./iterations/neb0_image07_iter150_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 03:28:58
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 0.471 0.241 0.493- 5 1.63 6 1.64
2 0.599 0.470 0.420- 8 1.64 6 1.67
3 0.310 0.350 0.680- 7 1.65 5 1.66
4 0.355 0.549 0.511- 7 1.64 8 1.65
5 0.333 0.222 0.577- 10 1.49 9 1.49 1 1.63 3 1.66
6 0.615 0.307 0.451- 11 1.48 12 1.48 1 1.64 2 1.67
7 0.292 0.512 0.658- 14 1.49 13 1.50 4 1.64 3 1.65
8 0.496 0.596 0.441- 16 1.49 17 1.50 2 1.64 4 1.65
9 0.339 0.099 0.661- 5 1.49
10 0.220 0.215 0.480- 5 1.49
11 0.663 0.235 0.332- 6 1.48
12 0.711 0.284 0.562- 6 1.48
13 0.147 0.548 0.658- 7 1.50
14 0.370 0.587 0.760- 7 1.49
15 0.350 0.882 0.484- 18 0.75
16 0.448 0.661 0.316- 8 1.49
17 0.572 0.692 0.528- 8 1.50
18 0.318 0.824 0.520- 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)
0.471137490 0.240508150 0.492837410
0.599329690 0.469728510 0.420040920
0.309564300 0.349645520 0.680303950
0.355045930 0.549061880 0.510805050
0.332852380 0.221969040 0.576536030
0.615374130 0.306700810 0.451166110
0.292158290 0.512104030 0.657987760
0.496490960 0.595853510 0.440665480
0.338728300 0.099042760 0.661023510
0.219597350 0.215088260 0.479693070
0.662929480 0.234535870 0.331503590
0.710728540 0.284471450 0.561944460
0.146981220 0.547950580 0.657758050
0.370477990 0.586846090 0.760218500
0.349560070 0.882159580 0.484303890
0.448324340 0.661352560 0.316233750
0.572402590 0.691772380 0.527842910
0.318402940 0.823726850 0.520193430
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)
0.47113749 0.24050815 0.49283741
0.59932969 0.46972851 0.42004092
0.30956430 0.34964552 0.68030395
0.35504593 0.54906188 0.51080505
0.33285238 0.22196904 0.57653603
0.61537413 0.30670081 0.45116611
0.29215829 0.51210403 0.65798776
0.49649096 0.59585351 0.44066548
0.33872830 0.09904276 0.66102351
0.21959735 0.21508826 0.47969307
0.66292948 0.23453587 0.33150359
0.71072854 0.28447145 0.56194446
0.14698122 0.54795058 0.65775805
0.37047799 0.58684609 0.76021850
0.34956007 0.88215958 0.48430389
0.44832434 0.66135256 0.31623375
0.57240259 0.69177238 0.52784291
0.31840294 0.82372685 0.52019343
position of ions in cartesian coordinates (Angst):
4.71137490 2.40508150 4.92837410
5.99329690 4.69728510 4.20040920
3.09564300 3.49645520 6.80303950
3.55045930 5.49061880 5.10805050
3.32852380 2.21969040 5.76536030
6.15374130 3.06700810 4.51166110
2.92158290 5.12104030 6.57987760
4.96490960 5.95853510 4.40665480
3.38728300 0.99042760 6.61023510
2.19597350 2.15088260 4.79693070
6.62929480 2.34535870 3.31503590
7.10728540 2.84471450 5.61944460
1.46981220 5.47950580 6.57758050
3.70477990 5.86846090 7.60218500
3.49560070 8.82159580 4.84303890
4.48324340 6.61352560 3.16233750
5.72402590 6.91772380 5.27842910
3.18402940 8.23726850 5.20193430
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
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 : 632
total energy-change (2. order) : 0.3713327E+03 (-0.1431650E+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 = 1109.19168894
-Hartree energ DENC = -2901.19378089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15899355
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00244691
eigenvalues EBANDS = -269.54652698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.33274570 eV
energy without entropy = 371.33519262 energy(sigma->0) = 371.33356134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3678442E+03 (-0.3553569E+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 = 1109.19168894
-Hartree energ DENC = -2901.19378089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15899355
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00755607
eigenvalues EBANDS = -637.40068493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48859073 eV
energy without entropy = 3.48103466 energy(sigma->0) = 3.48607204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9969332E+02 (-0.9937185E+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 = 1109.19168894
