./iterations/neb0_image09_iter264_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:49:38
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 0.473 0.213 0.495- 6 1.64 5 1.64
2 0.571 0.450 0.408- 8 1.64 6 1.65
3 0.323 0.351 0.674- 5 1.64 7 1.65
4 0.375 0.581 0.541- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.607 0.294 0.446- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.301 0.514 0.672- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.098 0.674- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.49
12 0.707 0.293 0.557- 6 1.49
13 0.156 0.545 0.660- 7 1.49
14 0.360 0.567 0.797- 7 1.49
15 0.314 0.918 0.436- 18 0.75
16 0.477 0.672 0.329- 8 1.48
17 0.615 0.668 0.533- 8 1.49
18 0.277 0.860 0.464- 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)
0.472558140 0.213314010 0.494645790
0.570578000 0.450358480 0.408182840
0.322734730 0.350537790 0.673582010
0.374672230 0.580596060 0.541218270
0.333154950 0.214761420 0.581857120
0.606711200 0.294349020 0.446418270
0.300571090 0.513762310 0.671621440
0.512133890 0.596961040 0.452544390
0.334194850 0.098181840 0.673698560
0.219043130 0.209874090 0.486281050
0.658761370 0.228366880 0.323867270
0.706739170 0.292849760 0.557069860
0.155657070 0.544786360 0.659941500
0.359564480 0.566994630 0.797353840
0.313875260 0.917762930 0.435673270
0.476756980 0.671656250 0.329177690
0.615182020 0.667878780 0.533483830
0.277197620 0.859526270 0.464440660
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)
0.47255814 0.21331401 0.49464579
0.57057800 0.45035848 0.40818284
0.32273473 0.35053779 0.67358201
0.37467223 0.58059606 0.54121827
0.33315495 0.21476142 0.58185712
0.60671120 0.29434902 0.44641827
0.30057109 0.51376231 0.67162144
0.51213389 0.59696104 0.45254439
0.33419485 0.09818184 0.67369856
0.21904313 0.20987409 0.48628105
0.65876137 0.22836688 0.32386727
0.70673917 0.29284976 0.55706986
0.15565707 0.54478636 0.65994150
0.35956448 0.56699463 0.79735384
0.31387526 0.91776293 0.43567327
0.47675698 0.67165625 0.32917769
0.61518202 0.66787878 0.53348383
0.27719762 0.85952627 0.46444066
position of ions in cartesian coordinates (Angst):
4.72558140 2.13314010 4.94645790
5.70578000 4.50358480 4.08182840
3.22734730 3.50537790 6.73582010
3.74672230 5.80596060 5.41218270
3.33154950 2.14761420 5.81857120
6.06711200 2.94349020 4.46418270
3.00571090 5.13762310 6.71621440
5.12133890 5.96961040 4.52544390
3.34194850 0.98181840 6.73698560
2.19043130 2.09874090 4.86281050
6.58761370 2.28366880 3.23867270
7.06739170 2.92849760 5.57069860
1.55657070 5.44786360 6.59941500
3.59564480 5.66994630 7.97353840
3.13875260 9.17762930 4.35673270
4.76756980 6.71656250 3.29177690
6.15182020 6.67878780 5.33483830
2.77197620 8.59526270 4.64440660
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1349
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3741798E+03 (-0.1428218E+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 = 1068.74157294
-Hartree energ DENC = -2859.89128069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05514303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02021449
eigenvalues EBANDS = -267.47071582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.17975194 eV
energy without entropy = 374.15953745 energy(sigma->0) = 374.17301378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708751E+03 (-0.3582025E+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 = 1068.74157294
-Hartree energ DENC = -2859.89128069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05514303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145313
eigenvalues EBANDS = -638.32705807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30464833 eV
energy without entropy = 3.30319520 energy(sigma->0) = 3.30416396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001719E+03 (-0.9984742E+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 = 1068.74157294
-Hartree energ DENC = -2859.89128069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05514303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01426743
eigenvalues EBANDS = -738.51173483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86721412 eV
energy without entropy = -96.88148155 energy(sigma->0) = -96.87196993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4433871E+01 (-0.4423526E+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 = 1068.74157294
-Hartree energ DENC = -2859.89128069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05514303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01750618
eigenvalues EBANDS = -742.94884507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30108561 eV
