iterations/neb0_image01_iter241_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 07:45:06
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 0.463 0.259 0.479- 5 1.64 6 1.64
2 0.555 0.478 0.349- 6 1.64 8 1.65
3 0.322 0.371 0.682- 5 1.64 7 1.65
4 0.271 0.635 0.624- 18 0.97 7 1.65
5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.120 0.645- 5 1.49
10 0.209 0.259 0.481- 5 1.49
11 0.664 0.251 0.327- 6 1.48
12 0.683 0.371 0.542- 6 1.49
13 0.107 0.494 0.748- 7 1.49
14 0.322 0.546 0.862- 7 1.49
15 0.406 0.680 0.307- 8 1.49
16 0.649 0.707 0.280- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.359 0.675 0.614- 4 0.97
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)
0.462563660 0.259338320 0.479491780
0.555468870 0.477713860 0.349039560
0.321770050 0.370726800 0.681903990
0.270926760 0.634620440 0.624275730
0.327244720 0.249679580 0.571061410
0.596090380 0.338437030 0.425871520
0.253529930 0.511868430 0.733522180
0.540483270 0.641329850 0.358685680
0.331413480 0.120179350 0.644581070
0.208668530 0.258985760 0.480794480
0.663722290 0.250752130 0.326975110
0.683136810 0.371354090 0.542474550
0.106627950 0.493896230 0.748465960
0.321591530 0.545547130 0.861712810
0.406366300 0.680468550 0.306909500
0.648837890 0.706617710 0.279666050
0.552697960 0.686206120 0.501588130
0.358945520 0.674796360 0.614038390
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)
0.46256366 0.25933832 0.47949178
0.55546887 0.47771386 0.34903956
0.32177005 0.37072680 0.68190399
0.27092676 0.63462044 0.62427573
0.32724472 0.24967958 0.57106141
0.59609038 0.33843703 0.42587152
0.25352993 0.51186843 0.73352218
0.54048327 0.64132985 0.35868568
0.33141348 0.12017935 0.64458107
0.20866853 0.25898576 0.48079448
0.66372229 0.25075213 0.32697511
0.68313681 0.37135409 0.54247455
0.10662795 0.49389623 0.74846596
0.32159153 0.54554713 0.86171281
0.40636630 0.68046855 0.30690950
0.64883789 0.70661771 0.27966605
0.55269796 0.68620612 0.50158813
0.35894552 0.67479636 0.61403839
position of ions in cartesian coordinates (Angst):
4.62563660 2.59338320 4.79491780
5.55468870 4.77713860 3.49039560
3.21770050 3.70726800 6.81903990
2.70926760 6.34620440 6.24275730
3.27244720 2.49679580 5.71061410
5.96090380 3.38437030 4.25871520
2.53529930 5.11868430 7.33522180
5.40483270 6.41329850 3.58685680
3.31413480 1.20179350 6.44581070
2.08668530 2.58985760 4.80794480
6.63722290 2.50752130 3.26975110
6.83136810 3.71354090 5.42474550
1.06627950 4.93896230 7.48465960
3.21591530 5.45547130 8.61712810
4.06366300 6.80468550 3.06909500
6.48837890 7.06617710 2.79666050
5.52697960 6.86206120 5.01588130
3.58945520 6.74796360 6.14038390
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3652705E+03 (-0.1429675E+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 = 832.26461108
-Hartree energ DENC = -2627.29275745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82059386
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00194043
eigenvalues EBANDS = -272.24870499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.27050093 eV
energy without entropy = 365.26856050 energy(sigma->0) = 365.26985412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3620465E+03 (-0.3488829E+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 = 832.26461108
-Hartree energ DENC = -2627.29275745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82059386
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00302965
eigenvalues EBANDS = -634.29632473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22397041 eV
energy without entropy = 3.22094076 energy(sigma->0) = 3.22296053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9868817E+02 (-0.9834324E+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 = 832.26461108
