iterations/neb0_image05_iter51_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 2024.09.29 22:51:06
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 0.224 0.481- 6 1.64 5 1.64
2 0.526 0.476 0.410- 6 1.64 8 1.67
3 0.334 0.365 0.666- 7 1.63 5 1.67
4 0.349 0.605 0.558- 18 1.05 7 1.68 8 2.02
5 0.332 0.229 0.570- 9 1.48 10 1.49 1 1.64 3 1.67
6 0.590 0.329 0.442- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.287 0.519 0.689- 14 1.51 13 1.51 3 1.63 4 1.68
8 0.503 0.640 0.431- 16 1.47 17 1.48 15 1.64 2 1.67 4 2.02
9 0.330 0.116 0.665- 5 1.48
10 0.213 0.233 0.480- 5 1.49
11 0.655 0.265 0.325- 6 1.48
12 0.690 0.338 0.552- 6 1.49
13 0.136 0.534 0.690- 7 1.51
14 0.344 0.569 0.819- 7 1.51
15 0.393 0.760 0.422- 8 1.64
16 0.531 0.683 0.293- 8 1.47
17 0.597 0.692 0.533- 8 1.48
18 0.330 0.693 0.505- 4 1.05
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)
0.470440290 0.224052890 0.481382870
0.526277770 0.476312880 0.409906120
0.333740510 0.365278690 0.666220510
0.349489870 0.604748550 0.557933160
0.331980810 0.229343410 0.569984050
0.590456010 0.328838430 0.441791040
0.286791040 0.519467490 0.688685250
0.503014730 0.639884550 0.430667940
0.330495500 0.116016480 0.665139170
0.212549140 0.232841710 0.480415140
0.654945940 0.265479660 0.324646630
0.689572910 0.338439370 0.552345640
0.136356800 0.534074090 0.690428180
0.343843760 0.568889140 0.819407570
0.392886130 0.760417730 0.421584540
0.530814020 0.682614220 0.293186330
0.596563720 0.692329070 0.532731410
0.329867160 0.693489600 0.504602430
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)
0.47044029 0.22405289 0.48138287
0.52627777 0.47631288 0.40990612
0.33374051 0.36527869 0.66622051
0.34948987 0.60474855 0.55793316
0.33198081 0.22934341 0.56998405
0.59045601 0.32883843 0.44179104
0.28679104 0.51946749 0.68868525
0.50301473 0.63988455 0.43066794
0.33049550 0.11601648 0.66513917
0.21254914 0.23284171 0.48041514
0.65494594 0.26547966 0.32464663
0.68957291 0.33843937 0.55234564
0.13635680 0.53407409 0.69042818
0.34384376 0.56888914 0.81940757
0.39288613 0.76041773 0.42158454
0.53081402 0.68261422 0.29318633
0.59656372 0.69232907 0.53273141
0.32986716 0.69348960 0.50460243
position of ions in cartesian coordinates (Angst):
4.70440290 2.24052890 4.81382870
5.26277770 4.76312880 4.09906120
3.33740510 3.65278690 6.66220510
3.49489870 6.04748550 5.57933160
3.31980810 2.29343410 5.69984050
5.90456010 3.28838430 4.41791040
2.86791040 5.19467490 6.88685250
5.03014730 6.39884550 4.30667940
3.30495500 1.16016480 6.65139170
2.12549140 2.32841710 4.80415140
6.54945940 2.65479660 3.24646630
6.89572910 3.38439370 5.52345640
1.36356800 5.34074090 6.90428180
3.43843760 5.68889140 8.19407570
3.92886130 7.60417730 4.21584540
5.30814020 6.82614220 2.93186330
5.96563720 6.92329070 5.32731410
3.29867160 6.93489600 5.04602430
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4052 (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) : 0.3731489E+03 (-0.1431127E+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 = 1138.77423132
-Hartree energ DENC = -2931.20375794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69547930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01006494
eigenvalues EBANDS = -267.85198054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.14885507 eV
energy without entropy = 373.13879013 energy(sigma->0) = 373.14550009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3689776E+03 (-0.3570333E+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 = 1138.77423132
-Hartree energ DENC = -2931.20375794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69547930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00345125
eigenvalues EBANDS = -636.82297648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.17124544 eV
energy without entropy = 4.16779419 energy(sigma->0) = 4.17009502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9788268E+02 (-0.9753735E+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 = 1138.77423132
