iterations/neb0_image07_iter136_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:49:38
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 0.470 0.231 0.492- 5 1.64 6 1.64
2 0.583 0.467 0.413- 8 1.64 6 1.65
3 0.318 0.352 0.679- 5 1.65 7 1.65
4 0.361 0.569 0.525- 7 1.63 8 1.65
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.308 0.449- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.296 0.514 0.665- 13 1.48 14 1.49 4 1.63 3 1.65
8 0.502 0.605 0.447- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.332 0.099 0.660- 5 1.48
10 0.216 0.220 0.483- 5 1.49
11 0.660 0.239 0.327- 6 1.49
12 0.706 0.303 0.562- 6 1.49
13 0.151 0.544 0.660- 7 1.48
14 0.364 0.580 0.780- 7 1.49
15 0.349 0.851 0.456- 18 0.74
16 0.460 0.674 0.322- 8 1.48
17 0.588 0.692 0.532- 8 1.49
18 0.316 0.801 0.499- 15 0.74
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)
0.470055500 0.230650200 0.492434150
0.582838580 0.467356980 0.412709050
0.318319300 0.351764190 0.679463100
0.361136080 0.568653700 0.525380260
0.330134370 0.222368390 0.578223140
0.608275770 0.308164880 0.448717300
0.296145100 0.514411390 0.665066700
0.501976270 0.605261090 0.447373370
0.332304120 0.099083940 0.660091690
0.215889140 0.220272200 0.482683910
0.659694470 0.238696500 0.327384130
0.705793630 0.303300950 0.561841740
0.150765340 0.544209220 0.659961820
0.364092430 0.580339000 0.779991700
0.348537300 0.851425740 0.456200520
0.459954490 0.673625820 0.322466040
0.587947550 0.691947850 0.531920760
0.316226620 0.800985840 0.499148530
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)
0.47005550 0.23065020 0.49243415
0.58283858 0.46735698 0.41270905
0.31831930 0.35176419 0.67946310
0.36113608 0.56865370 0.52538026
0.33013437 0.22236839 0.57822314
0.60827577 0.30816488 0.44871730
0.29614510 0.51441139 0.66506670
0.50197627 0.60526109 0.44737337
0.33230412 0.09908394 0.66009169
0.21588914 0.22027220 0.48268391
0.65969447 0.23869650 0.32738413
0.70579363 0.30330095 0.56184174
0.15076534 0.54420922 0.65996182
0.36409243 0.58033900 0.77999170
0.34853730 0.85142574 0.45620052
0.45995449 0.67362582 0.32246604
0.58794755 0.69194785 0.53192076
0.31622662 0.80098584 0.49914853
position of ions in cartesian coordinates (Angst):
4.70055500 2.30650200 4.92434150
5.82838580 4.67356980 4.12709050
3.18319300 3.51764190 6.79463100
3.61136080 5.68653700 5.25380260
3.30134370 2.22368390 5.78223140
6.08275770 3.08164880 4.48717300
2.96145100 5.14411390 6.65066700
5.01976270 6.05261090 4.47373370
3.32304120 0.99083940 6.60091690
2.15889140 2.20272200 4.82683910
6.59694470 2.38696500 3.27384130
7.05793630 3.03300950 5.61841740
1.50765340 5.44209220 6.59961820
3.64092430 5.80339000 7.79991700
3.48537300 8.51425740 4.56200520
4.59954490 6.73625820 3.22466040
5.87947550 6.91947850 5.31920760
3.16226620 8.00985840 4.99148530
--------------------------------------------------------------------------------------------------------
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 1350
Maximum index for augmentation-charges 4059 (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) : 0.3761299E+03 (-0.1428380E+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 = 1106.56089909
-Hartree energ DENC = -2897.05934129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25686294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01003872
eigenvalues EBANDS = -266.34332428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.12987573 eV
energy without entropy = 376.13991444 energy(sigma->0) = 376.13322197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3723237E+03 (-0.3599028E+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 = 1106.56089909
-Hartree energ DENC = -2897.05934129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25686294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00741106
eigenvalues EBANDS = -638.68448567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.80616411 eV
