./iterations/neb0_image03_iter244_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 07:53:36
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 0.456 0.268 0.489- 5 1.64 6 1.64
2 0.535 0.495 0.368- 6 1.65 8 1.65
3 0.303 0.353 0.698- 5 1.64 7 1.64
4 0.309 0.619 0.632- 18 0.96 7 1.65
5 0.323 0.239 0.582- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.584 0.350 0.430- 11 1.50 12 1.50 1 1.64 2 1.65
7 0.255 0.505 0.738- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.565 0.657 0.361- 16 1.49 17 1.50 15 1.50 2 1.65
9 0.341 0.109 0.649- 5 1.48
10 0.207 0.239 0.490- 5 1.49
11 0.644 0.269 0.319- 6 1.50
12 0.683 0.376 0.539- 6 1.50
13 0.106 0.507 0.741- 7 1.49
14 0.317 0.538 0.869- 7 1.48
15 0.435 0.724 0.329- 8 1.50
16 0.665 0.686 0.255- 8 1.49
17 0.620 0.708 0.491- 8 1.50
18 0.262 0.633 0.550- 4 0.96
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)
0.455656770 0.267667350 0.489464730
0.534989550 0.494783710 0.368080290
0.303309210 0.352700720 0.697771780
0.309482080 0.618968580 0.632278550
0.323349100 0.239279880 0.581597890
0.583962870 0.350226070 0.429839740
0.255044550 0.504530280 0.738159470
0.565034950 0.657177620 0.361411790
0.341173820 0.108622410 0.648603910
0.206605840 0.239442730 0.489719240
0.643536540 0.269109810 0.319247740
0.683244210 0.375661430 0.539216690
0.106132550 0.506525720 0.741397390
0.316770720 0.537512840 0.869108230
0.434825800 0.724199730 0.329346870
0.665167510 0.685713850 0.254630260
0.619796500 0.707707300 0.491434370
0.262003590 0.632688040 0.549748720
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)
0.45565677 0.26766735 0.48946473
0.53498955 0.49478371 0.36808029
0.30330921 0.35270072 0.69777178
0.30948208 0.61896858 0.63227855
0.32334910 0.23927988 0.58159789
0.58396287 0.35022607 0.42983974
0.25504455 0.50453028 0.73815947
0.56503495 0.65717762 0.36141179
0.34117382 0.10862241 0.64860391
0.20660584 0.23944273 0.48971924
0.64353654 0.26910981 0.31924774
0.68324421 0.37566143 0.53921669
0.10613255 0.50652572 0.74139739
0.31677072 0.53751284 0.86910823
0.43482580 0.72419973 0.32934687
0.66516751 0.68571385 0.25463026
0.61979650 0.70770730 0.49143437
0.26200359 0.63268804 0.54974872
position of ions in cartesian coordinates (Angst):
4.55656770 2.67667350 4.89464730
5.34989550 4.94783710 3.68080290
3.03309210 3.52700720 6.97771780
3.09482080 6.18968580 6.32278550
3.23349100 2.39279880 5.81597890
5.83962870 3.50226070 4.29839740
2.55044550 5.04530280 7.38159470
5.65034950 6.57177620 3.61411790
3.41173820 1.08622410 6.48603910
2.06605840 2.39442730 4.89719240
6.43536540 2.69109810 3.19247740
6.83244210 3.75661430 5.39216690
1.06132550 5.06525720 7.41397390
3.16770720 5.37512840 8.69108230
4.34825800 7.24199730 3.29346870
6.65167510 6.85713850 2.54630260
6.19796500 7.07707300 4.91434370
2.62003590 6.32688040 5.49748720
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4063 (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) : 0.3633686E+03 (-0.1432529E+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 = 844.30631711
-Hartree energ DENC = -2638.70025560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78621963
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01136704
eigenvalues EBANDS = -274.75989160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.36857456 eV
energy without entropy = 363.35720753 energy(sigma->0) = 363.36478555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3615015E+03 (-0.3505453E+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 = 844.30631711
-Hartree energ DENC = -2638.70025560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78621963
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00402236