energy without entropy = -101.31859180 energy(sigma->0) = -101.30692101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8590986E-01 (-0.8587335E-01)
number of electron 50.0000040 magnetization
augmentation part 2.7045627 magnetization
Broyden mixing:
rms(total) = 0.22737E+01 rms(broyden)= 0.22728E+01
rms(prec ) = 0.27777E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -2859.89128069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05514303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01715917
eigenvalues EBANDS = -743.03440792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38699547 eV
energy without entropy = -101.40415464 energy(sigma->0) = -101.39271520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8701446E+01 (-0.3105393E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1352963 magnetization
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11915E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -2962.12019306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90932179
PAW double counting = 3159.09429739 -3097.49271901
entropy T*S EENTRO = 0.01764058
eigenvalues EBANDS = -637.47062142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68554960 eV
energy without entropy = -92.70319018 energy(sigma->0) = -92.69142980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8732545E+00 (-0.1727587E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0493156 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1133 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -2988.56048743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09939926
PAW double counting = 4879.08961475 -4817.61523242
entropy T*S EENTRO = 0.01539828
eigenvalues EBANDS = -612.21771168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81229510 eV
energy without entropy = -91.82769338 energy(sigma->0) = -91.81742786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763792E+00 (-0.5428211E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0677190 magnetization
Broyden mixing:
rms(total) = 0.16287E+00 rms(broyden)= 0.16286E+00
rms(prec ) = 0.22166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1946 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3004.18593182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40717506
PAW double counting = 5649.65024572 -5588.18916384
entropy T*S EENTRO = 0.01401554
eigenvalues EBANDS = -597.50898066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43591585 eV
energy without entropy = -91.44993140 energy(sigma->0) = -91.44058770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8109763E-01 (-0.1326008E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0701582 magnetization
Broyden mixing:
rms(total) = 0.42293E-01 rms(broyden)= 0.42272E-01
rms(prec ) = 0.84981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
2.4359 1.0973 1.0973 1.6906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3019.89102855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41187372
PAW double counting = 5951.30915040 -5889.90061257
entropy T*S EENTRO = 0.01398285
eigenvalues EBANDS = -582.67490822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35481822 eV
energy without entropy = -91.36880107 energy(sigma->0) = -91.35947917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8184135E-02 (-0.4508003E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0593669 magnetization
Broyden mixing:
rms(total) = 0.30285E-01 rms(broyden)= 0.30273E-01
rms(prec ) = 0.52932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
2.4824 2.4824 0.9483 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3029.78361902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80077550
PAW double counting = 5963.10475811 -5901.71169908
entropy T*S EENTRO = 0.01432867
eigenvalues EBANDS = -573.14790240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34663409 eV
energy without entropy = -91.36096276 energy(sigma->0) = -91.35141031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4550021E-02 (-0.1299352E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0667546 magnetization
Broyden mixing:
rms(total) = 0.13978E-01 rms(broyden)= 0.13969E-01
rms(prec ) = 0.29449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6657
2.8139 1.9613 1.9613 0.9451 1.1565 1.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3030.91171828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70598430
PAW double counting = 5884.25805833 -5822.81773969
entropy T*S EENTRO = 0.01426182
eigenvalues EBANDS = -571.97675474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35118411 eV
energy without entropy = -91.36544593 energy(sigma->0) = -91.35593805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3086938E-02 (-0.2885571E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0672380 magnetization