-Hartree energ DENC = -2627.29275745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82059386
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02053929
eigenvalues EBANDS = -733.00200129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46419651 eV
energy without entropy = -95.48473580 energy(sigma->0) = -95.47104294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4746882E+01 (-0.4734678E+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 = 832.26461108
-Hartree energ DENC = -2627.29275745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82059386
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03048570
eigenvalues EBANDS = -737.75882997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21107878 eV
energy without entropy = -100.24156447 energy(sigma->0) = -100.22124068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9385596E-01 (-0.9380992E-01)
number of electron 50.0000090 magnetization
augmentation part 2.6712049 magnetization
Broyden mixing:
rms(total) = 0.22175E+01 rms(broyden)= 0.22165E+01
rms(prec ) = 0.27279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2627.29275745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82059386
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03004344
eigenvalues EBANDS = -737.85224367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30493474 eV
energy without entropy = -100.33497818 energy(sigma->0) = -100.31494922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8614456E+01 (-0.3102943E+01)
number of electron 50.0000075 magnetization
augmentation part 2.1072730 magnetization
Broyden mixing:
rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01
rms(prec ) = 0.12981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2730.24312345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58576036
PAW double counting = 3099.54197832 -3037.95186733
entropy T*S EENTRO = 0.02200134
eigenvalues EBANDS = -631.54499042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69047890 eV
energy without entropy = -91.71248024 energy(sigma->0) = -91.69781268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7993577E+00 (-0.1828699E+00)
number of electron 50.0000074 magnetization
augmentation part 2.0208049 magnetization
Broyden mixing:
rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.58927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1420 1.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2756.16032932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66037486
PAW double counting = 4713.37751824 -4651.89255475
entropy T*S EENTRO = 0.01985889
eigenvalues EBANDS = -606.79575142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89112123 eV
energy without entropy = -90.91098011 energy(sigma->0) = -90.89774085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3762019E+00 (-0.5512407E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0440386 magnetization
Broyden mixing:
rms(total) = 0.16808E+00 rms(broyden)= 0.16807E+00
rms(prec ) = 0.22764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2048 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2770.96145799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89343831
PAW double counting = 5422.23851055 -5360.75361823
entropy T*S EENTRO = 0.01824322
eigenvalues EBANDS = -592.84979747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51491934 eV
energy without entropy = -90.53316256 energy(sigma->0) = -90.52100042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8364921E-01 (-0.1340414E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0471749 magnetization
