iterations/neb0_image09_iter213_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 06:26:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 6 1.64 5 1.65
2 0.570 0.452 0.403- 8 1.64 6 1.65
3 0.323 0.349 0.677- 5 1.64 7 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.335 0.097 0.671- 5 1.48
10 0.219 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.300 0.556- 6 1.49
13 0.155 0.542 0.659- 7 1.49
14 0.357 0.568 0.799- 7 1.49
15 0.317 0.911 0.430- 18 0.75
16 0.474 0.674 0.331- 8 1.48
17 0.615 0.666 0.535- 8 1.49
18 0.283 0.857 0.470- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472280290 0.215446020 0.493710700
0.569725630 0.451960430 0.402749290
0.322801790 0.349008630 0.676551100
0.375597390 0.578646310 0.543211410
0.333095630 0.215016300 0.581824360
0.605931820 0.296880440 0.444966500
0.299890070 0.512236780 0.673142240
0.511279880 0.597068490 0.452811430
0.334640360 0.096644490 0.671323180
0.218542050 0.211934430 0.486613150
0.659277820 0.228972220 0.324193660
0.705301560 0.299678410 0.556231610
0.154868310 0.542460830 0.659284220
0.357361800 0.568182240 0.798513150
0.317132230 0.910615590 0.430053880
0.473993270 0.674003460 0.331405700
0.615048080 0.666498660 0.534574140
0.283318140 0.857264230 0.469897930
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)
0.47228029 0.21544602 0.49371070
0.56972563 0.45196043 0.40274929
0.32280179 0.34900863 0.67655110
0.37559739 0.57864631 0.54321141
0.33309563 0.21501630 0.58182436
0.60593182 0.29688044 0.44496650
0.29989007 0.51223678 0.67314224
0.51127988 0.59706849 0.45281143
0.33464036 0.09664449 0.67132318
0.21854205 0.21193443 0.48661315
0.65927782 0.22897222 0.32419366
0.70530156 0.29967841 0.55623161
0.15486831 0.54246083 0.65928422
0.35736180 0.56818224 0.79851315
0.31713223 0.91061559 0.43005388
0.47399327 0.67400346 0.33140570
0.61504808 0.66649866 0.53457414
0.28331814 0.85726423 0.46989793
position of ions in cartesian coordinates (Angst):
4.72280290 2.15446020 4.93710700
5.69725630 4.51960430 4.02749290
3.22801790 3.49008630 6.76551100
3.75597390 5.78646310 5.43211410
3.33095630 2.15016300 5.81824360
6.05931820 2.96880440 4.44966500
2.99890070 5.12236780 6.73142240
5.11279880 5.97068490 4.52811430
3.34640360 0.96644490 6.71323180
2.18542050 2.11934430 4.86613150
6.59277820 2.28972220 3.24193660
7.05301560 2.99678410 5.56231610
1.54868310 5.42460830 6.59284220
3.57361800 5.68182240 7.98513150
3.17132230 9.10615590 4.30053880
4.73993270 6.74003460 3.31405700
6.15048080 6.66498660 5.34574140
2.83318140 8.57264230 4.69897930
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740048E+03 (-0.1428074E+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 = 1066.11670933
-Hartree energ DENC = -2857.69377900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04257215
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01981369
eigenvalues EBANDS = -267.20534190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.00479227 eV
energy without entropy = 373.98497858 energy(sigma->0) = 373.99818771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707395E+03 (-0.3581119E+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 = 1066.11670933
-Hartree energ DENC = -2857.69377900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04257215
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148865
eigenvalues EBANDS = -637.92654561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26526352 eV
energy without entropy = 3.26377487 energy(sigma->0) = 3.26476731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9999839E+02 (-0.9966894E+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 = 1066.11670933
-Hartree energ DENC = -2857.69377900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04257215
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01434752
eigenvalues EBANDS = -737.93779823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73313024 eV
energy without entropy = -96.74747775 energy(sigma->0) = -96.73791274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533088E+01 (-0.4522423E+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 = 1066.11670933
-Hartree energ DENC = -2857.69377900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04257215
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01775892
eigenvalues EBANDS = -742.47429727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26621788 eV
energy without entropy = -101.28397680 energy(sigma->0) = -101.27213752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8873325E-01 (-0.8869194E-01)
number of electron 49.9999948 magnetization
augmentation part 2.7014431 magnetization
Broyden mixing:
rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01