-Hartree energ DENC = -2901.19378089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15899355
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01592493
eigenvalues EBANDS = -737.10237601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.20473148 eV
energy without entropy = -96.22065641 energy(sigma->0) = -96.21003979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4756709E+01 (-0.4744148E+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 = 1109.19168894
-Hartree energ DENC = -2901.19378089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15899355
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02175738
eigenvalues EBANDS = -741.86491769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.96144072 eV
energy without entropy = -100.98319810 energy(sigma->0) = -100.96869318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9852135E-01 (-0.9845760E-01)
number of electron 50.0000350 magnetization
augmentation part 2.6904226 magnetization
Broyden mixing:
rms(total) = 0.22586E+01 rms(broyden)= 0.22577E+01
rms(prec ) = 0.27599E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -2901.19378089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15899355
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02136208
eigenvalues EBANDS = -741.96304374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05996207 eV
energy without entropy = -101.08132415 energy(sigma->0) = -101.06708276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8576012E+01 (-0.3049366E+01)
number of electron 50.0000296 magnetization
augmentation part 2.1241753 magnetization
Broyden mixing:
rms(total) = 0.11839E+01 rms(broyden)= 0.11835E+01
rms(prec ) = 0.13157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3002.28173542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93842404
PAW double counting = 3144.19648214 -3082.56630563
entropy T*S EENTRO = 0.02328756
eigenvalues EBANDS = -637.62094320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48395038 eV
energy without entropy = -92.50723794 energy(sigma->0) = -92.49171290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8458185E+00 (-0.1718412E+00)
number of electron 50.0000291 magnetization
augmentation part 2.0376331 magnetization
Broyden mixing:
rms(total) = 0.47790E+00 rms(broyden)= 0.47784E+00
rms(prec ) = 0.58145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.1140 1.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3028.62711597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09077453
PAW double counting = 4843.68286238 -4782.17417080
entropy T*S EENTRO = 0.02074293
eigenvalues EBANDS = -612.45806505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63813184 eV
energy without entropy = -91.65887477 energy(sigma->0) = -91.64504615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3691754E+00 (-0.5276865E-01)
number of electron 50.0000293 magnetization
augmentation part 2.0569845 magnetization
Broyden mixing:
rms(total) = 0.16452E+00 rms(broyden)= 0.16451E+00
rms(prec ) = 0.22326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1958 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3044.06294170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36528810
PAW double counting = 5597.22469628 -5535.72389130
entropy T*S EENTRO = 0.01758073
eigenvalues EBANDS = -597.91652867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26895643 eV
energy without entropy = -91.28653717 energy(sigma->0) = -91.27481668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8151841E-01 (-0.1299641E-01)
number of electron 50.0000292 magnetization
augmentation part 2.0591171 magnetization
Broyden mixing:
rms(total) = 0.42358E-01 rms(broyden)= 0.42337E-01
rms(prec ) = 0.85005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.3891 1.0968 1.0968 1.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3059.79174725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36125317
PAW double counting = 5896.27219473 -5834.82485028
entropy T*S EENTRO = 0.01703531
