9.7272 2.00000
11 -9.4703 2.00000
12 -9.2665 2.00000
13 -9.0543 2.00000
14 -8.6180 2.00000
15 -8.4643 2.00000
16 -8.2220 2.00000
17 -7.9297 2.00000
18 -7.7457 2.00000
19 -7.1556 2.00000
20 -6.8708 2.00000
21 -6.7298 2.00000
22 -6.5605 2.00000
23 -6.3501 2.00123
24 -6.2180 2.01720
25 -5.9778 1.96729
26 0.0001 0.00000
27 0.0807 0.00000
28 0.5138 0.00000
29 0.6510 0.00000
30 0.9705 0.00000
31 0.9716 0.00000
32 1.0691 0.00000
33 1.4314 0.00000
34 1.5782 0.00000
35 1.7066 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2067 2.00000
2 -24.0231 2.00000
3 -23.6810 2.00000
4 -23.3568 2.00000
5 -14.1267 2.00000
6 -13.3796 2.00000
7 -12.6461 2.00000
8 -11.6047 2.00000
9 -10.5973 2.00000
10 -9.7272 2.00000
11 -9.4709 2.00000
12 -9.2671 2.00000
13 -9.0528 2.00000
14 -8.6182 2.00000
15 -8.4613 2.00000
16 -8.2215 2.00000
17 -7.9271 2.00000
18 -7.7462 2.00000
19 -7.1587 2.00000
20 -6.8665 2.00000
21 -6.7262 2.00000
22 -6.5599 2.00000
23 -6.3571 2.00103
24 -6.2184 2.01711
25 -5.9836 1.98265
26 0.0246 0.00000
27 0.1295 0.00000
28 0.4847 0.00000
29 0.6580 0.00000
30 0.7865 0.00000
31 1.0214 0.00000
32 1.1495 0.00000
33 1.4209 0.00000
34 1.6087 0.00000
35 1.6760 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2067 2.00000
2 -24.0231 2.00000
3 -23.6810 2.00000
4 -23.3569 2.00000
5 -14.1263 2.00000
6 -13.3797 2.00000
7 -12.6471 2.00000
8 -11.6044 2.00000
9 -10.5947 2.00000
10 -9.7266 2.00000
11 -9.4724 2.00000
12 -9.2663 2.00000
13 -9.0534 2.00000
14 -8.6180 2.00000
15 -8.4641 2.00000
16 -8.2213 2.00000
17 -7.9300 2.00000
18 -7.7458 2.00000
19 -7.1573 2.00000
20 -6.8714 2.00000
21 -6.7293 2.00000
22 -6.5607 2.00000
23 -6.3522 2.00117
24 -6.2112 2.01914
25 -5.9826 1.98002
26 0.0453 0.00000
27 0.1222 0.00000
28 0.5865 0.00000
29 0.7252 0.00000
30 0.8485 0.00000
31 1.0313 0.00000
32 1.2023 0.00000
33 1.2789 0.00000
34 1.4684 0.00000
35 1.5367 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2068 2.00000
2 -24.0230 2.00000
3 -23.6810 2.00000
4 -23.3568 2.00000
5 -14.1264 2.00000
6 -13.3794 2.00000
7 -12.6472 2.00000
8 -11.6046 2.00000
9 -10.5949 2.00000
10 -9.7273 2.00000
11 -9.4710 2.00000
12 -9.2680 2.00000
13 -9.0521 2.00000
14 -8.6165 2.00000
15 -8.4645 2.00000
16 -8.2230 2.00000
17 -7.9304 2.00000
18 -7.7454 2.00000
19 -7.1571 2.00000
20 -6.8676 2.00000
21 -6.7298 2.00000
22 -6.5589 2.00000
23 -6.3534 2.00113
24 -6.2187 2.01701
25 -5.9774 1.96625
26 0.0420 0.00000
27 0.1423 0.00000
28 0.5423 0.00000
29 0.6731 0.00000
30 0.8109 0.00000
31 1.0057 0.00000
32 1.1339 0.00000
33 1.3015 0.00000
34 1.4568 0.00000
35 1.7756 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2066 2.00000
2 -24.0231 2.00000
3 -23.6809 2.00000
4 -23.3569 2.00000
5 -14.1268 2.00000
6 -13.3796 2.00000
7 -12.6462 2.00000
8 -11.6044 2.00000
9 -10.5966 2.00000
10 -9.7266 2.00000
11 -9.4727 2.00000
12 -9.2670 2.00000
13 -9.0521 2.00000
14 -8.6181 2.00000
15 -8.4611 2.00000
16 -8.2207 2.00000
17 -7.9274 2.00000
18 -7.7466 2.00000
19 -7.1605 2.00000
20 -6.8672 2.00000
21 -6.7257 2.00000
22 -6.5601 2.00000
23 -6.3590 2.00099
24 -6.2115 2.01905
25 -5.9885 1.99453
26 0.0432 0.00000
27 0.2078 0.00000
28 0.6166 0.00000
29 0.6598 0.00000
30 0.8033 0.00000
31 0.9941 0.00000
32 1.1878 0.00000
33 1.2769 0.00000
34 1.3973 0.00000
35 1.5874 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2064 2.00000