rms(prec ) = 0.27730E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -2857.69377900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04257215
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01741362
eigenvalues EBANDS = -742.56268523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35495113 eV
energy without entropy = -101.37236475 energy(sigma->0) = -101.36075567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8676761E+01 (-0.3099718E+01)
number of electron 49.9999955 magnetization
augmentation part 2.1319057 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -2959.70727732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88747321
PAW double counting = 3153.96952908 -3092.36142332
entropy T*S EENTRO = 0.01727616
eigenvalues EBANDS = -637.23562841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67819007 eV
energy without entropy = -92.69546623 energy(sigma->0) = -92.68394879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8688428E+00 (-0.1725352E+00)
number of electron 49.9999956 magnetization
augmentation part 2.0464249 magnetization
Broyden mixing:
rms(total) = 0.47934E+00 rms(broyden)= 0.47927E+00
rms(prec ) = 0.58304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1130 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -2985.98403197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06684927
PAW double counting = 4864.91923035 -4803.43434329
entropy T*S EENTRO = 0.01513960
eigenvalues EBANDS = -612.14405176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80934728 eV
energy without entropy = -91.82448688 energy(sigma->0) = -91.81439381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3757728E+00 (-0.5443129E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0650610 magnetization
Broyden mixing:
rms(total) = 0.16261E+00 rms(broyden)= 0.16260E+00
rms(prec ) = 0.22138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1946 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3001.59167869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37372500
PAW double counting = 5633.06539601 -5571.59276752
entropy T*S EENTRO = 0.01385442
eigenvalues EBANDS = -597.45396421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43357447 eV
energy without entropy = -91.44742888 energy(sigma->0) = -91.43819260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8099557E-01 (-0.1315336E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0672876 magnetization
Broyden mixing:
rms(total) = 0.42307E-01 rms(broyden)= 0.42286E-01
rms(prec ) = 0.84979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
2.4335 1.0963 1.0963 1.6858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3017.28540435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37734705
PAW double counting = 5933.56228818 -5872.14232956
entropy T*S EENTRO = 0.01379141
eigenvalues EBANDS = -582.63013215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35257889 eV
energy without entropy = -91.36637030 energy(sigma->0) = -91.35717603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8194220E-02 (-0.4415796E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0567624 magnetization
Broyden mixing:
rms(total) = 0.29873E-01 rms(broyden)= 0.29861E-01
rms(prec ) = 0.52689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
2.4719 2.4719 0.9456 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3027.09777953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76302484
PAW double counting = 5945.56854604 -5884.16378850
entropy T*S EENTRO = 0.01410392
eigenvalues EBANDS = -573.18035198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34438467 eV
energy without entropy = -91.35848860 energy(sigma->0) = -91.34908598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4355773E-02 (-0.1172445E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0634272 magnetization
Broyden mixing:
rms(total) = 0.13079E-01 rms(broyden)= 0.13072E-01
rms(prec ) = 0.29046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
2.8079 1.9452 1.9452 0.9490 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3028.33000866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67623132
PAW double counting = 5868.50203161 -5807.05237554
entropy T*S EENTRO = 0.01405526
eigenvalues EBANDS = -571.91053497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34874045 eV
energy without entropy = -91.36279571 energy(sigma->0) = -91.35342553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3283771E-02 (-0.2944125E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0643586 magnetization
Broyden mixing:
rms(total) = 0.11398E-01 rms(broyden)= 0.11397E-01
rms(prec ) = 0.19405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7585