eigenvalues EBANDS = -636.25404520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.86707629 eV
energy without entropy = 1.86305393 energy(sigma->0) = 1.86573551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9781744E+02 (-0.9748856E+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 = 844.30631711
-Hartree energ DENC = -2638.70025560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78621963
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02304292
eigenvalues EBANDS = -734.09050931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.95036726 eV
energy without entropy = -95.97341017 energy(sigma->0) = -95.95804823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4355720E+01 (-0.4344233E+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 = 844.30631711
-Hartree energ DENC = -2638.70025560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78621963
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02691983
eigenvalues EBANDS = -738.45010669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30608773 eV
energy without entropy = -100.33300756 energy(sigma->0) = -100.31506101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8462370E-01 (-0.8459447E-01)
number of electron 50.0000029 magnetization
augmentation part 2.6780865 magnetization
Broyden mixing:
rms(total) = 0.22248E+01 rms(broyden)= 0.22238E+01
rms(prec ) = 0.27374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2638.70025560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78621963
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02664435
eigenvalues EBANDS = -738.53445491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39071143 eV
energy without entropy = -100.41735578 energy(sigma->0) = -100.39959288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8675235E+01 (-0.3139480E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1133609 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2742.36111138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56874231
PAW double counting = 3105.92581449 -3044.34707495
entropy T*S EENTRO = 0.02556871
eigenvalues EBANDS = -631.46888400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71547652 eV
energy without entropy = -91.74104523 energy(sigma->0) = -91.72399942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8379607E+00 (-0.1795515E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0277820 magnetization
Broyden mixing:
rms(total) = 0.48370E+00 rms(broyden)= 0.48364E+00
rms(prec ) = 0.59160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1328 1.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2768.73630805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66627031
PAW double counting = 4727.02224913 -4665.55306615
entropy T*S EENTRO = 0.02526094
eigenvalues EBANDS = -606.24339028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87751579 eV
energy without entropy = -90.90277673 energy(sigma->0) = -90.88593610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3912466E+00 (-0.5550571E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0492670 magnetization
Broyden mixing:
rms(total) = 0.16925E+00 rms(broyden)= 0.16924E+00
rms(prec ) = 0.23218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1919 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2784.12280563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92487439
PAW double counting = 5442.83946329 -5381.37654629
entropy T*S EENTRO = 0.02480826
eigenvalues EBANDS = -591.71753150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48626918 eV