2 -24.0226 2.00000
3 -23.6805 2.00000
4 -23.3565 2.00000
5 -14.1262 2.00000
6 -13.3793 2.00000
7 -12.6470 2.00000
8 -11.6040 2.00000
9 -10.5940 2.00000
10 -9.7265 2.00000
11 -9.4728 2.00000
12 -9.2675 2.00000
13 -9.0510 2.00000
14 -8.6161 2.00000
15 -8.4639 2.00000
16 -8.2217 2.00000
17 -7.9303 2.00000
18 -7.7449 2.00000
19 -7.1584 2.00000
20 -6.8677 2.00000
21 -6.7289 2.00000
22 -6.5588 2.00000
23 -6.3547 2.00110
24 -6.2113 2.01911
25 -5.9819 1.97825
26 0.0786 0.00000
27 0.1876 0.00000
28 0.5792 0.00000
29 0.6763 0.00000
30 0.9539 0.00000
31 1.0853 0.00000
32 1.1326 0.00000
33 1.2896 0.00000
34 1.4154 0.00000
35 1.5125 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
13.685 -16.768 -0.034 -0.019 0.001 0.042 0.023 -0.001
-16.768 20.576 0.043 0.024 -0.001 -0.054 -0.030 0.002
-0.034 0.043 -10.247 0.018 -0.041 12.658 -0.024 0.054
-0.019 0.024 0.018 -10.261 0.067 -0.024 12.677 -0.090
0.001 -0.001 -0.041 0.067 -10.347 0.054 -0.090 12.792
0.042 -0.054 12.658 -0.024 0.054 -15.555 0.032 -0.073
0.023 -0.030 -0.024 12.677 -0.090 0.032 -15.580 0.121
-0.001 0.002 0.054 -0.090 12.792 -0.073 0.121 -15.735
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.116 0.063 -0.003 0.047 0.026 -0.001
0.581 0.140 0.108 0.060 -0.003 0.021 0.012 -0.000
0.116 0.108 2.266 -0.035 0.083 0.275 -0.024 0.056
0.063 0.060 -0.035 2.306 -0.136 -0.024 0.296 -0.092
-0.003 -0.003 0.083 -0.136 2.468 0.056 -0.092 0.412
0.047 0.021 0.275 -0.024 0.056 0.038 -0.007 0.016
0.026 0.012 -0.024 0.296 -0.092 -0.007 0.044 -0.026
-0.001 -0.000 0.056 -0.092 0.412 0.016 -0.026 0.077
------------------------ 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 -16.84437 853.38520 0.99029 -30.57040 -87.38078 -597.41550
Hartree 713.88950 1308.57913 784.05915 -41.52784 -48.43163 -425.45052
E(xc) -204.15152 -203.63263 -204.40525 0.09558 -0.08533 -0.34514
Local -1271.18553 -2720.34575 -1378.42620 80.22059 131.18300 1008.70689
n-local 17.15069 16.70953 15.87430 0.38367 -0.46293 -0.21272
augment 6.86419 6.70828 8.14384 -0.57062 0.28193 0.54684
Kinetic 743.73058 728.38484 763.31283 -8.01481 4.64917 14.13271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0134063 -2.6783518 -2.9179804 0.0161708 -0.2465665 -0.0374540
in kB -4.8280112 -4.2911945 -4.6751220 0.0259086 -0.3950433 -0.0600080
external PRESSURE = -4.5981092 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
-----------------------------------------------------------------------------------------------
-.268E+02 0.160E+03 0.554E+02 0.272E+02 -.174E+03 -.630E+02 -.434E+00 0.137E+02 0.761E+01 -.377E-03 -.105E-02 0.261E-03
-.508E+02 -.341E+02 0.143E+03 0.458E+02 0.287E+02 -.160E+03 0.500E+01 0.543E+01 0.173E+02 0.635E-03 0.375E-03 -.111E-02
0.138E+02 0.631E+02 -.142E+03 -.189E+01 -.669E+02 0.154E+03 -.119E+02 0.375E+01 -.125E+02 -.203E-03 -.361E-03 0.432E-03
0.101E+03 -.160E+03 0.343E+02 -.133E+03 0.166E+03 -.529E+02 0.327E+02 -.648E+01 0.186E+02 -.148E-02 0.103E-02 -.152E-03
0.104E+03 0.136E+03 0.172E+01 -.107E+03 -.139E+03 -.196E+01 0.289E+01 0.243E+01 0.272E+00 -.545E-03 -.627E-03 0.271E-03
-.156E+03 0.668E+02 0.159E+02 0.160E+03 -.676E+02 -.153E+02 -.366E+01 0.841E+00 -.614E+00 0.702E-03 -.380E-03 0.469E-04
0.863E+02 -.341E+02 -.141E+03 -.878E+02 0.358E+02 0.143E+03 0.153E+01 -.169E+01 -.239E+01 -.329E-03 0.132E-02 -.553E-03