Broyden mixing:
rms(total) = 0.42337E-01 rms(broyden)= 0.42314E-01
rms(prec ) = 0.83600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
2.3943 1.1064 1.1064 1.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2786.86934186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92646445
PAW double counting = 5731.00098770 -5669.57174232
entropy T*S EENTRO = 0.01746179
eigenvalues EBANDS = -577.83486217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43127014 eV
energy without entropy = -90.44873193 energy(sigma->0) = -90.43709074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4706970E-02 (-0.4689412E-02)
number of electron 50.0000074 magnetization
augmentation part 2.0360616 magnetization
Broyden mixing:
rms(total) = 0.31985E-01 rms(broyden)= 0.31971E-01
rms(prec ) = 0.53487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
2.2945 2.2945 0.9163 1.1213 1.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2795.66700264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30200638
PAW double counting = 5768.20075087 -5706.78598778
entropy T*S EENTRO = 0.01707819
eigenvalues EBANDS = -569.39317047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42656317 eV
energy without entropy = -90.44364136 energy(sigma->0) = -90.43225590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3917116E-02 (-0.7085539E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0389208 magnetization
Broyden mixing:
rms(total) = 0.12889E-01 rms(broyden)= 0.12888E-01
rms(prec ) = 0.31139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6718 1.9387 1.0163 1.2118 1.2346 1.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2796.35215402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23707670
PAW double counting = 5712.63535409 -5651.18636496
entropy T*S EENTRO = 0.01673074
eigenvalues EBANDS = -568.68088511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43048028 eV
energy without entropy = -90.44721102 energy(sigma->0) = -90.43605720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3573090E-02 (-0.7123805E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0435073 magnetization
Broyden mixing:
rms(total) = 0.13528E-01 rms(broyden)= 0.13518E-01
rms(prec ) = 0.23323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
2.6240 2.5783 0.9521 1.1188 1.1188 1.0851 1.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2798.71876210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30807155
PAW double counting = 5712.26885697 -5650.80748776
entropy T*S EENTRO = 0.01630549
eigenvalues EBANDS = -566.40079981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43405337 eV
energy without entropy = -90.45035886 energy(sigma->0) = -90.43948854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2392247E-02 (-0.1741939E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0415293 magnetization
Broyden mixing:
rms(total) = 0.74588E-02 rms(broyden)= 0.74571E-02
rms(prec ) = 0.14507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6327
3.2507 2.5737 1.9532 0.9262 1.0862 1.0862 1.0926 1.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2799.64126964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30305580
PAW double counting = 5696.88588578 -5635.42401366
entropy T*S EENTRO = 0.01630211
eigenvalues EBANDS = -565.47616830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43644562 eV
energy without entropy = -90.45274773 energy(sigma->0) = -90.44187966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3088048E-02 (-0.1381920E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0401835 magnetization
Broyden mixing:
rms(total) = 0.64141E-02 rms(broyden)= 0.64110E-02