energy without entropy = 3.79875306 energy(sigma->0) = 3.80369376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003723E+03 (-0.1000307E+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 = 1106.56089909
-Hartree energ DENC = -2897.05934129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25686294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01528622
eigenvalues EBANDS = -739.06468048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.56615553 eV
energy without entropy = -96.58144175 energy(sigma->0) = -96.57125093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4525414E+01 (-0.4512412E+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 = 1106.56089909
-Hartree energ DENC = -2897.05934129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25686294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01902230
eigenvalues EBANDS = -743.59383072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09156970 eV
energy without entropy = -101.11059200 energy(sigma->0) = -101.09791046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8965321E-01 (-0.8961599E-01)
number of electron 50.0000177 magnetization
augmentation part 2.6975531 magnetization
Broyden mixing:
rms(total) = 0.22704E+01 rms(broyden)= 0.22695E+01
rms(prec ) = 0.27721E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -2897.05934129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25686294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01866645
eigenvalues EBANDS = -743.68312808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18122290 eV
energy without entropy = -101.19988935 energy(sigma->0) = -101.18744505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8619978E+01 (-0.3067411E+01)
number of electron 50.0000151 magnetization
augmentation part 2.1313886 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
1.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -2998.69858288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05445481
PAW double counting = 3157.07992760 -3095.46644402
entropy T*S EENTRO = 0.01957026
eigenvalues EBANDS = -638.74622051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56124447 eV
energy without entropy = -92.58081473 energy(sigma->0) = -92.56776789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8670940E+00 (-0.1686495E+00)
number of electron 50.0000149 magnetization
augmentation part 2.0446275 magnetization
Broyden mixing:
rms(total) = 0.48016E+00 rms(broyden)= 0.48009E+00
rms(prec ) = 0.58438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.1119 1.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3025.32232662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22951177
PAW double counting = 4880.97123656 -4819.48625439
entropy T*S EENTRO = 0.01776715
eigenvalues EBANDS = -613.30013522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69415048 eV
energy without entropy = -91.71191762 energy(sigma->0) = -91.70007286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769389E+00 (-0.5508356E-01)
number of electron 50.0000149 magnetization
augmentation part 2.0637002 magnetization
Broyden mixing:
rms(total) = 0.16315E+00 rms(broyden)= 0.16314E+00
rms(prec ) = 0.22241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.1891 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3041.03760213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52577866
PAW double counting = 5648.23195121 -5586.75904416
entropy T*S EENTRO = 0.01580120
eigenvalues EBANDS = -598.49014659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31721153 eV
energy without entropy = -91.33301273 energy(sigma->0) = -91.32247860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8240267E-01 (-0.1285865E-01)
number of electron 50.0000149 magnetization
augmentation part 2.0654737 magnetization
Broyden mixing:
rms(total) = 0.42606E-01 rms(broyden)= 0.42586E-01
rms(prec ) = 0.85817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5854