Broyden mixing:
rms(total) = 0.11266E-01 rms(broyden)= 0.11265E-01
rms(prec ) = 0.19257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7841
3.6182 2.5283 2.0665 1.1536 1.1536 0.9639 1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3033.92368851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80539537
PAW double counting = 5901.06257610 -5839.61929024
entropy T*S EENTRO = 0.01424324
eigenvalues EBANDS = -569.07023116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35427105 eV
energy without entropy = -91.36851429 energy(sigma->0) = -91.35901880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3564863E-02 (-0.1791037E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0643032 magnetization
Broyden mixing:
rms(total) = 0.42093E-02 rms(broyden)= 0.42050E-02
rms(prec ) = 0.85656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8817
4.5183 2.5650 2.1761 1.5131 0.9607 1.0102 1.1553 1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3035.61305337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82668400
PAW double counting = 5903.46628613 -5842.02548767
entropy T*S EENTRO = 0.01430007
eigenvalues EBANDS = -567.40328921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35783591 eV
energy without entropy = -91.37213599 energy(sigma->0) = -91.36260260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3336973E-02 (-0.5509449E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0644725 magnetization
Broyden mixing:
rms(total) = 0.29394E-02 rms(broyden)= 0.29377E-02
rms(prec ) = 0.50152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9428
5.6083 2.6942 2.3128 1.6476 0.9255 1.0700 1.0700 1.0782 1.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3036.10109297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82572601
PAW double counting = 5906.95491257 -5845.51400395
entropy T*S EENTRO = 0.01431866
eigenvalues EBANDS = -566.91775734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36117288 eV
energy without entropy = -91.37549154 energy(sigma->0) = -91.36594577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1412323E-02 (-0.1327375E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0640155 magnetization
Broyden mixing:
rms(total) = 0.29788E-02 rms(broyden)= 0.29784E-02
rms(prec ) = 0.42608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
6.1461 2.7467 2.1558 2.0944 0.9493 0.9493 1.2282 1.2282 1.1630 1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3036.29269333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83019092
PAW double counting = 5908.21287910 -5846.77370547
entropy T*S EENTRO = 0.01431488
eigenvalues EBANDS = -566.73029545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36258521 eV
energy without entropy = -91.37690009 energy(sigma->0) = -91.36735684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1272681E-02 (-0.2995749E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0650494 magnetization
Broyden mixing:
rms(total) = 0.18810E-02 rms(broyden)= 0.18789E-02
rms(prec ) = 0.26074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
6.8366 3.2097 2.5312 2.0122 1.1583 1.1583 1.1745 0.9375 0.9375 1.0222
1.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3036.13926526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81671258
PAW double counting = 5901.58750825 -5840.14553440
entropy T*S EENTRO = 0.01429335
eigenvalues EBANDS = -566.87429655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36385789 eV
energy without entropy = -91.37815123 energy(sigma->0) = -91.36862234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2385742E-03 (-0.3643291E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0650042 magnetization
Broyden mixing:
rms(total) = 0.12748E-02 rms(broyden)= 0.12746E-02
rms(prec ) = 0.16909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0132
7.1062 3.4734 2.5870 2.1289 1.6189 1.1309 1.1309 1.1399 1.1399 0.9382
0.9382 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3036.16939636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81800196
PAW double counting = 5903.14826963 -5841.70693381
entropy T*S EENTRO = 0.01430200
eigenvalues EBANDS = -566.84506402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36409646 eV
energy without entropy = -91.37839846 energy(sigma->0) = -91.36886380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2483577E-03 (-0.5558764E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0648636 magnetization
Broyden mixing:
rms(total) = 0.99219E-03 rms(broyden)= 0.99137E-03
rms(prec ) = 0.12656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0279