eigenvalues EBANDS = -583.04816383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18743802 eV
energy without entropy = -91.20447333 energy(sigma->0) = -91.19311646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) : 0.8670056E-02 (-0.3607487E-02)
number of electron 50.0000291 magnetization
augmentation part 2.0498899 magnetization
Broyden mixing:
rms(total) = 0.27963E-01 rms(broyden)= 0.27953E-01
rms(prec ) = 0.52626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6440
2.4705 2.4705 0.9554 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3068.75017310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71154902
PAW double counting = 5910.32620005 -5848.89199879
entropy T*S EENTRO = 0.01768840
eigenvalues EBANDS = -574.41887369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17876797 eV
energy without entropy = -91.19645637 energy(sigma->0) = -91.18466410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3941033E-02 (-0.9400424E-03)
number of electron 50.0000292 magnetization
augmentation part 2.0552015 magnetization
Broyden mixing:
rms(total) = 0.13109E-01 rms(broyden)= 0.13102E-01
rms(prec ) = 0.29472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
2.6625 2.1510 0.9795 1.3549 1.1876 1.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3071.04153038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67192429
PAW double counting = 5838.07815834 -5776.60307747
entropy T*S EENTRO = 0.01804705
eigenvalues EBANDS = -572.13307096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18270900 eV
energy without entropy = -91.20075605 energy(sigma->0) = -91.18872468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2648883E-02 (-0.2031758E-03)
number of electron 50.0000292 magnetization
augmentation part 2.0542976 magnetization
Broyden mixing:
rms(total) = 0.83636E-02 rms(broyden)= 0.83625E-02
rms(prec ) = 0.19284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
3.3116 2.4976 1.9171 1.1445 1.1445 0.9780 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3073.56769170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75900446
PAW double counting = 5853.63502060 -5792.15973547
entropy T*S EENTRO = 0.01791686
eigenvalues EBANDS = -569.69671277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18535788 eV
energy without entropy = -91.20327474 energy(sigma->0) = -91.19133017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3850907E-02 (-0.1582311E-03)
number of electron 50.0000292 magnetization
augmentation part 2.0548324 magnetization
Broyden mixing:
rms(total) = 0.66358E-02 rms(broyden)= 0.66340E-02
rms(prec ) = 0.11494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
3.5709 2.4925 2.0801 0.9238 1.1008 1.1008 1.1214 1.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3075.27433970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76368200
PAW double counting = 5842.66189023 -5781.17815060
entropy T*S EENTRO = 0.01791090
eigenvalues EBANDS = -568.00704175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18920879 eV
energy without entropy = -91.20711969 energy(sigma->0) = -91.19517909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2372944E-02 (-0.5222755E-04)
number of electron 50.0000292 magnetization
augmentation part 2.0541883 magnetization
Broyden mixing:
rms(total) = 0.33018E-02 rms(broyden)= 0.33001E-02
rms(prec ) = 0.66983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8145
4.8927 2.6092 2.2646 0.9272 1.0299 1.1565 1.1565 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3075.86657031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77356912
PAW double counting = 5848.79284104 -5787.31108373
entropy T*S EENTRO = 0.01815349
eigenvalues EBANDS = -567.42533148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19158173 eV
energy without entropy = -91.20973523 energy(sigma->0) = -91.19763290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2197056E-02 (-0.3443060E-04)
number of electron 50.0000292 magnetization
augmentation part 2.0534856 magnetization
Broyden mixing:
rms(total) = 0.31257E-02 rms(broyden)= 0.31247E-02
rms(prec ) = 0.48579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8619
5.7056 2.6702 2.3738 1.7149 1.1055 1.1055 0.9239 0.9239 1.0476 1.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3076.31731311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78128112
PAW double counting = 5853.65719558 -5792.17772891
entropy T*S EENTRO = 0.01816135
eigenvalues EBANDS = -566.98221497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19377879 eV
energy without entropy = -91.21194014 energy(sigma->0) = -91.19983257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1414065E-02 (-0.1691752E-04)
number of electron 50.0000292 magnetization
augmentation part 2.0531997 magnetization
Broyden mixing:
rms(total) = 0.23884E-02 rms(broyden)= 0.23878E-02
rms(prec ) = 0.34360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9893
6.6958 3.0469 2.5441 2.0546 1.1841 1.1841 1.1199 0.9211 0.9888 1.0713
1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3076.40935614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77909688
PAW double counting = 5853.84602140 -5792.36744583
entropy T*S EENTRO = 0.01811127
eigenvalues EBANDS = -566.88846057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19519285 eV
energy without entropy = -91.21330413 energy(sigma->0) = -91.20122994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.8701674E-03 (-0.2105437E-04)
number of electron 50.0000292 magnetization
augmentation part 2.0543016 magnetization
Broyden mixing:
rms(total) = 0.15637E-02 rms(broyden)= 0.15621E-02
rms(prec ) = 0.20762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9961
7.1272 3.4227 2.5367 2.1486 1.4252 1.0419 1.0419 1.1575 1.1575 0.9960
0.9960 0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3076.23605579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76688202
PAW double counting = 5849.85444581 -5788.37347001
entropy T*S EENTRO = 0.01809474
eigenvalues EBANDS = -567.05279994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19606302 eV
energy without entropy = -91.21415777 energy(sigma->0) = -91.20209460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2162348E-03 (-0.3252280E-05)
number of electron 50.0000292 magnetization
augmentation part 2.0540165 magnetization
Broyden mixing:
rms(total) = 0.67253E-03 rms(broyden)= 0.67231E-03
rms(prec ) = 0.87751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0600
7.5251 4.0060 2.6215 2.4504 1.7084 1.0756 1.0756 1.1729 1.1729 1.0630
1.0630 0.9681 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3076.28574512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76978692
PAW double counting = 5850.48524275 -5789.00521894
entropy T*S EENTRO = 0.01811211
eigenvalues EBANDS = -567.00529712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19627926 eV
energy without entropy = -91.21439136 energy(sigma->0) = -91.20231663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.1382702E-03 (-0.2369168E-05)
number of electron 50.0000292 magnetization
augmentation part 2.0537904 magnetization
Broyden mixing:
rms(total) = 0.37592E-03 rms(broyden)= 0.37544E-03
rms(prec ) = 0.51612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9902
7.5766 4.2226 2.6248 2.4243 1.7918 1.0803 1.0803 1.1538 1.1538 1.0708
1.0708 0.9472 0.8333 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3076.27664603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76975565
PAW double counting = 5851.14514929 -5789.66518067
entropy T*S EENTRO = 0.01812098
eigenvalues EBANDS = -567.01445688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19641753 eV
energy without entropy = -91.21453850 energy(sigma->0) = -91.20245785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1644835E-04 (-0.1590579E-06)
number of electron 50.0000292 magnetization
augmentation part 2.0538254 magnetization
Broyden mixing:
rms(total) = 0.19457E-03 rms(broyden)= 0.19454E-03
rms(prec ) = 0.28922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0222