energy without entropy = -90.51107744 energy(sigma->0) = -90.49453860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9193510E-01 (-0.1306146E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0530440 magnetization
Broyden mixing:
rms(total) = 0.43485E-01 rms(broyden)= 0.43464E-01
rms(prec ) = 0.88389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
2.3851 1.1083 1.1083 1.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2800.21006359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95541165
PAW double counting = 5744.68738042 -5683.27832618
entropy T*S EENTRO = 0.02438731
eigenvalues EBANDS = -576.51459200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39433408 eV
energy without entropy = -90.41872139 energy(sigma->0) = -90.40246318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6673163E-02 (-0.4518122E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0430614 magnetization
Broyden mixing:
rms(total) = 0.32944E-01 rms(broyden)= 0.32931E-01
rms(prec ) = 0.58209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.1844 2.1844 0.9300 1.1360 1.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2808.46185437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30945844
PAW double counting = 5780.96074783 -5719.56651784
entropy T*S EENTRO = 0.02409512
eigenvalues EBANDS = -568.59505840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38766091 eV
energy without entropy = -90.41175603 energy(sigma->0) = -90.39569262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4832139E-02 (-0.9185747E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0476587 magnetization
Broyden mixing:
rms(total) = 0.12518E-01 rms(broyden)= 0.12507E-01
rms(prec ) = 0.33637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
2.6313 2.1640 1.0437 1.0437 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2809.69997901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25533687
PAW double counting = 5724.62253308 -5663.19177235
entropy T*S EENTRO = 0.02421219
eigenvalues EBANDS = -567.34429214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39249305 eV
energy without entropy = -90.41670525 energy(sigma->0) = -90.40056378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2405197E-02 (-0.3880695E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0473678 magnetization
Broyden mixing:
rms(total) = 0.10699E-01 rms(broyden)= 0.10698E-01
rms(prec ) = 0.23038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
2.8634 2.7473 1.2229 1.2229 0.9743 1.0837 1.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2812.59539315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35833139
PAW double counting = 5733.72531893 -5672.29137595
entropy T*S EENTRO = 0.02403383
eigenvalues EBANDS = -564.55728159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39489825 eV
energy without entropy = -90.41893207 energy(sigma->0) = -90.40290952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4731323E-02 (-0.2148046E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0479640 magnetization
Broyden mixing:
rms(total) = 0.87634E-02 rms(broyden)= 0.87600E-02
rms(prec ) = 0.14472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6680
3.4051 2.3443 2.3443 0.9372 1.1216 1.1216 1.0350 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2813.98950473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34817385
PAW double counting = 5712.17252764 -5650.72597987
entropy T*S EENTRO = 0.02376464
eigenvalues EBANDS = -563.17007941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39962957 eV
energy without entropy = -90.42339421 energy(sigma->0) = -90.40755112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3011263E-02 (-0.9044223E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0461999 magnetization