-Hartree energ DENC = -2931.20375794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69547930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01190414
eigenvalues EBANDS = -734.71410557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.71143076 eV
energy without entropy = -93.72333490 energy(sigma->0) = -93.71539880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4718049E+01 (-0.4704163E+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 = 1138.77423132
-Hartree energ DENC = -2931.20375794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69547930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159895
eigenvalues EBANDS = -739.43184911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.42947950 eV
energy without entropy = -98.44107844 energy(sigma->0) = -98.43334581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1009062E+00 (-0.1008674E+00)
number of electron 49.9999945 magnetization
augmentation part 2.6649566 magnetization
Broyden mixing:
rms(total) = 0.21857E+01 rms(broyden)= 0.21848E+01
rms(prec ) = 0.26839E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -2931.20375794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69547930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159869
eigenvalues EBANDS = -739.53275509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.53038573 eV
energy without entropy = -98.54198442 energy(sigma->0) = -98.53425196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8249132E+01 (-0.2881282E+01)
number of electron 49.9999955 magnetization
augmentation part 2.1140353 magnetization
Broyden mixing:
rms(total) = 0.11254E+01 rms(broyden)= 0.11250E+01
rms(prec ) = 0.12617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
1.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3030.37704929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18595464
PAW double counting = 3068.57791898 -3006.90938926
entropy T*S EENTRO = 0.01164492
eigenvalues EBANDS = -637.17971663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28125413 eV
energy without entropy = -90.29289905 energy(sigma->0) = -90.28513577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8452850E+00 (-0.1745313E+00)
number of electron 49.9999956 magnetization
augmentation part 2.0275396 magnetization
Broyden mixing:
rms(total) = 0.46549E+00 rms(broyden)= 0.46543E+00
rms(prec ) = 0.57263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
1.1274 1.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3056.07768809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23175686
PAW double counting = 4626.07316169 -4564.51162660
entropy T*S EENTRO = 0.01161881
eigenvalues EBANDS = -612.57257431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43596914 eV
energy without entropy = -89.44758795 energy(sigma->0) = -89.43984208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3783272E+00 (-0.5993914E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0493289 magnetization
Broyden mixing:
rms(total) = 0.15746E+00 rms(broyden)= 0.15745E+00
rms(prec ) = 0.22066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
2.1669 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3071.18720798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44776954
PAW double counting = 5306.65419295 -5245.08973877
entropy T*S EENTRO = 0.01161569
eigenvalues EBANDS = -598.30365586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05764192 eV
energy without entropy = -89.06925760 energy(sigma->0) = -89.06151381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8583977E-01 (-0.1281016E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0508491 magnetization
Broyden mixing:
rms(total) = 0.43544E-01 rms(broyden)= 0.43521E-01
rms(prec ) = 0.89952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
2.3449 1.1021 1.1021 1.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3086.88118021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40894774
PAW double counting = 5582.28546015 -5520.77124902
entropy T*S EENTRO = 0.01161778
eigenvalues EBANDS = -583.43478111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97180215 eV