2.4525 1.0947 1.0947 1.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3056.84229767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52145970
PAW double counting = 5946.73406593 -5885.31552222
entropy T*S EENTRO = 0.01544441
eigenvalues EBANDS = -583.54400929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23480887 eV
energy without entropy = -91.25025327 energy(sigma->0) = -91.23995700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9166552E-02 (-0.4422752E-02)
number of electron 50.0000148 magnetization
augmentation part 2.0553242 magnetization
Broyden mixing:
rms(total) = 0.29861E-01 rms(broyden)= 0.29849E-01
rms(prec ) = 0.52813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
2.5016 2.5016 0.9557 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3066.89583454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91559496
PAW double counting = 5960.31013533 -5898.90505658
entropy T*S EENTRO = 0.01556489
eigenvalues EBANDS = -573.86209666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22564231 eV
energy without entropy = -91.24120721 energy(sigma->0) = -91.23083061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5014321E-02 (-0.1363953E-02)
number of electron 50.0000148 magnetization
augmentation part 2.0630976 magnetization
Broyden mixing:
rms(total) = 0.16122E-01 rms(broyden)= 0.16113E-01
rms(prec ) = 0.30592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
2.7809 2.1034 1.8065 0.9406 1.1446 1.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3068.19296410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81430767
PAW double counting = 5871.02421799 -5809.56960504
entropy T*S EENTRO = 0.01560151
eigenvalues EBANDS = -572.51826495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23065664 eV
energy without entropy = -91.24625815 energy(sigma->0) = -91.23585714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2619498E-02 (-0.2677092E-03)
number of electron 50.0000148 magnetization
augmentation part 2.0633367 magnetization
Broyden mixing:
rms(total) = 0.12496E-01 rms(broyden)= 0.12496E-01
rms(prec ) = 0.20694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7696
3.5291 2.5750 1.9634 0.9658 1.0533 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3070.99889052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91003276
PAW double counting = 5892.38768787 -5830.93185438
entropy T*S EENTRO = 0.01557858
eigenvalues EBANDS = -569.81188073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23327613 eV
energy without entropy = -91.24885471 energy(sigma->0) = -91.23846899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3841920E-02 (-0.2294742E-03)
number of electron 50.0000148 magnetization
augmentation part 2.0596719 magnetization
Broyden mixing:
rms(total) = 0.48030E-02 rms(broyden)= 0.47966E-02
rms(prec ) = 0.91850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8094
4.2142 2.5106 2.2301 0.9595 1.1507 1.1507 1.1298 1.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3072.87978927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94231492
PAW double counting = 5900.66767358 -5839.21553200
entropy T*S EENTRO = 0.01557493
eigenvalues EBANDS = -567.96341049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23711805 eV
energy without entropy = -91.25269298 energy(sigma->0) = -91.24230970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2631082E-02 (-0.4238378E-04)
number of electron 50.0000148 magnetization
augmentation part 2.0597137 magnetization
Broyden mixing:
rms(total) = 0.35970E-02 rms(broyden)= 0.35961E-02
rms(prec ) = 0.60313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9665
5.6258 2.6925 2.4683 1.5372 0.9227 1.1150 1.1150 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3073.42571217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94908387
PAW double counting = 5904.00349679 -5842.55089386
entropy T*S EENTRO = 0.01561667
eigenvalues EBANDS = -567.42739072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23974914 eV