Broyden mixing:
rms(total) = 0.40901E-02 rms(broyden)= 0.40885E-02
rms(prec ) = 0.75299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8179
4.8718 2.6503 2.3163 0.9196 1.1508 1.1508 1.1982 1.0516 1.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2815.21080025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39414134
PAW double counting = 5729.84124534 -5668.39809937
entropy T*S EENTRO = 0.02378045
eigenvalues EBANDS = -561.99437666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40264084 eV
energy without entropy = -90.42642129 energy(sigma->0) = -90.41056765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2203152E-02 (-0.3687700E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0459880 magnetization
Broyden mixing:
rms(total) = 0.24029E-02 rms(broyden)= 0.24014E-02
rms(prec ) = 0.43272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8673
5.6675 2.7350 2.2371 1.7934 1.0495 1.0495 1.1224 1.1224 0.9481 0.9481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2815.50596267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38845091
PAW double counting = 5723.93367265 -5662.49010068
entropy T*S EENTRO = 0.02378294
eigenvalues EBANDS = -561.69615545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40484399 eV
energy without entropy = -90.42862693 energy(sigma->0) = -90.41277164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1399493E-02 (-0.1777377E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0466757 magnetization
Broyden mixing:
rms(total) = 0.13199E-02 rms(broyden)= 0.13192E-02
rms(prec ) = 0.24165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
6.1356 3.0092 2.5326 1.9102 1.0606 1.0606 1.2880 1.1386 1.1386 0.9276
0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2815.43710511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37788031
PAW double counting = 5722.06962663 -5660.62489237
entropy T*S EENTRO = 0.02376160
eigenvalues EBANDS = -561.75698285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40624348 eV
energy without entropy = -90.43000509 energy(sigma->0) = -90.41416402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.6605289E-03 (-0.6610861E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0466870 magnetization
Broyden mixing:
rms(total) = 0.90083E-03 rms(broyden)= 0.90068E-03
rms(prec ) = 0.13390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0428
6.9349 3.7824 2.6463 2.2655 1.6970 1.0588 1.0588 1.1162 1.1162 0.9266
0.9552 0.9552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2815.47206486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37754630
PAW double counting = 5723.62182393 -5662.17763840
entropy T*S EENTRO = 0.02374666
eigenvalues EBANDS = -561.72178594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40690401 eV
energy without entropy = -90.43065067 energy(sigma->0) = -90.41481956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.2753000E-03 (-0.4888211E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0464040 magnetization
Broyden mixing:
rms(total) = 0.76576E-03 rms(broyden)= 0.76528E-03
rms(prec ) = 0.10259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
7.1058 3.9130 2.5718 2.2105 1.4720 1.0790 1.0790 0.9307 1.0019 1.1142
1.1142 1.0965 1.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2815.46180054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37659838
PAW double counting = 5724.23780848 -5662.79395173
entropy T*S EENTRO = 0.02373425
eigenvalues EBANDS = -561.73103645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40717931 eV
energy without entropy = -90.43091356 energy(sigma->0) = -90.41509073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4843769E-04 (-0.8347620E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0464588 magnetization