rms(prec ) = 0.97070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7080
4.3790 2.4170 2.4170 1.1421 1.1421 1.0612 0.8901 0.9620 0.9620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2801.02389745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33546915
PAW double counting = 5705.29786689 -5643.83628228
entropy T*S EENTRO = 0.01615567
eigenvalues EBANDS = -564.12860793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43953367 eV
energy without entropy = -90.45568934 energy(sigma->0) = -90.44491889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1806099E-02 (-0.3484322E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0391381 magnetization
Broyden mixing:
rms(total) = 0.52801E-02 rms(broyden)= 0.52791E-02
rms(prec ) = 0.75308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
4.9880 2.5691 2.4454 1.0636 1.0636 1.3158 1.0745 1.0745 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2801.56657716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35135823
PAW double counting = 5710.09428447 -5648.63553574
entropy T*S EENTRO = 0.01604900
eigenvalues EBANDS = -563.60068086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44133977 eV
energy without entropy = -90.45738877 energy(sigma->0) = -90.44668943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1411067E-02 (-0.9636948E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0413300 magnetization
Broyden mixing:
rms(total) = 0.35208E-02 rms(broyden)= 0.35154E-02
rms(prec ) = 0.49480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
6.0708 2.9631 2.5582 1.8375 1.0145 1.0145 1.1156 1.1156 0.9792 0.9792
0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2801.47240052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33556930
PAW double counting = 5703.97716488 -5642.51374551
entropy T*S EENTRO = 0.01600148
eigenvalues EBANDS = -563.68510274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44275084 eV
energy without entropy = -90.45875231 energy(sigma->0) = -90.44808466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7766147E-03 (-0.1309136E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0413646 magnetization
Broyden mixing:
rms(total) = 0.31971E-02 rms(broyden)= 0.31968E-02
rms(prec ) = 0.40040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8717
6.5015 3.0868 2.4243 2.2319 1.0279 1.0279 1.1404 1.1404 0.9962 0.9962
0.9943 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2801.51157837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33330627
PAW double counting = 5704.79516278 -5643.33203238
entropy T*S EENTRO = 0.01602357
eigenvalues EBANDS = -563.64417160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44352745 eV
energy without entropy = -90.45955102 energy(sigma->0) = -90.44886864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2981779E-03 (-0.9876444E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0411559 magnetization
Broyden mixing:
rms(total) = 0.13637E-02 rms(broyden)= 0.13625E-02
rms(prec ) = 0.17684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
6.9561 3.5779 2.4415 2.4415 1.7041 1.0560 1.0560 1.1325 1.1325 0.9836
0.9836 0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2801.47251939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33016065
PAW double counting = 5705.69822591 -5644.23457853
entropy T*S EENTRO = 0.01602368
eigenvalues EBANDS = -563.68090023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44382563 eV
energy without entropy = -90.45984931 energy(sigma->0) = -90.44916686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1643476E-03 (-0.5697044E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0405469 magnetization
Broyden mixing:
rms(total) = 0.83674E-03 rms(broyden)= 0.83557E-03
rms(prec ) = 0.10331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9240
7.1866 3.9514 2.6459 2.2068 1.8036 1.0401 1.0401 1.1196 1.1196 1.0904
1.0904 0.9821 0.8298 0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2801.52101619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33375975
PAW double counting = 5708.59005879 -5647.12735461
entropy T*S EENTRO = 0.01601884
eigenvalues EBANDS = -563.63521884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44398998 eV
energy without entropy = -90.46000882 energy(sigma->0) = -90.44932959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3244061E-04 (-0.4190937E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0405183 magnetization
Broyden mixing:
rms(total) = 0.91420E-03 rms(broyden)= 0.91410E-03
rms(prec ) = 0.11197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9604
7.5912 4.1374 2.5518 2.2650 2.2650 1.0715 1.0715 1.1333 1.1333 1.2562
1.1497 1.1497 0.9221 0.8540 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2801.52227885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33395280
PAW double counting = 5708.32001260 -5646.85747437
entropy T*S EENTRO = 0.01602951
eigenvalues EBANDS = -563.63402639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44402242 eV
energy without entropy = -90.46005193 energy(sigma->0) = -90.44936559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3781901E-04 (-0.7527406E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0405317 magnetization
Broyden mixing:
rms(total) = 0.56302E-03 rms(broyden)= 0.56292E-03
rms(prec ) = 0.71671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9332
7.6257 4.3382 2.7974 2.7974 2.1233 1.4538 1.0625 1.0625 1.0521 1.0521
1.1077 1.1077 0.9217 0.8372 0.8372 0.7546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2801.51110137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33367472
PAW double counting = 5707.07422813 -5645.61174559
entropy T*S EENTRO = 0.01603093
eigenvalues EBANDS = -563.64490933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44406024 eV
energy without entropy = -90.46009117 energy(sigma->0) = -90.44940388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7515902E-05 (-0.6564585E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0405317 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.26461108
-Hartree energ DENC = -2801.49850713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33295734
PAW double counting = 5706.72593143 -5645.26322604
entropy T*S EENTRO = 0.01602284
eigenvalues EBANDS = -563.65700846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44406775 eV
energy without entropy = -90.46009059 energy(sigma->0) = -90.44940870
--------------------------------------------------------------------------------------------------------
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 -79.6974 2 -79.7363 3 -79.6284 4 -79.6160 5 -93.0977
6 -93.1438 7 -92.9702 8 -92.9026 9 -39.6163 10 -39.6005
11 -39.6848 12 -39.6536 13 -39.6253 14 -39.5804 15 -39.8003
16 -39.8288 17 -39.9488 18 -43.8819
E-fermi : -5.8062 XC(G=0): -2.6608 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1896 2.00000
2 -24.0157 2.00000
3 -23.6747 2.00000
4 -23.3356 2.00000
5 -14.1147 2.00000
6 -13.3777 2.00000
7 -12.6443 2.00000
8 -11.5993 2.00000
9 -10.6019 2.00000
10 -9.7054 2.00000
11 -9.4606 2.00000
12 -9.2536 2.00000
13 -9.0452 2.00000
14 -8.6100 2.00000
15 -8.4503 2.00000
16 -8.2208 2.00000
17 -7.9251 2.00000
18 -7.7461 2.00000
19 -7.1480 2.00000
20 -6.8652 2.00000
21 -6.7399 2.00000
22 -6.5645 2.00000
23 -6.3410 2.00103
24 -6.2189 2.01295
25 -5.9686 1.98606
26 -0.0294 0.00000