energy without entropy = -91.25536581 energy(sigma->0) = -91.24495469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2384216E-02 (-0.2213966E-04)
number of electron 50.0000148 magnetization
augmentation part 2.0595405 magnetization
Broyden mixing:
rms(total) = 0.31278E-02 rms(broyden)= 0.31276E-02
rms(prec ) = 0.43329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9746
6.1890 2.7788 2.2171 2.1117 1.1564 1.1564 0.9504 0.9504 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3073.67603848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94983177
PAW double counting = 5903.56493002 -5842.11430026
entropy T*S EENTRO = 0.01563283
eigenvalues EBANDS = -567.17823953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24213335 eV
energy without entropy = -91.25776618 energy(sigma->0) = -91.24734429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1025514E-02 (-0.2489520E-04)
number of electron 50.0000148 magnetization
augmentation part 2.0608448 magnetization
Broyden mixing:
rms(total) = 0.18175E-02 rms(broyden)= 0.18156E-02
rms(prec ) = 0.25345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0479
6.8712 3.2744 2.5761 1.9935 1.1535 1.1535 1.3258 0.9331 0.9331 1.1564
1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3073.45785324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93257077
PAW double counting = 5895.14536517 -5833.69157223
entropy T*S EENTRO = 0.01560354
eigenvalues EBANDS = -567.38332317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24315887 eV
energy without entropy = -91.25876240 energy(sigma->0) = -91.24836005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.4701404E-03 (-0.4449229E-05)
number of electron 50.0000148 magnetization
augmentation part 2.0606752 magnetization
Broyden mixing:
rms(total) = 0.12346E-02 rms(broyden)= 0.12344E-02
rms(prec ) = 0.15662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0968
7.3332 3.8697 2.6715 2.2447 1.7974 1.1679 1.1679 1.1051 1.1051 0.9096
0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3073.50382308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93534119
PAW double counting = 5897.76512737 -5836.31218284
entropy T*S EENTRO = 0.01560722
eigenvalues EBANDS = -567.33974914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24362901 eV
energy without entropy = -91.25923623 energy(sigma->0) = -91.24883141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1978391E-03 (-0.2892567E-05)
number of electron 50.0000148 magnetization
augmentation part 2.0604556 magnetization
Broyden mixing:
rms(total) = 0.64499E-03 rms(broyden)= 0.64476E-03
rms(prec ) = 0.82424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0540
7.4238 4.1707 2.6622 2.3216 1.8328 1.0326 1.0326 1.1289 1.1289 1.0707
1.0707 0.9310 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3073.48839189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93506588
PAW double counting = 5898.62349847 -5837.17069023
entropy T*S EENTRO = 0.01560360
eigenvalues EBANDS = -567.35496296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24382684 eV
energy without entropy = -91.25943044 energy(sigma->0) = -91.24902804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4786644E-04 (-0.9925614E-06)
number of electron 50.0000148 magnetization
augmentation part 2.0603062 magnetization
Broyden mixing:
rms(total) = 0.32743E-03 rms(broyden)= 0.32697E-03
rms(prec ) = 0.45351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.5501 4.2313 2.6584 2.3375 1.7780 1.1994 1.1994 1.1281 1.1281 1.0656
1.0656 0.9600 0.8372 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3073.48878106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93530069
PAW double counting = 5898.97448487 -5837.52188149
entropy T*S EENTRO = 0.01559553
eigenvalues EBANDS = -567.35464352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24387471 eV
energy without entropy = -91.25947025 energy(sigma->0) = -91.24907322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2561553E-04 (-0.5627204E-06)