Broyden mixing:
rms(total) = 0.24176E-03 rms(broyden)= 0.24143E-03
rms(prec ) = 0.39332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.4487 4.0800 2.5279 2.5279 1.7608 1.7608 1.0698 1.0698 1.1089 1.1089
0.9296 0.9296 0.9995 0.9995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2815.44199608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37555684
PAW double counting = 5723.55635940 -5662.11214319
entropy T*S EENTRO = 0.02373585
eigenvalues EBANDS = -561.75020888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40722775 eV
energy without entropy = -90.43096360 energy(sigma->0) = -90.41513970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5860285E-04 (-0.1372720E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0465305 magnetization
Broyden mixing:
rms(total) = 0.48173E-03 rms(broyden)= 0.48146E-03
rms(prec ) = 0.61423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0342
7.6230 4.6550 2.6907 2.6907 2.0159 1.5564 1.1267 1.1267 0.9200 0.9575
0.9575 1.0425 1.0425 1.0538 1.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2815.43406990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37537319
PAW double counting = 5723.36092271 -5661.91662591
entropy T*S EENTRO = 0.02374186
eigenvalues EBANDS = -561.75809661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40728635 eV
energy without entropy = -90.43102821 energy(sigma->0) = -90.41520031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1376889E-04 (-0.2431935E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0465017 magnetization
Broyden mixing:
rms(total) = 0.29046E-03 rms(broyden)= 0.29042E-03
rms(prec ) = 0.37365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9830
7.6846 4.7586 2.8178 2.5027 2.0912 1.1445 1.1445 1.4473 1.0456 1.0456
1.1239 1.1239 0.9720 0.9720 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2815.43864658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37580729
PAW double counting = 5723.65935211 -5662.21517795
entropy T*S EENTRO = 0.02374155
eigenvalues EBANDS = -561.75384484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40730012 eV
energy without entropy = -90.43104167 energy(sigma->0) = -90.41521397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3194551E-05 (-0.2440643E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0465017 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30631711
-Hartree energ DENC = -2815.44305105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37606460
PAW double counting = 5723.74958922 -5662.30548773
entropy T*S EENTRO = 0.02373808
eigenvalues EBANDS = -561.74962475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40730331 eV
energy without entropy = -90.43104139 energy(sigma->0) = -90.41521601
--------------------------------------------------------------------------------------------------------
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 -79.7030 2 -79.5956 3 -79.6306 4 -79.6617 5 -93.0821
6 -93.1256 7 -92.9484 8 -92.7232 9 -39.6706 10 -39.6479
11 -39.5942 12 -39.6107 13 -39.5253 14 -39.5962 15 -39.6983
16 -39.6459 17 -39.5929 18 -44.1179
E-fermi : -5.7770 XC(G=0): -2.6731 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2451 2.00000
2 -23.9906 2.00000
3 -23.6251 2.00000
4 -23.3221 2.00000
5 -14.1162 2.00000
6 -13.3593 2.00000
7 -12.5722 2.00000
8 -11.6229 2.00000
9 -10.4619 2.00000
10 -9.8034 2.00000
11 -9.4377 2.00000
12 -9.1274 2.00000
13 -8.9943 2.00000
14 -8.7293 2.00000
15 -8.2831 2.00000
16 -8.0857 2.00000
17 -7.8811 2.00000
18 -7.6450 2.00000
19 -7.2393 2.00000
20 -6.7768 2.00000