energy without entropy = -88.98341993 energy(sigma->0) = -88.97567474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1075706E-01 (-0.3766699E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0409610 magnetization
Broyden mixing:
rms(total) = 0.30422E-01 rms(broyden)= 0.30411E-01
rms(prec ) = 0.57760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
2.3940 2.3940 0.9253 1.1255 1.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3095.33765865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75178815
PAW double counting = 5617.92725155 -5556.42472281
entropy T*S EENTRO = 0.01161882
eigenvalues EBANDS = -575.29870466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96104509 eV
energy without entropy = -88.97266391 energy(sigma->0) = -88.96491803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2333649E-02 (-0.8771091E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0453197 magnetization
Broyden mixing:
rms(total) = 0.12260E-01 rms(broyden)= 0.12255E-01
rms(prec ) = 0.31748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
2.7164 2.1727 0.9806 1.1978 1.1522 1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3098.03025990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74249734
PAW double counting = 5554.63925808 -5493.09789844
entropy T*S EENTRO = 0.01161865
eigenvalues EBANDS = -572.63797698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96337874 eV
energy without entropy = -88.97499739 energy(sigma->0) = -88.96725163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2512852E-02 (-0.2374085E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0448023 magnetization
Broyden mixing:
rms(total) = 0.97232E-02 rms(broyden)= 0.97219E-02
rms(prec ) = 0.21752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
2.9455 2.6606 0.9458 1.4135 1.2749 1.1227 1.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3100.57304537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82296763
PAW double counting = 5560.78754760 -5499.24249663
entropy T*S EENTRO = 0.01161881
eigenvalues EBANDS = -570.18186614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96589159 eV
energy without entropy = -88.97751040 energy(sigma->0) = -88.96976453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.5187739E-02 (-0.1522479E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0459327 magnetization
Broyden mixing:
rms(total) = 0.71094E-02 rms(broyden)= 0.71077E-02
rms(prec ) = 0.12634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
3.7028 2.3403 2.3403 0.9283 1.1058 1.1058 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3102.03859783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81373617
PAW double counting = 5544.67536503 -5483.11928636
entropy T*S EENTRO = 0.01161857
eigenvalues EBANDS = -568.72329742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97107933 eV
energy without entropy = -88.98269790 energy(sigma->0) = -88.97495219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2602974E-02 (-0.8030808E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0442692 magnetization
Broyden mixing:
rms(total) = 0.31743E-02 rms(broyden)= 0.31719E-02
rms(prec ) = 0.68867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7984
4.7555 2.5410 2.3069 1.1584 1.1584 1.1628 1.1628 0.8944 1.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3103.12603412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84758525
PAW double counting = 5556.28574042 -5494.73387804
entropy T*S EENTRO = 0.01161877
eigenvalues EBANDS = -567.66809710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97368231 eV
energy without entropy = -88.98530108 energy(sigma->0) = -88.97755523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2731269E-02 (-0.4583978E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0439057 magnetization
Broyden mixing:
rms(total) = 0.28371E-02 rms(broyden)= 0.28353E-02
rms(prec ) = 0.46482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8276
5.5067 2.6308 2.2326 1.5953 1.1038 1.1038 0.9440 0.9440 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3103.37236593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84149933