number of electron 50.0000148 magnetization
augmentation part 2.0603468 magnetization
Broyden mixing:
rms(total) = 0.41764E-03 rms(broyden)= 0.41753E-03
rms(prec ) = 0.53848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0227
7.8096 4.5401 2.7025 2.7025 1.7784 1.7784 1.1736 1.1736 1.1367 1.1367
0.9183 0.9183 0.8566 0.8573 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3073.48191572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93489246
PAW double counting = 5898.90347517 -5837.45078691
entropy T*S EENTRO = 0.01560069
eigenvalues EBANDS = -567.36121629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24390033 eV
energy without entropy = -91.25950101 energy(sigma->0) = -91.24910056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1930272E-04 (-0.2349368E-06)
number of electron 50.0000148 magnetization
augmentation part 2.0603388 magnetization
Broyden mixing:
rms(total) = 0.32056E-03 rms(broyden)= 0.32054E-03
rms(prec ) = 0.40543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0263
7.9380 4.8059 2.9015 2.6628 1.9475 1.9475 1.0491 1.0491 1.1234 1.1234
1.1139 1.1139 0.9275 0.9275 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3073.48164579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93499691
PAW double counting = 5899.14211725 -5837.68952760
entropy T*S EENTRO = 0.01560387
eigenvalues EBANDS = -567.36151455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24391963 eV
energy without entropy = -91.25952350 energy(sigma->0) = -91.24912092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5198551E-05 (-0.2576468E-06)
number of electron 50.0000148 magnetization
augmentation part 2.0603388 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56089909
-Hartree energ DENC = -3073.48874297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93542268
PAW double counting = 5899.40754431 -5837.95504515
entropy T*S EENTRO = 0.01560263
eigenvalues EBANDS = -567.35475660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24392483 eV
energy without entropy = -91.25952745 energy(sigma->0) = -91.24912570
--------------------------------------------------------------------------------------------------------
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 -79.7055 2 -79.7342 3 -79.7033 4 -79.7400 5 -93.1383
6 -93.1926 7 -93.1231 8 -93.1530 9 -39.7062 10 -39.6690
11 -39.6831 12 -39.6221 13 -39.6945 14 -39.6988 15 -40.5483
16 -39.6508 17 -39.7557 18 -40.6141
E-fermi : -5.7382 XC(G=0): -2.5768 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3489 2.00000
2 -23.8180 2.00000
3 -23.7918 2.00000
4 -23.2537 2.00000
5 -14.2740 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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-16.767 20.575 0.043 0.026 -0.001 -0.054 -0.033 0.002
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0.001 -0.001 -0.040 0.061 -10.354 0.054 -0.082 12.801
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 216.94244 1207.85633 -318.23993 -57.00633 -97.01992 -721.15432
Hartree 897.11048 1664.11942 512.24631 -49.98195 -63.89956 -469.40350
E(xc) -204.62283 -204.09140 -204.93169 0.00660 -0.15102 -0.66316
Local -1691.42261 -3431.90744 -782.61170 109.30935 155.24995 1165.66414
n-local 14.85343 14.98275 14.68795 -0.10898 0.63499 1.32446
augment 7.54738 6.92206 7.95988 -0.06989 0.10761 0.71078
Kinetic 749.10743 732.30516 761.23152 -2.59465 4.81246 22.79838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9512225 -2.2800629 -2.1246019 -0.4458521 -0.2654863 -0.7232326
in kB -4.7283818 -3.6530651 -3.4039890 -0.7143341 -0.4253561 -1.1587468
external PRESSURE = -3.9284786 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.181E+03 0.655E+02 0.341E+02 -.195E+03 -.738E+02 -.401E+00 0.138E+02 0.827E+01 0.816E-04 -.616E-03 -.165E-03
-.162E+03 -.517E+02 0.137E+03 0.174E+03 0.547E+02 -.151E+03 -.111E+02 -.333E+01 0.137E+02 0.198E-03 0.533E-04 -.267E-03
0.817E+02 0.642E+02 -.205E+03 -.794E+02 -.705E+02 0.227E+03 -.234E+01 0.635E+01 -.221E+02 -.473E-04 -.312E-03 0.785E-03