21 -6.7024 2.00000
22 -6.4346 2.00003
23 -6.4021 2.00009
24 -6.0799 2.05400
25 -5.9229 1.93946
26 -0.1118 0.00000
27 0.1635 0.00000
28 0.5965 0.00000
29 0.6747 0.00000
30 0.6930 0.00000
31 1.0999 0.00000
32 1.4868 0.00000
33 1.5495 0.00000
34 1.6492 0.00000
35 1.6790 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2455 2.00000
2 -23.9912 2.00000
3 -23.6255 2.00000
4 -23.3226 2.00000
5 -14.1164 2.00000
6 -13.3596 2.00000
7 -12.5726 2.00000
8 -11.6235 2.00000
9 -10.4608 2.00000
10 -9.8045 2.00000
11 -9.4395 2.00000
12 -9.1267 2.00000
13 -8.9942 2.00000
14 -8.7303 2.00000
15 -8.2838 2.00000
16 -8.0860 2.00000
17 -7.8818 2.00000
18 -7.6452 2.00000
19 -7.2406 2.00000
20 -6.7783 2.00000
21 -6.7032 2.00000
22 -6.4365 2.00003
23 -6.4035 2.00009
24 -6.0736 2.05677
25 -5.9301 1.96132
26 0.0081 0.00000
27 0.2639 0.00000
28 0.5208 0.00000
29 0.6196 0.00000
30 0.7498 0.00000
31 0.9520 0.00000
32 1.2080 0.00000
33 1.4772 0.00000
34 1.6765 0.00000
35 1.7835 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2456 2.00000
2 -23.9912 2.00000
3 -23.6256 2.00000
4 -23.3225 2.00000
5 -14.1162 2.00000
6 -13.3596 2.00000
7 -12.5732 2.00000
8 -11.6232 2.00000
9 -10.4597 2.00000
10 -9.8053 2.00000
11 -9.4406 2.00000
12 -9.1273 2.00000
13 -8.9934 2.00000
14 -8.7271 2.00000
15 -8.2840 2.00000
16 -8.0912 2.00000
17 -7.8832 2.00000
18 -7.6470 2.00000
19 -7.2393 2.00000
20 -6.7764 2.00000
21 -6.7023 2.00000
22 -6.4357 2.00003
23 -6.4008 2.00009
24 -6.0815 2.05325
25 -5.9199 1.92967
26 -0.0872 0.00000
27 0.2637 0.00000
28 0.5348 0.00000
29 0.6241 0.00000
30 0.8970 0.00000
31 1.0223 0.00000
32 1.1230 0.00000
33 1.5586 0.00000
34 1.6092 0.00000
35 1.6713 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2456 2.00000
2 -23.9913 2.00000
3 -23.6255 2.00000
4 -23.3225 2.00000
5 -14.1165 2.00000
6 -13.3594 2.00000
7 -12.5728 2.00000
8 -11.6233 2.00000
9 -10.4620 2.00000
10 -9.8037 2.00000
11 -9.4385 2.00000
12 -9.1289 2.00000
13 -8.9937 2.00000
14 -8.7304 2.00000
15 -8.2815 2.00000
16 -8.0869 2.00000
17 -7.8815 2.00000
18 -7.6471 2.00000
19 -7.2414 2.00000
20 -6.7753 2.00000
21 -6.7030 2.00000
22 -6.4354 2.00003
23 -6.4031 2.00009
24 -6.0812 2.05339
25 -5.9234 1.94119
26 -0.0929 0.00000
27 0.2020 0.00000
28 0.5432 0.00000
29 0.6438 0.00000
30 0.8409 0.00000
31 1.0808 0.00000
32 1.2946 0.00000
33 1.4682 0.00000
34 1.5508 0.00000
35 1.7203 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2457 2.00000
2 -23.9911 2.00000
3 -23.6255 2.00000
4 -23.3225 2.00000
5 -14.1162 2.00000
6 -13.3595 2.00000
7 -12.5733 2.00000
8 -11.6234 2.00000
9 -10.4584 2.00000
10 -9.8059 2.00000
11 -9.4421 2.00000
12 -9.1260 2.00000
13 -8.9927 2.00000
14 -8.7278 2.00000
15 -8.2842 2.00000
16 -8.0908 2.00000
17 -7.8834 2.00000
18 -7.6463 2.00000
19 -7.2400 2.00000
20 -6.7772 2.00000
21 -6.7020 2.00000
22 -6.4362 2.00003
23 -6.4021 2.00009
24 -6.0745 2.05638
25 -5.9264 1.95039
26 0.0314 0.00000
27 0.3218 0.00000
28 0.4914 0.00000
29 0.6999 0.00000
30 0.8068 0.00000
31 1.0085 0.00000
32 1.1817 0.00000
33 1.3048 0.00000
34 1.4241 0.00000
35 1.6641 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2456 2.00000
2 -23.9911 2.00000
3 -23.6256 2.00000
4 -23.3225 2.00000
5 -14.1162 2.00000
6 -13.3593 2.00000
7 -12.5735 2.00000
8 -11.6232 2.00000
9 -10.4594 2.00000
10 -9.8052 2.00000
11 -9.4409 2.00000
12 -9.1283 2.00000
13 -8.9920 2.00000
14 -8.7279 2.00000
15 -8.2818 2.00000
16 -8.0917 2.00000
17 -7.8829 2.00000
18 -7.6484 2.00000
19 -7.2407 2.00000
20 -6.7744 2.00000
21 -6.7020 2.00000
22 -6.4358 2.00003
23 -6.4013 2.00009
24 -6.0822 2.05294
25 -5.9195 1.92854
26 -0.0893 0.00000
27 0.2636 0.00000
28 0.6392 0.00000
29 0.6544 0.00000
30 0.8473 0.00000