27 0.0318 0.00000
28 0.5364 0.00000
29 0.6666 0.00000
30 0.7164 0.00000
31 1.0800 0.00000
32 1.3724 0.00000
33 1.4948 0.00000
34 1.6279 0.00000
35 1.6384 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1902 2.00000
2 -24.0162 2.00000
3 -23.6751 2.00000
4 -23.3360 2.00000
5 -14.1150 2.00000
6 -13.3780 2.00000
7 -12.6449 2.00000
8 -11.5996 2.00000
9 -10.6015 2.00000
10 -9.7051 2.00000
11 -9.4633 2.00000
12 -9.2538 2.00000
13 -9.0449 2.00000
14 -8.6104 2.00000
15 -8.4504 2.00000
16 -8.2204 2.00000
17 -7.9262 2.00000
18 -7.7469 2.00000
19 -7.1503 2.00000
20 -6.8669 2.00000
21 -6.7405 2.00000
22 -6.5655 2.00000
23 -6.3440 2.00096
24 -6.2127 2.01437
25 -5.9743 1.99947
26 0.0143 0.00000
27 0.1095 0.00000
28 0.5796 0.00000
29 0.6727 0.00000
30 0.7787 0.00000
31 0.9351 0.00000
32 1.2216 0.00000
33 1.4249 0.00000
34 1.6355 0.00000
35 1.6818 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1901 2.00000
2 -24.0162 2.00000
3 -23.6751 2.00000
4 -23.3360 2.00000
5 -14.1147 2.00000
6 -13.3778 2.00000
7 -12.6457 2.00000
8 -11.6000 2.00000
9 -10.5999 2.00000
10 -9.7062 2.00000
11 -9.4613 2.00000
12 -9.2544 2.00000
13 -9.0451 2.00000
14 -8.6087 2.00000
15 -8.4537 2.00000
16 -8.2228 2.00000
17 -7.9293 2.00000
18 -7.7459 2.00000
19 -7.1472 2.00000
20 -6.8673 2.00000
21 -6.7443 2.00000
22 -6.5641 2.00000
23 -6.3380 2.00111
24 -6.2195 2.01282
25 -5.9635 1.97295
26 -0.0107 0.00000
27 0.0771 0.00000
28 0.5067 0.00000
29 0.6482 0.00000
30 0.9657 0.00000
31 0.9684 0.00000
32 1.0620 0.00000
33 1.4119 0.00000
34 1.5703 0.00000
35 1.6987 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1901 2.00000
2 -24.0163 2.00000
3 -23.6752 2.00000
4 -23.3359 2.00000
5 -14.1151 2.00000
6 -13.3777 2.00000
7 -12.6449 2.00000
8 -11.6001 2.00000
9 -10.6017 2.00000
10 -9.7061 2.00000
11 -9.4617 2.00000
12 -9.2556 2.00000
13 -9.0433 2.00000
14 -8.6089 2.00000
15 -8.4509 2.00000
16 -8.2222 2.00000
17 -7.9266 2.00000
18 -7.7464 2.00000
19 -7.1501 2.00000
20 -6.8632 2.00000
21 -6.7409 2.00000
22 -6.5638 2.00000
23 -6.3444 2.00095
24 -6.2205 2.01261
25 -5.9691 1.98731
26 0.0083 0.00000
27 0.1312 0.00000
28 0.4811 0.00000
29 0.6562 0.00000
30 0.7829 0.00000
31 1.0116 0.00000
32 1.1452 0.00000
33 1.4131 0.00000
34 1.5996 0.00000
35 1.6669 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1901 2.00000
2 -24.0162 2.00000
3 -23.6752 2.00000
4 -23.3360 2.00000
5 -14.1147 2.00000
6 -13.3778 2.00000
7 -12.6458 2.00000
8 -11.5998 2.00000
9 -10.5992 2.00000
10 -9.7055 2.00000
11 -9.4635 2.00000
12 -9.2543 2.00000
13 -9.0442 2.00000
14 -8.6087 2.00000
15 -8.4536 2.00000
16 -8.2220 2.00000
17 -7.9297 2.00000
18 -7.7461 2.00000
19 -7.1489 2.00000
20 -6.8680 2.00000
21 -6.7438 2.00000
22 -6.5644 2.00000
23 -6.3402 2.00105
24 -6.2127 2.01437
25 -5.9681 1.98483
26 0.0306 0.00000
27 0.1218 0.00000
28 0.5827 0.00000
29 0.7263 0.00000
30 0.8423 0.00000
31 1.0287 0.00000
32 1.1973 0.00000
33 1.2703 0.00000
34 1.4545 0.00000
35 1.5282 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1901 2.00000
2 -24.0162 2.00000
3 -23.6752 2.00000
4 -23.3359 2.00000
5 -14.1148 2.00000
6 -13.3775 2.00000
7 -12.6459 2.00000
8 -11.6001 2.00000
9 -10.5994 2.00000
10 -9.7063 2.00000
11 -9.4618 2.00000
12 -9.2563 2.00000
13 -9.0427 2.00000
14 -8.6071 2.00000
15 -8.4540 2.00000
16 -8.2238 2.00000
17 -7.9301 2.00000
18 -7.7457 2.00000
19 -7.1486 2.00000
20 -6.8643 2.00000
21 -6.7444 2.00000
22 -6.5627 2.00000
23 -6.3408 2.00103
24 -6.2205 2.01260
25 -5.9631 1.97182
26 0.0282 0.00000
27 0.1419 0.00000
28 0.5368 0.00000
29 0.6713 0.00000
30 0.8091 0.00000
31 0.9997 0.00000
32 1.1192 0.00000
33 1.2930 0.00000
34 1.4455 0.00000