0.112E+03 -.129E+03 0.466E+02 -.126E+03 0.133E+03 -.598E+02 0.145E+02 -.382E+01 0.131E+02 -.518E-03 0.399E-03 -.388E-03
0.113E+03 0.146E+03 -.105E+02 -.116E+03 -.149E+03 0.104E+02 0.260E+01 0.240E+01 0.629E-01 0.322E-03 0.301E-03 0.186E-03
-.163E+03 0.839E+02 0.392E+02 0.167E+03 -.857E+02 -.390E+02 -.338E+01 0.192E+01 -.239E+00 -.384E-03 -.283E-03 0.904E-04
0.104E+03 -.953E+02 -.136E+03 -.105E+03 0.974E+02 0.137E+03 0.110E+01 -.218E+01 -.137E+01 0.192E-03 -.287E-03 -.250E-03
-.667E+02 -.159E+03 0.627E+02 0.675E+02 0.162E+03 -.635E+02 -.110E+01 -.305E+01 0.696E+00 -.498E-03 -.160E-04 0.171E-03
0.918E+01 0.425E+02 -.278E+02 -.911E+01 -.453E+02 0.297E+02 -.464E-01 0.271E+01 -.178E+01 -.744E-05 -.726E-04 0.466E-04
0.447E+02 0.168E+02 0.278E+02 -.471E+02 -.168E+02 -.298E+02 0.242E+01 0.661E-01 0.203E+01 -.345E-04 -.930E-05 -.840E-05
-.285E+02 0.263E+02 0.397E+02 0.296E+02 -.277E+02 -.422E+02 -.109E+01 0.150E+01 0.259E+01 0.201E-04 -.668E-04 -.677E-04
-.443E+02 0.108E+02 -.292E+02 0.463E+02 -.109E+02 0.315E+02 -.205E+01 0.943E-01 -.237E+01 0.515E-04 -.187E-04 0.672E-04
0.509E+02 -.168E+02 -.114E+02 -.540E+02 0.175E+02 0.113E+02 0.314E+01 -.640E+00 0.119E+00 -.618E-04 -.125E-05 0.441E-04
-.911E+01 -.267E+02 -.477E+02 0.105E+02 0.281E+02 0.502E+02 -.145E+01 -.141E+01 -.245E+01 0.200E-04 0.450E-04 0.993E-04
-.115E+00 -.273E+02 0.189E+02 0.256E+01 0.314E+02 -.223E+02 -.227E+01 -.360E+01 0.307E+01 0.190E-04 0.745E-05 0.382E-04
0.470E+01 -.300E+02 0.457E+02 -.547E+01 0.314E+02 -.484E+02 0.959E+00 -.149E+01 0.269E+01 -.231E-04 0.680E-04 -.718E-04
-.346E+02 -.370E+02 -.191E+02 0.364E+02 0.389E+02 0.210E+02 -.185E+01 -.187E+01 -.180E+01 0.416E-05 0.815E-04 0.384E-04
0.228E+02 -.102E+02 -.815E+01 -.254E+02 0.636E+01 0.115E+02 0.236E+01 0.361E+01 -.306E+01 0.352E-04 0.980E-05 0.291E-04
-----------------------------------------------------------------------------------------------
0.246E-01 -.110E+02 -.111E+02 0.888E-13 -.355E-13 0.888E-14 -.114E-01 0.110E+02 0.111E+02 -.632E-03 -.719E-03 0.378E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70056 2.30650 4.92434 0.047091 0.057814 -0.066016
5.82839 4.67357 4.12709 0.080885 -0.363256 -0.064819
3.18319 3.51764 6.79463 -0.051786 -0.012538 0.017624
3.61136 5.68654 5.25380 0.211886 0.017298 -0.143606
3.30134 2.22368 5.78223 0.113875 -0.013304 -0.059257
6.08276 3.08165 4.48717 0.017767 0.064804 0.014838
2.96145 5.14411 6.65067 -0.123104 -0.053994 0.281125
5.01976 6.05261 4.47373 -0.310258 0.027781 -0.111372
3.32304 0.99084 6.60092 0.021254 -0.038495 0.092663
2.15889 2.20272 4.82684 0.006951 0.050470 -0.022377
6.59694 2.38697 3.27384 -0.013321 0.114796 0.049698
7.05794 3.03301 5.61842 -0.053811 -0.040372 -0.055685
1.50765 5.44209 6.59962 -0.034095 0.011271 0.029366
3.64092 5.80339 7.79992 -0.038202 -0.046509 0.037552
3.48537 8.51426 4.56201 0.170662 0.483284 -0.269938
4.59954 6.73626 3.22466 0.186480 -0.092751 -0.072688
5.87948 6.91948 5.31921 0.033162 0.019743 0.072273
3.16227 8.00986 4.99149 -0.265437 -0.186041 0.270620
-----------------------------------------------------------------------------------
total drift: 0.012567 0.009658 0.019487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2439248279 eV
energy without entropy= -91.2595274542 energy(sigma->0) = -91.24912570
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.977 0.005 4.216
2 1.235 2.975 0.005 4.215
3 1.239 2.965 0.006 4.210
4 1.237 2.976 0.005 4.219
5 0.673 0.957 0.305 1.935
6 0.670 0.947 0.302 1.918
7 0.675 0.965 0.309 1.949
8 0.675 0.957 0.306 1.938
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.161 0.001 0.000 0.162
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
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): 156.791
User time (sec): 155.459
System time (sec): 1.332
Elapsed time (sec): 157.120
Maximum memory used (kb): 894928.
Average memory used (kb): N/A
Minor page faults: 147501
Major page faults: 0
Voluntary context switches: 4250