7.2552 4.0766 2.5307 2.5307 1.8432 1.1433 1.1433 1.0614 1.0614 0.9069
0.9069 0.9516 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3036.14558201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81719876
PAW double counting = 5903.15012091 -5841.70873420
entropy T*S EENTRO = 0.01430935
eigenvalues EBANDS = -566.86838177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36434482 eV
energy without entropy = -91.37865417 energy(sigma->0) = -91.36911460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8572293E-04 (-0.8323629E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0647945 magnetization
Broyden mixing:
rms(total) = 0.50364E-03 rms(broyden)= 0.50359E-03
rms(prec ) = 0.65487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0482
7.6576 4.4087 2.7252 2.3978 1.9370 1.0595 1.0595 1.1693 1.1693 1.1573
1.1573 0.9377 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3036.13272301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81687325
PAW double counting = 5903.34341307 -5841.90214700
entropy T*S EENTRO = 0.01430677
eigenvalues EBANDS = -566.88087776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36443054 eV
energy without entropy = -91.37873731 energy(sigma->0) = -91.36919947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3223209E-04 (-0.1457143E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0646905 magnetization
Broyden mixing:
rms(total) = 0.33655E-03 rms(broyden)= 0.33587E-03
rms(prec ) = 0.44181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9822
7.6902 4.5295 2.6981 2.4887 1.8812 0.9991 0.9991 1.1730 1.1730 1.1145
1.1145 1.1636 0.9304 0.9304 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3036.14883772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81798513
PAW double counting = 5903.81541573 -5842.37439865
entropy T*S EENTRO = 0.01430413
eigenvalues EBANDS = -566.86565553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36446278 eV
energy without entropy = -91.37876691 energy(sigma->0) = -91.36923082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1240370E-04 (-0.2214598E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0646958 magnetization
Broyden mixing:
rms(total) = 0.24017E-03 rms(broyden)= 0.24014E-03
rms(prec ) = 0.31085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0263
7.8769 4.7830 2.6885 2.6885 2.0217 1.6402 1.0472 1.0472 1.2907 1.2907
1.1451 1.1451 0.9562 0.9562 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3036.14406369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81764370
PAW double counting = 5903.73971118 -5842.29866868
entropy T*S EENTRO = 0.01430509
eigenvalues EBANDS = -566.87012692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36447518 eV
energy without entropy = -91.37878027 energy(sigma->0) = -91.36924354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.7809534E-05 (-0.2205609E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0646958 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.74157294
-Hartree energ DENC = -3036.14407833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81767701
PAW double counting = 5903.79753515 -5842.35650454
entropy T*S EENTRO = 0.01430617
eigenvalues EBANDS = -566.87014259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36448299 eV
energy without entropy = -91.37878916 energy(sigma->0) = -91.36925171
--------------------------------------------------------------------------------------------------------
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 -79.6941 2 -79.7092 3 -79.7310 4 -79.7502 5 -93.1356
6 -93.1487 7 -93.1777 8 -93.1416 9 -39.6728 10 -39.6534
11 -39.6795 12 -39.6410 13 -39.7154 14 -39.7115 15 -40.4474
16 -39.6648 17 -39.6596 18 -40.4484
E-fermi : -5.7105 XC(G=0): -2.6030 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3246 2.00000
2 -23.8021 2.00000
3 -23.7919 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.570 0.050 0.024 -0.002 -0.063 -0.030 0.003
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-0.019 0.024 0.012 -10.252 0.064 -0.016 12.664 -0.086
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-0.002 0.003 0.049 -0.086 12.793 -0.065 0.115 -15.737
total augmentation occupancy for first ion, spin component: 1
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0.138 0.128 2.261 -0.028 0.072 0.276 -0.017 0.050
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-0.003 -0.001 0.050 -0.087 0.417 0.014 -0.024 0.079
------------------------ 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 136.36711 1245.40072 -313.02836 -39.65157 -35.06434 -728.96499
Hartree 831.25983 1688.90370 515.97758 -34.73141 -23.21102 -471.06598
E(xc) -204.57246 -203.94974 -204.87248 0.05474 -0.07561 -0.65054