35 1.7741 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1899 2.00000
2 -24.0162 2.00000
3 -23.6751 2.00000
4 -23.3360 2.00000
5 -14.1151 2.00000
6 -13.3777 2.00000
7 -12.6450 2.00000
8 -11.5999 2.00000
9 -10.6011 2.00000
10 -9.7053 2.00000
11 -9.4637 2.00000
12 -9.2555 2.00000
13 -9.0426 2.00000
14 -8.6087 2.00000
15 -8.4507 2.00000
16 -8.2213 2.00000
17 -7.9270 2.00000
18 -7.7469 2.00000
19 -7.1519 2.00000
20 -6.8639 2.00000
21 -6.7404 2.00000
22 -6.5641 2.00000
23 -6.3465 2.00090
24 -6.2136 2.01416
25 -5.9738 1.99836
26 0.0269 0.00000
27 0.2083 0.00000
28 0.6176 0.00000
29 0.6630 0.00000
30 0.7943 0.00000
31 0.9922 0.00000
32 1.1821 0.00000
33 1.2691 0.00000
34 1.3839 0.00000
35 1.5784 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1898 2.00000
2 -24.0158 2.00000
3 -23.6747 2.00000
4 -23.3356 2.00000
5 -14.1146 2.00000
6 -13.3773 2.00000
7 -12.6457 2.00000
8 -11.5995 2.00000
9 -10.5985 2.00000
10 -9.7053 2.00000
11 -9.4638 2.00000
12 -9.2557 2.00000
13 -9.0416 2.00000
14 -8.6067 2.00000
15 -8.4534 2.00000
16 -8.2225 2.00000
17 -7.9301 2.00000
18 -7.7452 2.00000
19 -7.1498 2.00000
20 -6.8644 2.00000
21 -6.7436 2.00000
22 -6.5625 2.00000
23 -6.3423 2.00100
24 -6.2131 2.01429
25 -5.9674 1.98301
26 0.0627 0.00000
27 0.1880 0.00000
28 0.5763 0.00000
29 0.6771 0.00000
30 0.9485 0.00000
31 1.0783 0.00000
32 1.1293 0.00000
33 1.2787 0.00000
34 1.4071 0.00000
35 1.5100 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.765 -0.034 -0.019 0.002 0.042 0.024 -0.002
-16.765 20.572 0.043 0.024 -0.002 -0.054 -0.030 0.003
-0.034 0.043 -10.244 0.017 -0.040 12.654 -0.023 0.053
-0.019 0.024 0.017 -10.258 0.067 -0.023 12.673 -0.090
0.002 -0.002 -0.040 0.067 -10.345 0.053 -0.090 12.788
0.042 -0.054 12.654 -0.023 0.053 -15.549 0.031 -0.072
0.024 -0.030 -0.023 12.673 -0.090 0.031 -15.574 0.121
-0.002 0.003 0.053 -0.090 12.788 -0.072 0.121 -15.729
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.116 0.065 -0.007 0.047 0.026 -0.002
0.579 0.140 0.109 0.060 -0.005 0.021 0.012 -0.001
0.116 0.109 2.263 -0.034 0.081 0.274 -0.024 0.055
0.065 0.060 -0.034 2.305 -0.135 -0.024 0.296 -0.092
-0.007 -0.005 0.081 -0.135 2.467 0.055 -0.092 0.412
0.047 0.021 0.274 -0.024 0.055 0.037 -0.007 0.016
0.026 0.012 -0.024 0.296 -0.092 -0.007 0.044 -0.026
-0.002 -0.001 0.055 -0.092 0.412 0.016 -0.026 0.077
------------------------ 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 -15.39299 848.79853 -1.14298 -34.30428 -84.20156 -599.33913
Hartree 713.47919 1306.23336 781.78447 -42.86215 -45.83901 -424.94407
E(xc) -204.04702 -203.54496 -204.31692 0.08349 -0.08491 -0.35582
Local -1271.69465 -2713.89848 -1373.92749 84.66510 125.32180 1009.30656
n-local 16.99938 16.51711 15.87906 0.40134 -0.52742 -0.28849
augment 6.84420 6.74979 8.14100 -0.53918 0.29816 0.60086
Kinetic 742.85228 728.46925 762.81681 -7.47114 4.91543 14.98320
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4265573 -3.1423394 -3.2329920 -0.0268232 -0.1175159 -0.0368926
in kB -5.4899524 -5.0345850 -5.1798266 -0.0429755 -0.1882814 -0.0591085
external PRESSURE = -5.2347880 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
-----------------------------------------------------------------------------------------------
-.273E+02 0.160E+03 0.557E+02 0.280E+02 -.174E+03 -.634E+02 -.506E+00 0.138E+02 0.765E+01 -.360E-03 -.922E-03 0.233E-03
-.511E+02 -.338E+02 0.143E+03 0.461E+02 0.284E+02 -.160E+03 0.496E+01 0.542E+01 0.174E+02 0.618E-03 0.256E-03 -.133E-02
0.139E+02 0.615E+02 -.140E+03 -.191E+01 -.648E+02 0.152E+03 -.120E+02 0.342E+01 -.122E+02 -.398E-04 -.319E-03 0.368E-03
0.101E+03 -.161E+03 0.314E+02 -.134E+03 0.169E+03 -.485E+02 0.331E+02 -.775E+01 0.171E+02 -.159E-02 0.986E-03 -.525E-04