PAW double counting = 5555.82090769 -5494.26952924
entropy T*S EENTRO = 0.01161891
eigenvalues EBANDS = -567.41792685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97641358 eV
energy without entropy = -88.98803248 energy(sigma->0) = -88.98028655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.1157754E-02 (-0.1003709E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0442842 magnetization
Broyden mixing:
rms(total) = 0.12862E-02 rms(broyden)= 0.12858E-02
rms(prec ) = 0.25709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9591
6.4508 2.9601 2.3732 2.0919 1.1372 1.1372 0.9269 1.1897 1.0372 1.1229
1.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3103.35100486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83476482
PAW double counting = 5555.25980036 -5493.70778714
entropy T*S EENTRO = 0.01161883
eigenvalues EBANDS = -567.43434584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97757133 eV
energy without entropy = -88.98919016 energy(sigma->0) = -88.98144427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1027631E-02 (-0.1369039E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0445619 magnetization
Broyden mixing:
rms(total) = 0.12164E-02 rms(broyden)= 0.12157E-02
rms(prec ) = 0.17591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9782
6.8818 3.4395 2.5630 1.9979 1.5476 1.0937 1.0937 1.1319 1.1319 0.9158
0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3103.32566864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83016519
PAW double counting = 5555.22172523 -5493.66939926
entropy T*S EENTRO = 0.01161879
eigenvalues EBANDS = -567.45642278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97859896 eV
energy without entropy = -88.99021775 energy(sigma->0) = -88.98247189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2493489E-03 (-0.2846895E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0444760 magnetization
Broyden mixing:
rms(total) = 0.77803E-03 rms(broyden)= 0.77769E-03
rms(prec ) = 0.10797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9420
7.0761 3.5494 2.4880 2.2199 1.1765 1.1765 1.2643 0.9178 0.9178 1.1361
1.1361 1.0940 1.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3103.33355618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83065911
PAW double counting = 5555.42173679 -5493.86953630
entropy T*S EENTRO = 0.01161884
eigenvalues EBANDS = -567.44915308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97884831 eV
energy without entropy = -88.99046715 energy(sigma->0) = -88.98272126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.1345556E-03 (-0.3404902E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0444151 magnetization
Broyden mixing:
rms(total) = 0.82388E-03 rms(broyden)= 0.82334E-03
rms(prec ) = 0.10866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
7.0679 3.8270 2.5391 2.5391 1.6969 1.0877 1.0877 1.1979 1.1979 1.1152
1.1152 0.8992 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3103.31649529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82970716
PAW double counting = 5555.08396669 -5493.53166580
entropy T*S EENTRO = 0.01161884
eigenvalues EBANDS = -567.46549699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97898286 eV
energy without entropy = -88.99060170 energy(sigma->0) = -88.98285581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.7003490E-04 (-0.1090193E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0443591 magnetization
Broyden mixing:
rms(total) = 0.61740E-03 rms(broyden)= 0.61726E-03
rms(prec ) = 0.78973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
7.5782 4.3425 2.8279 2.6034 1.9168 1.4197 1.1273 1.1273 0.9047 0.9728
0.9728 1.0923 1.0923 1.0093 1.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3103.31465218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82996557
PAW double counting = 5555.21016904 -5493.65795601
entropy T*S EENTRO = 0.01161882
eigenvalues EBANDS = -567.46758065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97905290 eV