Local -1546.07075 -3490.61280 -793.83081 76.80498 55.40790 1174.80223
n-local 14.84595 13.70222 15.33129 -0.41727 0.24498 0.95289
augment 7.63171 6.98106 8.00447 0.00437 0.04667 0.78387
Kinetic 750.04593 729.22393 761.85718 -1.92522 2.76922 23.89325
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9596334 -2.8178674 -3.0280682 0.1386206 0.1178088 -0.2492807
in kB -4.7418575 -4.5147232 -4.8515023 0.2220949 0.1887506 -0.3993918
external PRESSURE = -4.7026943 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.184E+03 0.575E+02 0.353E+02 -.200E+03 -.651E+02 -.776E+00 0.161E+02 0.760E+01 0.355E-04 -.755E-04 -.205E-04
-.131E+03 -.436E+02 0.155E+03 0.135E+03 0.449E+02 -.171E+03 -.432E+01 -.146E+01 0.165E+02 0.489E-04 0.153E-03 -.609E-04
0.844E+02 0.551E+02 -.186E+03 -.820E+02 -.602E+02 0.204E+03 -.241E+01 0.524E+01 -.185E+02 0.322E-05 0.148E-04 0.347E-03
0.903E+02 -.159E+03 0.192E+02 -.103E+03 0.169E+03 -.277E+02 0.125E+02 -.985E+01 0.858E+01 0.197E-03 0.191E-04 0.944E-04
0.114E+03 0.139E+03 -.188E+02 -.117E+03 -.141E+03 0.187E+02 0.263E+01 0.223E+01 -.176E-01 0.273E-03 0.196E-03 0.839E-04
-.166E+03 0.803E+02 0.421E+02 0.169E+03 -.817E+02 -.420E+02 -.318E+01 0.153E+01 -.130E+00 -.292E-03 -.163E-03 0.795E-04
0.106E+03 -.912E+02 -.132E+03 -.107E+03 0.929E+02 0.135E+03 0.163E+01 -.185E+01 -.222E+01 0.439E-04 -.295E-03 0.230E-03
-.770E+02 -.155E+03 0.609E+02 0.786E+02 0.158E+03 -.616E+02 -.161E+01 -.290E+01 0.666E+00 0.679E-04 0.547E-04 -.451E-04
0.925E+01 0.406E+02 -.317E+02 -.923E+01 -.431E+02 0.337E+02 -.265E-01 0.253E+01 -.199E+01 -.119E-04 -.311E-04 0.351E-04
0.451E+02 0.155E+02 0.269E+02 -.475E+02 -.156E+02 -.290E+02 0.242E+01 0.112E+00 0.203E+01 -.930E-05 0.490E-05 0.118E-04
-.287E+02 0.252E+02 0.402E+02 0.298E+02 -.266E+02 -.429E+02 -.112E+01 0.142E+01 0.265E+01 0.636E-05 -.204E-04 -.531E-04
-.452E+02 0.959E+01 -.280E+02 0.473E+02 -.962E+01 0.303E+02 -.211E+01 0.401E-01 -.233E+01 0.102E-04 0.195E-04 0.385E-04
0.505E+02 -.169E+02 -.934E+01 -.536E+02 0.175E+02 0.910E+01 0.311E+01 -.668E+00 0.256E+00 -.181E-04 -.103E-04 0.582E-04
-.679E+01 -.233E+02 -.489E+02 0.805E+01 0.244E+02 0.516E+02 -.126E+01 -.113E+01 -.270E+01 0.119E-04 0.129E-04 0.472E-04
-.268E+00 -.131E+02 0.171E+02 0.287E+01 0.172E+02 -.192E+02 -.252E+01 -.398E+01 0.199E+01 0.379E-04 -.201E-04 0.239E-04
0.257E+01 -.315E+02 0.434E+02 -.332E+01 0.332E+02 -.460E+02 0.776E+00 -.162E+01 0.268E+01 0.180E-04 0.372E-04 -.380E-04
-.388E+02 -.332E+02 -.181E+02 0.410E+02 0.347E+02 0.198E+02 -.218E+01 -.151E+01 -.171E+01 -.230E-04 0.732E-05 0.888E-05
0.225E+02 0.886E+01 -.935E+00 -.251E+02 -.130E+02 0.297E+01 0.252E+01 0.401E+01 -.197E+01 0.588E-04 0.185E-04 0.210E-04
-----------------------------------------------------------------------------------------------
-.409E+01 -.826E+01 -.114E+02 -.167E-12 0.551E-13 -.320E-13 0.407E+01 0.824E+01 0.114E+02 0.458E-03 -.776E-04 0.862E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72558 2.13314 4.94646 -0.067892 -0.043071 0.025708
5.70578 4.50358 4.08183 0.063054 -0.148978 -0.005274
3.22735 3.50538 6.73582 -0.029143 0.142379 0.057788
3.74672 5.80596 5.41218 -0.007295 0.033747 0.018661
3.33155 2.14761 5.81857 0.047980 -0.061772 -0.058663
6.06711 2.94349 4.46418 0.021307 0.097551 -0.043444
3.00571 5.13762 6.71621 0.000299 -0.096907 -0.000803
5.12134 5.96961 4.52544 -0.006423 0.045752 -0.027977
3.34195 0.98182 6.73699 -0.003625 0.005055 0.009557
2.19043 2.09874 4.86281 -0.009142 -0.009929 0.002730
6.58761 2.28367 3.23867 -0.018033 0.016149 0.025325
7.06739 2.92850 5.57070 -0.006872 0.013777 -0.017652
1.55657 5.44786 6.59942 -0.004596 -0.004044 0.010002
3.59564 5.66995 7.97354 -0.000876 0.014098 -0.008065
3.13875 9.17763 4.35673 0.087315 0.145715 -0.086254
4.76757 6.71656 3.29178 0.023740 -0.015834 0.015021
6.15182 6.67879 5.33484 -0.001842 0.005598 0.013531
2.77198 8.59526 4.64441 -0.087956 -0.139287 0.069809
-----------------------------------------------------------------------------------
total drift: -0.017453 -0.016585 0.010136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3644829892 eV
energy without entropy= -91.3787891604 energy(sigma->0) = -91.36925171
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.235 2.977 0.005 4.216
3 1.236 2.973 0.005 4.214
4 1.236 2.976 0.005 4.216
5 0.673 0.956 0.307 1.936
6 0.671 0.954 0.306 1.931
7 0.673 0.956 0.305 1.933
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 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 155.909
User time (sec): 155.073
System time (sec): 0.836
Elapsed time (sec): 156.057
Maximum memory used (kb): 889916.
Average memory used (kb): N/A
Minor page faults: 168914
Major page faults: 0
Voluntary context switches: 2132