31 1.0171 0.00000
32 1.2798 0.00000
33 1.3524 0.00000
34 1.5347 0.00000
35 1.6564 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2456 2.00000
2 -23.9911 2.00000
3 -23.6255 2.00000
4 -23.3226 2.00000
5 -14.1165 2.00000
6 -13.3594 2.00000
7 -12.5728 2.00000
8 -11.6234 2.00000
9 -10.4606 2.00000
10 -9.8043 2.00000
11 -9.4397 2.00000
12 -9.1275 2.00000
13 -8.9931 2.00000
14 -8.7311 2.00000
15 -8.2818 2.00000
16 -8.0866 2.00000
17 -7.8816 2.00000
18 -7.6463 2.00000
19 -7.2419 2.00000
20 -6.7763 2.00000
21 -6.7028 2.00000
22 -6.4367 2.00003
23 -6.4041 2.00009
24 -6.0742 2.05654
25 -5.9299 1.96090
26 0.0009 0.00000
27 0.2623 0.00000
28 0.6135 0.00000
29 0.6509 0.00000
30 0.7859 0.00000
31 1.0554 0.00000
32 1.2238 0.00000
33 1.3278 0.00000
34 1.4843 0.00000
35 1.7129 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2452 2.00000
2 -23.9908 2.00000
3 -23.6252 2.00000
4 -23.3221 2.00000
5 -14.1161 2.00000
6 -13.3591 2.00000
7 -12.5733 2.00000
8 -11.6229 2.00000
9 -10.4579 2.00000
10 -9.8055 2.00000
11 -9.4420 2.00000
12 -9.1267 2.00000
13 -8.9911 2.00000
14 -8.7281 2.00000
15 -8.2816 2.00000
16 -8.0909 2.00000
17 -7.8829 2.00000
18 -7.6472 2.00000
19 -7.2407 2.00000
20 -6.7748 2.00000
21 -6.7010 2.00000
22 -6.4359 2.00003
23 -6.4022 2.00009
24 -6.0744 2.05643
25 -5.9255 1.94784
26 0.0216 0.00000
27 0.2980 0.00000
28 0.5305 0.00000
29 0.7604 0.00000
30 0.8959 0.00000
31 1.0893 0.00000
32 1.1958 0.00000
33 1.3249 0.00000
34 1.3881 0.00000
35 1.6569 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 -0.027 -0.016 0.002 0.034 0.020 -0.002
-16.768 20.576 0.034 0.021 -0.002 -0.043 -0.026 0.003
-0.027 0.034 -10.248 0.026 -0.049 12.659 -0.035 0.065
-0.016 0.021 0.026 -10.262 0.068 -0.035 12.678 -0.091
0.002 -0.002 -0.049 0.068 -10.337 0.065 -0.091 12.778
0.034 -0.043 12.659 -0.035 0.065 -15.556 0.047 -0.087
0.020 -0.026 -0.035 12.678 -0.091 0.047 -15.581 0.122
-0.002 0.003 0.065 -0.091 12.778 -0.087 0.122 -15.716
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.092 0.055 -0.008 0.037 0.022 -0.003
0.582 0.139 0.087 0.052 -0.005 0.016 0.010 -0.001
0.092 0.087 2.277 -0.051 0.099 0.281 -0.035 0.067
0.055 0.052 -0.051 2.308 -0.139 -0.035 0.300 -0.094
-0.008 -0.005 0.099 -0.139 2.455 0.067 -0.094 0.401
0.037 0.016 0.281 -0.035 0.067 0.039 -0.010 0.019
0.022 0.010 -0.035 0.300 -0.094 -0.010 0.045 -0.026
-0.003 -0.001 0.067 -0.094 0.401 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -88.65882 867.92478 65.03826 55.42516 -126.82755 -594.26905
Hartree 681.62374 1331.88511 801.92968 23.25283 -64.47570 -444.10595
E(xc) -204.29730 -203.61198 -204.15635 0.09275 -0.17806 -0.20560
Local -1180.69174 -2761.59738 -1442.78826 -75.58684 182.34896 1034.77557
n-local 15.80070 16.04003 16.81565 -0.08887 -0.26838 0.37875
augment 7.88142 7.04441 6.96077 -0.08632 0.45065 -0.17592
Kinetic 757.52645 731.80422 745.58945 -3.06141 8.79866 3.61629
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2824935 -2.9777534 -3.0777352 -0.0526906 -0.1514203 0.0140819
in kB -5.2591366 -4.7708890 -4.9310776 -0.0844197 -0.2426021 0.0225617
external PRESSURE = -4.9870344 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.150E+03 0.562E+02 0.351E+02 -.161E+03 -.628E+02 -.483E+00 0.110E+02 0.655E+01 0.601E-04 -.498E-03 -.115E-03
-.162E+02 -.418E+02 0.126E+03 0.761E+00 0.382E+02 -.137E+03 0.155E+02 0.349E+01 0.109E+02 -.153E-03 -.534E-05 -.167E-03
0.460E+02 0.813E+02 -.151E+03 -.404E+02 -.883E+02 0.167E+03 -.556E+01 0.695E+01 -.154E+02 -.247E-03 -.250E-03 0.463E-03
-.374E+01 -.178E+03 -.200E+02 0.347E+02 0.195E+03 0.349E+02 -.307E+02 -.170E+02 -.146E+02 -.371E-04 0.626E-03 -.613E-05