7.7246 4.5280 2.6254 2.6254 1.9435 1.1127 1.1127 1.1609 1.1609 1.1977
1.1977 0.9064 1.0348 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3076.26535008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76925075
PAW double counting = 5851.08044798 -5789.60030882
entropy T*S EENTRO = 0.01811336
eigenvalues EBANDS = -567.02542730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19643397 eV
energy without entropy = -91.21454733 energy(sigma->0) = -91.20247176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3035875E-04 (-0.5545074E-06)
number of electron 50.0000292 magnetization
augmentation part 2.0539219 magnetization
Broyden mixing:
rms(total) = 0.22838E-03 rms(broyden)= 0.22816E-03
rms(prec ) = 0.29780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0222
7.9278 4.8344 2.8967 2.5071 1.9721 1.7754 1.1318 1.1318 1.0657 1.0657
1.1529 1.1529 0.9508 0.9508 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3076.25301123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76874851
PAW double counting = 5850.92963355 -5789.44936497
entropy T*S EENTRO = 0.01810491
eigenvalues EBANDS = -567.03741524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19646433 eV
energy without entropy = -91.21456924 energy(sigma->0) = -91.20249930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4597010E-05 (-0.1022335E-06)
number of electron 50.0000292 magnetization
augmentation part 2.0539219 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.19168894
-Hartree energ DENC = -3076.26617001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76947943
PAW double counting = 5851.25191362 -5789.77185092
entropy T*S EENTRO = 0.01811033
eigenvalues EBANDS = -567.02479152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19646893 eV
energy without entropy = -91.21457926 energy(sigma->0) = -91.20250571
--------------------------------------------------------------------------------------------------------
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 -79.8002 2 -79.7803 3 -79.5933 4 -79.7163 5 -93.1339
6 -93.2620 7 -93.1453 8 -93.1406 9 -39.6291 10 -39.6144
11 -39.7822 12 -39.7703 13 -39.7279 14 -39.7632 15 -40.5343
16 -39.6964 17 -39.5187 18 -40.5542
E-fermi : -5.7491 XC(G=0): -2.5794 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3605 2.00000
2 -23.8366 2.00000
3 -23.7655 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.700 -16.788 -0.023 -0.022 -0.001 0.029 0.027 0.001
-16.788 20.601 0.029 0.028 0.001 -0.037 -0.035 -0.001
-0.023 0.029 -10.260 0.014 -0.042 12.675 -0.019 0.057
-0.022 0.028 0.014 -10.269 0.062 -0.019 12.687 -0.083
-0.001 0.001 -0.042 0.062 -10.378 0.057 -0.083 12.833
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0.001 -0.001 0.057 -0.083 12.833 -0.076 0.111 -15.791
total augmentation occupancy for first ion, spin component: 1
3.035 0.587 0.080 0.076 -0.000 0.032 0.031 0.000
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0.000 0.000 0.057 -0.084 0.432 0.016 -0.024 0.083
------------------------ 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 339.05407 1132.49414 -362.35862 -56.03450 -121.40600 -707.98211
Hartree 984.74767 1614.37697 477.14603 -45.72792 -79.60862 -459.47597
E(xc) -204.39809 -203.95145 -204.76495 0.06247 -0.15499 -0.63750
Local -1898.24982 -3309.22869 -704.07708 104.25036 195.17976 1143.08129
n-local 16.00385 14.63098 14.45893 -1.02662 0.41684 1.23266
augment 7.30527 7.03666 7.95352 0.03958 0.10366 0.70064
Kinetic 744.71035 733.07355 762.39354 -1.39057 5.51580 22.09035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2936418 -4.0347851 -1.7155802 0.1727987 0.0464473 -0.9906419
in kB -5.2769983 -6.4644412 -2.7486637 0.2768542 0.0744168 -1.5871840
external PRESSURE = -4.8300344 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
-----------------------------------------------------------------------------------------------
-.337E+02 0.173E+03 0.664E+02 0.334E+02 -.182E+03 -.753E+02 0.626E+00 0.935E+01 0.876E+01 0.678E-04 -.233E-03 0.105E-03