0.105E+03 0.136E+03 0.134E+01 -.108E+03 -.138E+03 -.162E+01 0.270E+01 0.229E+01 0.325E+00 -.398E-03 -.471E-03 0.289E-03
-.155E+03 0.669E+02 0.156E+02 0.159E+03 -.678E+02 -.149E+02 -.381E+01 0.798E+00 -.593E+00 0.373E-03 0.162E-03 -.256E-03
0.861E+02 -.328E+02 -.141E+03 -.875E+02 0.344E+02 0.143E+03 0.147E+01 -.168E+01 -.249E+01 -.249E-03 0.125E-02 -.593E-03
-.210E+02 -.145E+03 0.392E+02 0.206E+02 0.148E+03 -.393E+02 0.426E+00 -.301E+01 0.775E-01 0.150E-03 0.127E-04 -.307E-03
0.741E+01 0.446E+02 -.224E+02 -.733E+01 -.473E+02 0.239E+02 -.885E-01 0.275E+01 -.157E+01 -.638E-04 -.145E-03 0.794E-04
0.442E+02 0.134E+02 0.272E+02 -.466E+02 -.132E+02 -.291E+02 0.248E+01 -.194E+00 0.190E+01 -.101E-03 -.521E-04 0.510E-04
-.318E+02 0.306E+02 0.308E+02 0.333E+02 -.325E+02 -.329E+02 -.146E+01 0.189E+01 0.215E+01 0.996E-04 -.120E-03 -.145E-03
-.417E+02 -.831E+00 -.305E+02 0.435E+02 0.150E+01 0.330E+02 -.183E+01 -.681E+00 -.246E+01 0.151E-03 0.124E-04 0.147E-03
0.484E+02 0.964E+00 -.177E+02 -.515E+02 -.132E+01 0.180E+02 0.315E+01 0.373E+00 -.323E+00 -.785E-04 0.621E-04 -.566E-06
-.979E+01 -.137E+02 -.459E+02 0.112E+02 0.144E+02 0.486E+02 -.143E+01 -.707E+00 -.271E+01 0.132E-04 0.973E-04 0.858E-04
0.285E+02 -.238E+02 0.239E+02 -.313E+02 0.246E+02 -.250E+02 0.285E+01 -.811E+00 0.109E+01 -.448E-04 0.629E-04 -.828E-04
-.289E+02 -.266E+02 0.234E+02 0.311E+02 0.280E+02 -.250E+02 -.227E+01 -.137E+01 0.166E+01 0.582E-04 0.677E-04 -.102E-03
-.166E+02 -.286E+02 -.247E+02 0.169E+02 0.295E+02 0.275E+02 -.327E+00 -.907E+00 -.280E+01 0.310E-04 0.120E-03 0.108E-03
-.713E+02 -.581E+02 0.463E+01 0.786E+02 0.616E+02 -.567E+01 -.733E+01 -.356E+01 0.104E+01 -.102E-02 -.289E-03 0.150E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.101E+02 -.253E+02 -.142E-13 -.199E-12 -.666E-13 0.201E+02 0.101E+02 0.253E+02 -.245E-02 0.774E-03 -.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62564 2.59338 4.79492 0.151935 0.048642 -0.089659
5.55469 4.77714 3.49040 0.013770 -0.007406 0.004576
3.21770 3.70727 6.81904 -0.015711 0.062073 0.012967
2.70927 6.34620 6.24276 0.033913 0.010249 -0.027771
3.27245 2.49680 5.71061 -0.106426 -0.010536 0.043788
5.96090 3.38437 4.25872 -0.075215 -0.034269 0.056170
2.53530 5.11868 7.33522 0.039446 -0.085481 0.011370
5.40483 6.41330 3.58686 -0.026180 0.014329 0.001298
3.31413 1.20179 6.44581 -0.006502 0.044331 -0.035709
2.08669 2.58986 4.80794 0.037610 -0.022549 0.031722
6.63722 2.50752 3.26975 -0.015245 -0.007357 0.027892
6.83137 3.71354 5.42475 0.002982 -0.013832 -0.013165
1.06628 4.93896 7.48466 0.037303 0.017470 -0.012596
3.21592 5.45547 8.61713 -0.024048 -0.022455 0.002687
4.06366 6.80469 3.06910 0.036391 0.022295 -0.008533
6.48838 7.06618 2.79666 -0.028384 -0.002588 0.006451
5.52698 6.86206 5.01588 -0.020311 -0.004655 -0.007792
3.58946 6.74796 6.14038 -0.035328 -0.008260 -0.003695
-----------------------------------------------------------------------------------
total drift: 0.018424 -0.003832 -0.003892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4440677517 eV
energy without entropy= -90.4600905891 energy(sigma->0) = -90.44940870
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.980 0.004 4.219
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.213
4 1.246 2.943 0.010 4.200
5 0.670 0.956 0.309 1.935
6 0.670 0.956 0.308 1.933
7 0.675 0.959 0.298 1.932
8 0.687 0.976 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.568
User time (sec): 158.728
System time (sec): 0.840
Elapsed time (sec): 159.749
Maximum memory used (kb): 895248.
Average memory used (kb): N/A
Minor page faults: 129140
Major page faults: 0
Voluntary context switches: 3446