0.935E+02 0.145E+03 0.457E+01 -.960E+02 -.148E+03 -.501E+01 0.255E+01 0.271E+01 0.362E+00 -.246E-03 0.698E-04 0.392E-03
-.154E+03 0.663E+02 0.298E+02 0.158E+03 -.669E+02 -.298E+02 -.393E+01 0.742E+00 -.627E-01 0.395E-04 0.235E-03 -.213E-03
0.938E+02 -.473E+02 -.137E+03 -.960E+02 0.490E+02 0.139E+03 0.216E+01 -.167E+01 -.177E+01 -.926E-04 -.375E-03 0.500E-04
-.484E+02 -.141E+03 0.436E+02 0.494E+02 0.144E+03 -.436E+02 -.113E+01 -.314E+01 0.899E-01 -.129E-03 -.163E-03 0.331E-05
0.283E+01 0.459E+02 -.208E+02 -.243E+01 -.488E+02 0.223E+02 -.397E+00 0.287E+01 -.147E+01 -.748E-04 -.112E-03 0.260E-04
0.437E+02 0.162E+02 0.277E+02 -.463E+02 -.162E+02 -.297E+02 0.247E+01 0.891E-02 0.197E+01 -.101E-03 -.404E-04 -.601E-05
-.293E+02 0.286E+02 0.346E+02 0.305E+02 -.302E+02 -.368E+02 -.125E+01 0.170E+01 0.233E+01 0.722E-04 -.887E-04 -.159E-04
-.437E+02 0.137E+01 -.274E+02 0.456E+02 -.901E+00 0.296E+02 -.205E+01 -.524E+00 -.226E+01 0.845E-04 -.179E-04 0.964E-05
0.493E+02 -.585E+01 -.141E+02 -.525E+02 0.588E+01 0.142E+02 0.313E+01 -.453E-01 -.801E-01 -.752E-04 -.186E-05 0.211E-04
-.790E+01 -.140E+02 -.469E+02 0.922E+01 0.147E+02 0.497E+02 -.134E+01 -.716E+00 -.284E+01 -.243E-04 0.337E-04 0.651E-04
0.243E+02 -.297E+02 0.191E+02 -.268E+02 0.311E+02 -.197E+02 0.265E+01 -.137E+01 0.668E+00 -.483E-04 0.950E-04 0.133E-04
-.287E+02 -.188E+02 0.298E+02 0.308E+02 0.194E+02 -.321E+02 -.209E+01 -.598E+00 0.222E+01 0.278E-04 0.778E-04 -.343E-04
-.240E+02 -.271E+02 -.240E+02 0.250E+02 0.281E+02 0.266E+02 -.111E+01 -.104E+01 -.268E+01 -.208E-04 0.741E-04 -.148E-05
0.549E+02 -.336E+02 0.787E+02 -.592E+02 0.351E+02 -.864E+02 0.405E+01 -.142E+01 0.740E+01 -.947E-04 0.879E-04 -.108E-03
-----------------------------------------------------------------------------------------------
0.175E+02 -.196E+01 0.868E+01 0.426E-13 0.000E+00 0.142E-13 -.175E+02 0.195E+01 -.868E+01 -.106E-02 -.252E-03 0.377E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55657 2.67667 4.89465 0.186687 0.059081 -0.058835
5.34990 4.94784 3.68080 0.092381 -0.132271 0.054382
3.03309 3.52701 6.97772 0.057617 -0.027468 0.018250
3.09482 6.18969 6.32279 0.315035 0.027321 0.272671
3.23349 2.39280 5.81598 0.052791 0.027277 -0.081661
5.83963 3.50226 4.29840 0.017451 0.105034 -0.048167
2.55045 5.04530 7.38159 -0.101873 0.029332 0.081999
5.65035 6.57178 3.61412 -0.093822 -0.000955 0.121320
3.41174 1.08622 6.48604 0.005573 -0.092939 0.058293
2.06606 2.39443 4.89719 -0.116005 -0.006417 -0.026071
6.43537 2.69110 3.19248 -0.091902 0.061173 0.128073
6.83244 3.75661 5.39217 -0.089782 -0.050358 -0.063037
1.06133 5.06526 7.41397 -0.037301 -0.016958 0.032453
3.16771 5.37513 8.69108 -0.012809 0.002360 -0.053926
4.34826 7.24200 3.29347 0.138473 -0.006159 0.034823
6.65168 6.85714 2.54630 -0.027350 0.007645 -0.063593
6.19796 7.07707 4.91434 -0.076636 -0.044230 -0.075595
2.62004 6.32688 5.49749 -0.218529 0.058532 -0.331380
-----------------------------------------------------------------------------------
total drift: -0.003232 -0.011153 0.006823
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4073033143 eV
energy without entropy= -90.4310413921 energy(sigma->0) = -90.41521601
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.984 0.004 4.220
2 1.235 2.969 0.005 4.208
3 1.236 2.978 0.005 4.219
4 1.244 2.953 0.011 4.208
5 0.671 0.962 0.314 1.947
6 0.667 0.950 0.306 1.923
7 0.675 0.963 0.302 1.940
8 0.687 0.972 0.200 1.859
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 156.138
User time (sec): 155.343
System time (sec): 0.796
Elapsed time (sec): 156.362
Maximum memory used (kb): 890364.
Average memory used (kb): N/A
Minor page faults: 172818
Major page faults: 0
Voluntary context switches: 2947