energy without entropy = -88.99067172 energy(sigma->0) = -88.98292584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2202010E-04 (-0.6518965E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0443536 magnetization
Broyden mixing:
rms(total) = 0.24783E-03 rms(broyden)= 0.24760E-03
rms(prec ) = 0.31967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9801
7.7720 4.6963 2.6766 2.6766 1.8981 1.5905 1.0800 1.0800 1.1452 1.1452
1.1056 1.1056 0.9204 0.9030 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3103.31828358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83031676
PAW double counting = 5555.23944472 -5493.68721987
entropy T*S EENTRO = 0.01161883
eigenvalues EBANDS = -567.46433429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97907492 eV
energy without entropy = -88.99069375 energy(sigma->0) = -88.98294786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7356333E-05 (-0.3486697E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0443536 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77423132
-Hartree energ DENC = -3103.31605747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83014445
PAW double counting = 5555.09640773 -5493.54417687
entropy T*S EENTRO = 0.01161883
eigenvalues EBANDS = -567.46640147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97908228 eV
energy without entropy = -88.99070111 energy(sigma->0) = -88.98295522
--------------------------------------------------------------------------------------------------------
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 -79.5988 2 -79.3472 3 -79.8689 4 -80.4465 5 -93.2494
6 -92.9255 7 -93.5409 8 -92.9783 9 -39.7731 10 -39.8429
11 -39.4781 12 -39.4887 13 -39.9353 14 -39.8767 15 -39.1868
16 -38.9656 17 -39.5446 18 -43.3361
E-fermi : -5.0673 XC(G=0): -2.5861 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7681 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.662 -16.739 -0.051 -0.024 0.010 0.064 0.030 -0.012
-16.739 20.538 0.065 0.031 -0.013 -0.082 -0.039 0.016
-0.051 0.065 -10.242 0.012 -0.041 12.650 -0.016 0.055
-0.024 0.031 0.012 -10.233 0.058 -0.016 12.637 -0.077
0.010 -0.013 -0.041 0.058 -10.320 0.055 -0.077 12.754
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0.030 -0.039 -0.016 12.637 -0.077 0.021 -15.526 0.104
-0.012 0.016 0.055 -0.077 12.754 -0.074 0.104 -15.683
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.181 0.080 -0.030 0.073 0.033 -0.013
0.570 0.141 0.167 0.079 -0.033 0.034 0.015 -0.006
0.181 0.167 2.289 -0.028 0.079 0.295 -0.017 0.056
0.080 0.079 -0.028 2.287 -0.115 -0.017 0.285 -0.079
-0.030 -0.033 0.079 -0.115 2.436 0.056 -0.080 0.400
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0.033 0.015 -0.017 0.285 -0.080 -0.005 0.041 -0.022
-0.013 -0.006 0.056 -0.079 0.400 0.016 -0.022 0.073
------------------------ 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 -18.23353 1326.47574 -169.47016 -84.82892 -93.90185 -706.80701
Hartree 736.56197 1719.12660 647.62389 -52.08010 -55.01260 -487.52345
E(xc) -204.30122 -203.42348 -204.47660 -0.03848 -0.33346 -0.67706
Local -1301.75022 -3594.39555 -1070.87385 132.67999 141.17187 1178.41050
n-local 13.43411 14.78361 16.10267 -1.84491 1.21779 1.66181
augment 7.90958 6.37190 7.88327 0.53852 0.23451 0.40760
Kinetic 756.09877 720.39068 763.22338 6.79600 5.69963 13.00153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7474797 -3.1374541 -2.4543415 1.2221090 -0.9241171 -1.5260629
in kB -4.4019497 -5.0267579 -3.9322903 1.9580353 -1.4805995 -2.4450235
external PRESSURE = -4.4536660 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
-----------------------------------------------------------------------------------------------
-.448E+02 0.207E+03 0.713E+02 0.488E+02 -.228E+03 -.812E+02 -.449E+01 0.208E+02 0.101E+02 0.113E-03 -.360E-03 -.319E-03
-.830E+02 -.325E+02 0.151E+03 0.758E+02 0.319E+02 -.162E+03 0.724E+01 0.291E+00 0.113E+02 -.596E-04 -.601E-04 -.280E-03
0.533E+02 0.710E+02 -.179E+03 -.430E+02 -.778E+02 0.192E+03 -.104E+02 0.657E+01 -.137E+02 0.883E-04 -.210E-03 0.248E-03