-.210E+02 -.145E+03 0.397E+02 0.207E+02 0.148E+03 -.397E+02 0.357E+00 -.305E+01 0.786E-01 0.349E-04 0.735E-03 -.228E-03
0.730E+01 0.448E+02 -.223E+02 -.719E+01 -.476E+02 0.238E+02 -.969E-01 0.278E+01 -.157E+01 -.702E-04 -.131E-03 0.574E-04
0.443E+02 0.135E+02 0.271E+02 -.469E+02 -.134E+02 -.290E+02 0.252E+01 -.191E+00 0.190E+01 -.864E-04 -.725E-04 0.613E-04
-.318E+02 0.307E+02 0.310E+02 0.333E+02 -.326E+02 -.332E+02 -.146E+01 0.189E+01 0.217E+01 0.103E-03 -.129E-03 -.993E-04
-.419E+02 -.895E+00 -.305E+02 0.437E+02 0.157E+01 0.330E+02 -.184E+01 -.692E+00 -.246E+01 0.166E-03 -.180E-04 0.131E-03
0.487E+02 0.673E+00 -.176E+02 -.519E+02 -.103E+01 0.179E+02 0.317E+01 0.350E+00 -.303E+00 -.575E-04 0.648E-04 -.556E-06
-.961E+01 -.142E+02 -.459E+02 0.110E+02 0.150E+02 0.486E+02 -.142E+01 -.756E+00 -.272E+01 -.605E-05 0.902E-04 0.669E-04
0.284E+02 -.239E+02 0.241E+02 -.313E+02 0.248E+02 -.252E+02 0.285E+01 -.827E+00 0.111E+01 -.191E-04 0.876E-04 -.629E-04
-.292E+02 -.265E+02 0.233E+02 0.315E+02 0.279E+02 -.249E+02 -.230E+01 -.135E+01 0.163E+01 0.233E-04 0.850E-04 -.736E-04
-.166E+02 -.287E+02 -.246E+02 0.169E+02 0.297E+02 0.275E+02 -.330E+00 -.923E+00 -.280E+01 0.142E-04 0.137E-03 0.774E-04
-.708E+02 -.603E+02 0.179E+01 0.781E+02 0.641E+02 -.258E+01 -.728E+01 -.379E+01 0.767E+00 -.102E-02 -.313E-03 0.109E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.114E+02 -.260E+02 -.711E-13 0.284E-13 -.666E-14 0.204E+02 0.114E+02 0.260E+02 -.252E-02 0.835E-03 -.762E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62612 2.59694 4.79743 -0.029730 -0.028033 -0.004746
5.54933 4.77882 3.49531 -0.013517 0.019233 -0.016815
3.21652 3.69702 6.83028 0.037242 -0.018747 -0.014556
2.71704 6.32859 6.22577 0.024241 0.021879 -0.043281
3.27309 2.49185 5.71565 -0.018549 0.038720 0.031331
5.95603 3.38665 4.26140 0.016018 0.015117 -0.000623
2.53877 5.11229 7.32926 -0.014820 0.008852 0.040446
5.40306 6.41488 3.58665 0.029635 0.014480 0.012164
3.31904 1.19687 6.44193 0.004074 -0.017008 0.004325
2.08505 2.58320 4.82287 -0.007318 -0.010959 -0.024831
6.62767 2.51378 3.26851 0.010517 -0.032666 0.012811
6.82728 3.71748 5.42317 0.032224 -0.014846 0.023082
1.07076 4.94179 7.47012 -0.012831 -0.010330 0.004712
3.21139 5.46968 8.60828 -0.005706 -0.035207 0.024344
4.06986 6.81109 3.05928 -0.000421 0.030265 -0.021079
6.49714 7.05931 2.80627 -0.021093 0.010435 -0.022419
5.52530 6.86932 5.01199 -0.034360 -0.001426 0.021513
3.58742 6.75563 6.15640 0.004397 0.010242 -0.026377
-----------------------------------------------------------------------------------
total drift: 0.018990 0.001459 -0.001116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4441374440 eV
energy without entropy= -90.4613130032 energy(sigma->0) = -90.44986263
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.004 4.220
2 1.234 2.975 0.005 4.215
3 1.236 2.974 0.005 4.214
4 1.246 2.944 0.011 4.201
5 0.671 0.957 0.309 1.937
6 0.671 0.960 0.311 1.941
7 0.675 0.963 0.301 1.938
8 0.687 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
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): 158.882
User time (sec): 157.950
System time (sec): 0.932
Elapsed time (sec): 159.209
Maximum memory used (kb): 889196.
Average memory used (kb): N/A
Minor page faults: 173621
Major page faults: 0
Voluntary context switches: 5526