3.4938 2.5380 2.0152 0.9843 0.9843 1.1470 1.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3031.29233272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77018060
PAW double counting = 5882.89488701 -5821.44024808
entropy T*S EENTRO = 0.01400358
eigenvalues EBANDS = -569.05037514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35202422 eV
energy without entropy = -91.36602780 energy(sigma->0) = -91.35669208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.3481205E-02 (-0.1386194E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0619753 magnetization
Broyden mixing:
rms(total) = 0.40892E-02 rms(broyden)= 0.40861E-02
rms(prec ) = 0.86912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8376
4.3776 2.5500 2.1568 1.2937 0.9499 1.0482 1.1625 1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3032.85198802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78547580
PAW double counting = 5883.91980529 -5822.46639017
entropy T*S EENTRO = 0.01405359
eigenvalues EBANDS = -567.50832244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35550542 eV
energy without entropy = -91.36955901 energy(sigma->0) = -91.36018995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3015926E-02 (-0.5613090E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0612639 magnetization
Broyden mixing:
rms(total) = 0.37414E-02 rms(broyden)= 0.37395E-02
rms(prec ) = 0.59623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9073
5.4300 2.6755 2.2764 1.5031 0.9266 1.1076 1.1076 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3033.49548917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79403380
PAW double counting = 5890.07766792 -5828.62563899
entropy T*S EENTRO = 0.01409390
eigenvalues EBANDS = -566.87504935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35852135 eV
energy without entropy = -91.37261525 energy(sigma->0) = -91.36321932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1697188E-02 (-0.1459880E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0610153 magnetization
Broyden mixing:
rms(total) = 0.32436E-02 rms(broyden)= 0.32433E-02
rms(prec ) = 0.46135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0045
6.3359 2.8738 2.3874 2.0034 1.1746 1.1746 0.9531 0.9531 1.0947 1.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3033.67016273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79559900
PAW double counting = 5890.49080741 -5829.03997170
entropy T*S EENTRO = 0.01407327
eigenvalues EBANDS = -566.70242432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36021854 eV
energy without entropy = -91.37429181 energy(sigma->0) = -91.36490963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1339341E-02 (-0.3312080E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0623105 magnetization
Broyden mixing:
rms(total) = 0.19391E-02 rms(broyden)= 0.19369E-02
rms(prec ) = 0.26796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0308
6.8976 3.2542 2.5519 1.9856 1.1584 1.1584 1.2774 0.9480 0.9480 1.0799
1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3033.53097047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78156910
PAW double counting = 5884.23548013 -5822.78190627
entropy T*S EENTRO = 0.01405315
eigenvalues EBANDS = -566.83164404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36155788 eV
energy without entropy = -91.37561103 energy(sigma->0) = -91.36624226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3705605E-03 (-0.6768680E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0621102 magnetization
Broyden mixing:
rms(total) = 0.11135E-02 rms(broyden)= 0.11130E-02
rms(prec ) = 0.14680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0383
7.0708 3.5822 2.6571 2.2800 1.7426 1.1088 1.1088 1.1058 1.1058 0.9144
0.9144 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3033.56570223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78360777
PAW double counting = 5885.68033021 -5824.22755355
entropy T*S EENTRO = 0.01407656
eigenvalues EBANDS = -566.79854772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36192844 eV
energy without entropy = -91.37600500 energy(sigma->0) = -91.36662063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2345917E-03 (-0.3928344E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0620273 magnetization
Broyden mixing:
rms(total) = 0.99727E-03 rms(broyden)= 0.99704E-03
rms(prec ) = 0.12348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0454
7.3126 4.1667 2.6715 2.4090 1.8622 1.1620 1.1620 1.0766 1.0766 0.9245
0.8908 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3033.52621435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78184900
PAW double counting = 5885.12441243 -5823.67136602