-.188E+03 -.651E+02 0.114E+03 0.205E+03 0.707E+02 -.123E+03 -.173E+02 -.650E+01 0.897E+01 0.132E-03 0.724E-04 -.753E-04
0.936E+02 0.656E+02 -.213E+03 -.942E+02 -.732E+02 0.236E+03 0.624E+00 0.751E+01 -.232E+02 -.218E-03 0.688E-04 0.683E-04
0.124E+03 -.118E+03 0.738E+02 -.139E+03 0.117E+03 -.893E+02 0.152E+02 0.144E+01 0.154E+02 -.172E-03 0.259E-03 0.151E-04
0.107E+03 0.152E+03 -.124E+02 -.109E+03 -.155E+03 0.121E+02 0.206E+01 0.258E+01 0.747E+00 -.334E-03 -.258E-03 0.180E-03
-.163E+03 0.857E+02 0.388E+02 0.166E+03 -.891E+02 -.385E+02 -.357E+01 0.364E+01 -.279E+00 0.332E-03 0.112E-03 -.983E-04
0.103E+03 -.108E+03 -.134E+03 -.104E+03 0.110E+03 0.135E+03 0.242E+00 -.206E+01 -.105E+01 -.957E-06 0.292E-03 -.435E-04
-.527E+02 -.160E+03 0.730E+02 0.528E+02 0.164E+03 -.729E+02 -.880E-01 -.334E+01 0.137E+00 -.214E-03 0.562E-04 0.808E-04
0.719E+01 0.422E+02 -.284E+02 -.701E+01 -.447E+02 0.301E+02 -.103E+00 0.261E+01 -.180E+01 -.268E-04 -.824E-04 0.308E-04
0.440E+02 0.188E+02 0.284E+02 -.463E+02 -.189E+02 -.305E+02 0.239E+01 0.151E+00 0.204E+01 -.357E-04 -.182E-04 0.146E-04
-.277E+02 0.276E+02 0.397E+02 0.288E+02 -.291E+02 -.425E+02 -.105E+01 0.164E+01 0.262E+01 0.323E-04 -.310E-04 -.478E-04
-.431E+02 0.151E+02 -.288E+02 0.453E+02 -.154E+02 0.314E+02 -.209E+01 0.531E+00 -.241E+01 0.394E-04 0.857E-05 0.315E-04
0.493E+02 -.189E+02 -.122E+02 -.522E+02 0.196E+02 0.122E+02 0.306E+01 -.745E+00 0.150E-01 -.791E-05 0.161E-04 0.511E-04
-.116E+02 -.297E+02 -.457E+02 0.131E+02 0.312E+02 0.480E+02 -.168E+01 -.160E+01 -.216E+01 -.815E-05 0.595E-04 0.462E-04
-.142E+01 -.209E+02 0.139E+02 0.345E+01 0.248E+02 -.162E+02 -.207E+01 -.390E+01 0.239E+01 0.193E-04 -.194E-04 0.519E-04
0.732E+01 -.299E+02 0.458E+02 -.810E+01 0.312E+02 -.487E+02 0.113E+01 -.145E+01 0.262E+01 -.320E-05 0.461E-04 -.274E-04
-.304E+02 -.397E+02 -.188E+02 0.318E+02 0.416E+02 0.205E+02 -.159E+01 -.196E+01 -.178E+01 -.496E-04 0.461E-04 0.135E-04
0.189E+02 -.146E+01 -.891E+01 -.210E+02 -.231E+01 0.112E+02 0.210E+01 0.387E+01 -.239E+01 0.511E-04 0.371E-04 0.282E-04
-----------------------------------------------------------------------------------------------
0.216E+01 -.117E+02 -.870E+01 -.533E-13 -.790E-13 -.551E-13 -.216E+01 0.118E+02 0.870E+01 -.396E-03 0.432E-03 0.424E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71137 2.40508 4.92837 0.285263 -0.038802 -0.193727
5.99330 4.69729 4.20041 -0.009434 -0.817639 -0.101506
3.09564 3.49646 6.80304 -0.015966 -0.118361 -0.058062
3.55046 5.49062 5.10805 0.034439 0.094546 -0.032973
3.32852 2.21969 5.76536 -0.407302 0.091240 0.472415
6.15374 3.06701 4.51166 -0.268752 0.323219 -0.064344
2.92158 5.12104 6.57988 -0.080640 -0.134241 0.016266
4.96491 5.95854 4.40665 0.017458 0.502885 0.254559
3.38728 0.99043 6.61024 0.070836 0.115692 -0.087856
2.19597 2.15088 4.79693 0.059591 0.004096 -0.002369
6.62929 2.34536 3.31504 0.021904 0.094609 -0.253210
7.10729 2.84471 5.61944 0.115069 0.167550 0.181213
1.46981 5.47951 6.57758 0.161358 -0.022967 0.027969
3.70478 5.86846 7.60219 -0.087268 -0.083568 0.139077
3.49560 8.82160 4.84304 -0.039047 -0.042148 0.040166
4.48324 6.61353 3.16234 0.340007 -0.170965 -0.196818
5.72403 6.91772 5.27843 -0.197682 -0.069560 -0.088508
3.18403 8.23727 5.20193 0.000165 0.104414 -0.052292
-----------------------------------------------------------------------------------
total drift: -0.002753 0.015731 0.001500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1964689301 eV
energy without entropy= -91.2145792643 energy(sigma->0) = -91.20250571
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.989 0.004 4.225
2 1.237 2.963 0.005 4.204
3 1.240 2.958 0.006 4.204
4 1.239 2.971 0.005 4.215
5 0.672 0.954 0.305 1.930
6 0.671 0.949 0.299 1.919
7 0.676 0.959 0.303 1.937
8 0.674 0.954 0.306 1.933
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.299
User time (sec): 159.399
System time (sec): 0.900
Elapsed time (sec): 160.758
Maximum memory used (kb): 888792.
Average memory used (kb): N/A
Minor page faults: 140433
Major page faults: 0
Voluntary context switches: 4959