0.831E+02 -.126E+03 -.250E+02 -.745E+02 0.118E+03 0.209E+02 -.891E+01 0.800E+01 0.438E+01 0.244E-03 0.218E-03 -.258E-03
0.122E+03 0.143E+03 -.130E+02 -.124E+03 -.145E+03 0.132E+02 0.207E+01 0.291E+01 0.515E-01 -.137E-03 -.563E-04 0.820E-04
-.178E+03 0.590E+02 0.446E+02 0.181E+03 -.605E+02 -.445E+02 -.339E+01 0.167E+01 -.216E+00 0.190E-03 -.131E-03 -.171E-03
0.111E+03 -.775E+02 -.148E+03 -.113E+03 0.772E+02 0.151E+03 0.194E+01 0.506E+00 -.288E+01 0.340E-03 0.368E-03 -.590E-03
-.584E+02 -.146E+03 0.598E+02 0.679E+02 0.152E+03 -.646E+02 -.938E+01 -.559E+01 0.458E+01 -.349E-03 0.166E-03 0.168E-03
0.104E+02 0.416E+02 -.307E+02 -.105E+02 -.442E+02 0.327E+02 0.775E-02 0.245E+01 -.212E+01 -.362E-04 -.985E-04 0.223E-04
0.463E+02 0.157E+02 0.260E+02 -.487E+02 -.156E+02 -.278E+02 0.251E+01 -.667E-01 0.190E+01 -.890E-04 -.286E-04 -.412E-04
-.332E+02 0.225E+02 0.392E+02 0.347E+02 -.238E+02 -.420E+02 -.140E+01 0.144E+01 0.253E+01 0.962E-04 -.988E-04 -.107E-03
-.471E+02 0.542E+01 -.276E+02 0.492E+02 -.515E+01 0.300E+02 -.211E+01 -.181E+00 -.232E+01 0.105E-03 -.160E-04 0.279E-04
0.503E+02 -.105E+02 -.143E+02 -.530E+02 0.107E+02 0.142E+02 0.305E+01 -.279E+00 -.727E-01 -.889E-04 -.312E-06 0.188E-04
-.551E+01 -.199E+02 -.487E+02 0.662E+01 0.207E+02 0.510E+02 -.115E+01 -.993E+00 -.270E+01 0.372E-04 0.577E-04 0.817E-04
0.120E+02 -.447E+02 0.239E+02 -.128E+02 0.466E+02 -.246E+02 0.791E+00 -.202E+01 0.803E+00 0.902E-05 0.403E-04 0.258E-04
-.134E+02 -.260E+02 0.451E+02 0.145E+02 0.269E+02 -.486E+02 -.504E+00 -.990E+00 0.298E+01 0.543E-04 0.969E-04 -.719E-04
-.395E+02 -.302E+02 -.219E+02 0.416E+02 0.314E+02 0.240E+02 -.200E+01 -.115E+01 -.218E+01 -.124E-04 0.745E-04 -.173E-05
0.390E+02 -.796E+02 0.321E+02 -.406E+02 0.839E+02 -.340E+02 0.135E+01 -.435E+01 0.243E+01 0.105E-03 -.528E-03 0.375E-03
-----------------------------------------------------------------------------------------------
0.248E+02 -.290E+02 -.149E+02 0.497E-13 -.142E-13 -.121E-12 -.248E+02 0.290E+02 0.149E+02 0.609E-03 -.566E-03 -.790E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70440 2.24053 4.81383 -0.515267 -0.184177 0.273351
5.26278 4.76313 4.09906 0.058044 -0.290966 0.084140
3.33741 3.65279 6.66221 -0.130150 -0.301846 -0.084215
3.49490 6.04749 5.57933 -0.313337 -0.200205 0.243326
3.31981 2.29343 5.69984 0.217404 0.343394 0.263343
5.90456 3.28838 4.41791 0.033827 0.242114 -0.097547
2.86791 5.19467 6.88685 -0.212065 0.147083 0.233244
5.03015 6.39885 4.30668 0.120287 0.357136 -0.216899
3.30495 1.16016 6.65139 -0.040686 -0.171349 -0.068438
2.12549 2.32842 4.80415 0.084769 -0.017348 0.027410
6.54946 2.65480 3.24647 0.044727 0.179566 -0.230487
6.89573 3.38439 5.52346 -0.019374 0.084943 0.119394
1.36357 5.34074 6.90428 0.373284 -0.005960 -0.132147
3.43844 5.68889 8.19408 -0.045733 -0.103030 -0.423124
3.92886 7.60418 4.21585 -0.044679 -0.108939 0.072896
5.30814 6.82614 2.93186 0.572430 -0.046320 -0.589582
5.96564 6.92329 5.32731 0.101702 0.069254 0.000555
3.29867 6.93490 5.04602 -0.285181 0.006651 0.524780
-----------------------------------------------------------------------------------
total drift: -0.007010 0.001933 0.001684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.9790822756 eV
energy without entropy= -88.9907011076 energy(sigma->0) = -88.98295522
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.968 0.006 4.214
2 1.233 2.974 0.004 4.212
3 1.235 2.973 0.005 4.213
4 1.246 2.952 0.007 4.205
5 0.673 0.948 0.295 1.916
6 0.671 0.961 0.311 1.942
7 0.672 0.941 0.288 1.900
8 0.661 0.910 0.246 1.816
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.149 0.001 0.000 0.149
14 0.149 0.001 0.000 0.149
15 0.150 0.001 0.000 0.151
16 0.156 0.001 0.000 0.157
17 0.152 0.001 0.000 0.153
18 0.126 0.006 0.000 0.131
--------------------------------------------------
tot 9.12 15.64 1.16 25.92
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.112
User time (sec): 158.272
System time (sec): 0.840
Elapsed time (sec): 159.223
Maximum memory used (kb): 887920.
Average memory used (kb): N/A
Minor page faults: 155976
Major page faults: 0
Voluntary context switches: 3185