entropy T*S EENTRO = 0.01407793
eigenvalues EBANDS = -566.83678254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36216303 eV
energy without entropy = -91.37624096 energy(sigma->0) = -91.36685567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4768844E-04 (-0.7523013E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0618708 magnetization
Broyden mixing:
rms(total) = 0.43611E-03 rms(broyden)= 0.43592E-03
rms(prec ) = 0.57235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
7.4628 4.2302 2.7102 2.4110 1.8006 1.0604 1.0604 1.1879 1.1879 1.1058
1.1058 0.9482 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3033.53475333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78261637
PAW double counting = 5885.92294898 -5824.47023081
entropy T*S EENTRO = 0.01407225
eigenvalues EBANDS = -566.82872472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36221072 eV
energy without entropy = -91.37628297 energy(sigma->0) = -91.36690147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3280311E-04 (-0.1254115E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0619549 magnetization
Broyden mixing:
rms(total) = 0.41105E-03 rms(broyden)= 0.41057E-03
rms(prec ) = 0.52777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0203
7.7885 4.6097 2.6978 2.5461 1.8037 1.5824 1.0138 1.0138 1.1663 1.1663
1.1339 1.1339 0.9373 0.9373 0.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3033.52671620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78215236
PAW double counting = 5885.83834000 -5824.38552194
entropy T*S EENTRO = 0.01406551
eigenvalues EBANDS = -566.83642378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36224352 eV
energy without entropy = -91.37630903 energy(sigma->0) = -91.36693202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1279789E-04 (-0.2820751E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0619212 magnetization
Broyden mixing:
rms(total) = 0.34184E-03 rms(broyden)= 0.34182E-03
rms(prec ) = 0.43384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9838
7.8835 4.6595 2.7431 2.5591 1.8640 1.8640 1.0497 1.0497 1.0853 1.0853
1.1080 1.1080 0.9327 0.9327 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3033.53231103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78255157
PAW double counting = 5886.18584534 -5824.73321230
entropy T*S EENTRO = 0.01406809
eigenvalues EBANDS = -566.83105851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36225632 eV
energy without entropy = -91.37632441 energy(sigma->0) = -91.36694568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4307533E-05 (-0.1512926E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0619212 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11670933
-Hartree energ DENC = -3033.53395316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78264192
PAW double counting = 5886.36530333 -5824.91273413
entropy T*S EENTRO = 0.01407041
eigenvalues EBANDS = -566.82944952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36226063 eV
energy without entropy = -91.37633104 energy(sigma->0) = -91.36695076
--------------------------------------------------------------------------------------------------------
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 -79.7015 2 -79.6890 3 -79.7465 4 -79.7585 5 -93.1575
6 -93.1334 7 -93.1998 8 -93.1301 9 -39.6916 10 -39.6667
11 -39.6760 12 -39.6304 13 -39.7249 14 -39.7247 15 -40.4479
16 -39.6450 17 -39.6437 18 -40.4503
E-fermi : -5.7129 XC(G=0): -2.6012 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3215 2.00000
2 -23.8015 2.00000
3 -23.7917 2.00000
4 -23.2496 2.00000
5 -14.3004 2.00000
6 -13.1110 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.765 -0.039 -0.019 0.001 0.049 0.023 -0.002
-16.765 20.572 0.050 0.024 -0.002 -0.063 -0.030 0.002
-0.039 0.050 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.001 -0.002 -0.037 0.064 -10.349 0.050 -0.086 12.794
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0.023 -0.030 -0.017 12.668 -0.086 0.023 -15.568 0.115
-0.002 0.002 0.050 -0.086 12.794 -0.067 0.115 -15.738
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.136 0.062 -0.004 0.055 0.025 -0.002
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0.136 0.127 2.260 -0.030 0.074 0.276 -0.018 0.051
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-0.002 -0.001 0.051 -0.087 0.415 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 118.81238 1224.94663 -277.64440 -35.47364 -37.89326 -736.40735
Hartree 817.96771 1675.42849 540.13162 -32.40316 -24.44355 -475.08928
E(xc) -204.54281 -203.95261 -204.77322 0.04892 -0.09874 -0.67017
Local -1515.73462 -3458.22620 -851.38008 70.14656 58.67170 1185.54774
n-local 14.86920 14.04968 15.17687 -0.35356 0.45006 1.00639
augment 7.63121 6.97174 7.94790 -0.00401 0.04281 0.80469
Kinetic 750.38761 730.33080 759.85070 -1.93575 3.26439 24.60003
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0762722 -2.9184136 -3.1575564 0.0253387 -0.0065893 -0.2079457
in kB -4.9287336 -4.6758160 -5.0589652 0.0405971 -0.0105573 -0.3331659
external PRESSURE = -4.8878383 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
-----------------------------------------------------------------------------------------------
-.342E+02 0.183E+03 0.578E+02 0.348E+02 -.199E+03 -.654E+02 -.722E+00 0.159E+02 0.767E+01 0.319E-04 -.140E-04 0.258E-04
-.127E+03 -.443E+02 0.163E+03 0.132E+03 0.459E+02 -.181E+03 -.434E+01 -.168E+01 0.184E+02 0.997E-04 0.281E-03 -.541E-03
0.821E+02 0.573E+02 -.189E+03 -.796E+02 -.628E+02 0.208E+03 -.255E+01 0.568E+01 -.192E+02 -.359E-04 0.738E-04 0.686E-03
0.882E+02 -.157E+03 0.149E+02 -.100E+03 0.166E+03 -.228E+02 0.120E+02 -.946E+01 0.794E+01 -.140E-04 0.177E-03 0.589E-04
0.113E+03 0.139E+03 -.171E+02 -.116E+03 -.142E+03 0.171E+02 0.276E+01 0.227E+01 -.341E-01 -.349E-03 0.304E-03 0.557E-03
-.166E+03 0.798E+02 0.406E+02 0.169E+03 -.811E+02 -.405E+02 -.324E+01 0.135E+01 -.123E+00 0.196E-03 0.685E-03 -.289E-03
0.106E+03 -.908E+02 -.131E+03 -.108E+03 0.926E+02 0.133E+03 0.172E+01 -.186E+01 -.221E+01 0.184E-03 -.268E-03 -.238E-04
-.764E+02 -.155E+03 0.585E+02 0.779E+02 0.158E+03 -.592E+02 -.145E+01 -.291E+01 0.644E+00 -.266E-04 -.398E-03 -.625E-04
0.907E+01 0.410E+02 -.308E+02 -.903E+01 -.436E+02 0.328E+02 -.370E-01 0.257E+01 -.194E+01 -.498E-04 -.642E-04 0.729E-04
0.452E+02 0.153E+02 0.269E+02 -.476E+02 -.154E+02 -.289E+02 0.242E+01 0.745E-01 0.203E+01 -.698E-04 0.377E-05 0.165E-04
-.291E+02 0.258E+02 0.397E+02 0.303E+02 -.272E+02 -.423E+02 -.115E+01 0.147E+01 0.262E+01 0.548E-04 0.130E-05 -.971E-04
-.454E+02 0.861E+01 -.282E+02 0.474E+02 -.857E+01 0.306E+02 -.209E+01 -.568E-01 -.233E+01 0.622E-04 0.486E-04 0.429E-04
0.506E+02 -.167E+02 -.871E+01 -.537E+02 0.173E+02 0.842E+01 0.310E+01 -.651E+00 0.303E+00 -.176E-04 -.849E-05 0.516E-04
-.625E+01 -.238E+02 -.486E+02 0.746E+01 0.249E+02 0.512E+02 -.123E+01 -.120E+01 -.268E+01 0.180E-04 0.219E-04 0.441E-04
0.314E+00 -.132E+02 0.203E+02 0.206E+01 0.169E+02 -.231E+02 -.231E+01 -.363E+01 0.274E+01 0.459E-04 -.203E-04 0.259E-04
0.319E+01 -.321E+02 0.428E+02 -.398E+01 0.338E+02 -.454E+02 0.818E+00 -.166E+01 0.263E+01 0.230E-04 0.245E-04 -.421E-04
-.390E+02 -.329E+02 -.184E+02 0.411E+02 0.344E+02 0.201E+02 -.218E+01 -.147E+01 -.172E+01 -.274E-04 0.516E-06 0.772E-05
0.216E+02 0.687E+01 -.435E+01 -.240E+02 -.106E+02 0.715E+01 0.232E+01 0.367E+01 -.272E+01 0.589E-04 -.327E-05 0.380E-04
-----------------------------------------------------------------------------------------------
-.384E+01 -.845E+01 -.120E+02 -.131E-12 -.338E-13 -.187E-13 0.382E+01 0.843E+01 0.120E+02 0.184E-03 0.846E-03 0.572E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72280 2.15446 4.93711 -0.146131 -0.029095 0.084984
5.69726 4.51960 4.02749 -0.004422 -0.115445 0.041781
3.22802 3.49009 6.76551 -0.018365 0.158928 0.040308
3.75597 5.78646 5.43211 -0.098802 -0.034630 0.080616
3.33096 2.15016 5.81824 0.103843 -0.053550 -0.089913
6.05932 2.96880 4.44966 0.064316 0.097998 -0.050117
2.99890 5.12237 6.73142 0.030086 -0.038185 -0.039006
5.11280 5.97068 4.52811 0.076205 0.069343 -0.084820
3.34640 0.96644 6.71323 0.001669 0.010053 0.008027
2.18542 2.11934 4.86613 0.000598 -0.006968 0.009032
6.59278 2.28972 3.24194 -0.006243 -0.000577 0.014985
7.05302 2.99678 5.56232 -0.013509 -0.018178 -0.009934
1.54868 5.42461 6.59284 0.015539 -0.012305 0.013063
3.57362 5.68182 7.98513 -0.015958 -0.028858 -0.008556
3.17132 9.10616 4.30054 0.065216 0.117113 -0.092132
4.73993 6.74003 3.31406 0.031083 0.000800 0.024726
6.15048 6.66499 5.34574 -0.013829 -0.017134 -0.021886
2.83318 8.57264 4.69898 -0.071294 -0.099312 0.078844
-----------------------------------------------------------------------------------
total drift: -0.022968 -0.019758 0.016987
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3622606279 eV
energy without entropy= -91.3763310391 energy(sigma->0) = -91.36695076
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.972 0.005 4.213
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.672 0.954 0.304 1.931
6 0.671 0.955 0.306 1.933
7 0.672 0.954 0.303 1.929
8 0.672 0.957 0.308 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.857
User time (sec): 157.585
System time (sec): 1.272
Elapsed time (sec): 159.155
Maximum memory used (kb): 894176.
Average memory used (kb): N/A
Minor page faults: 171995
Major page faults: 0
Voluntary context switches: 4088