iterations/neb0_image06_iter210_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 06:17:35
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 0.475 0.227 0.486- 5 1.65 6 1.65
2 0.573 0.477 0.474- 6 1.63 8 1.63
3 0.299 0.353 0.652- 7 1.64 5 1.65
4 0.329 0.576 0.505- 7 1.66 8 1.72
5 0.331 0.216 0.565- 10 1.50 9 1.50 3 1.65 1 1.65
6 0.609 0.318 0.459- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.285 0.516 0.653- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.487 0.613 0.448- 16 1.49 17 1.51 2 1.63 4 1.72
9 0.335 0.104 0.664- 5 1.50
10 0.225 0.197 0.462- 5 1.50
11 0.653 0.295 0.319- 6 1.49
12 0.713 0.293 0.563- 6 1.49
13 0.145 0.548 0.695- 7 1.50
14 0.383 0.577 0.745- 7 1.48
15 0.389 0.811 0.530-
16 0.468 0.654 0.306- 8 1.49
17 0.587 0.714 0.502- 8 1.51
18 0.321 0.785 0.504-
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)
0.475182060 0.226504330 0.485539240
0.573254900 0.476535600 0.473509770
0.298786220 0.352688680 0.651606580
0.329391180 0.576210510 0.504799680
0.331431360 0.216422010 0.565407090
0.609481800 0.318247770 0.459048870
0.285182740 0.516105740 0.652529640
0.487459700 0.612972860 0.447849180
0.335054270 0.103559450 0.664473290
0.224542890 0.197191250 0.462358040
0.653436090 0.295018460 0.319053460
0.713102870 0.292946310 0.562682100
0.145132010 0.547565270 0.695120120
0.382583870 0.577431970 0.745291850
0.389444360 0.811125310 0.530199450
0.468163100 0.653671870 0.305842720
0.587124440 0.713572470 0.501678930
0.321332050 0.784748030 0.504068110
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)
0.47518206 0.22650433 0.48553924
0.57325490 0.47653560 0.47350977
0.29878622 0.35268868 0.65160658
0.32939118 0.57621051 0.50479968
0.33143136 0.21642201 0.56540709
0.60948180 0.31824777 0.45904887
0.28518274 0.51610574 0.65252964
0.48745970 0.61297286 0.44784918
0.33505427 0.10355945 0.66447329
0.22454289 0.19719125 0.46235804
0.65343609 0.29501846 0.31905346
0.71310287 0.29294631 0.56268210
0.14513201 0.54756527 0.69512012
0.38258387 0.57743197 0.74529185
0.38944436 0.81112531 0.53019945
0.46816310 0.65367187 0.30584272
0.58712444 0.71357247 0.50167893
0.32133205 0.78474803 0.50406811
position of ions in cartesian coordinates (Angst):
4.75182060 2.26504330 4.85539240
5.73254900 4.76535600 4.73509770
2.98786220 3.52688680 6.51606580
3.29391180 5.76210510 5.04799680
3.31431360 2.16422010 5.65407090
6.09481800 3.18247770 4.59048870
2.85182740 5.16105740 6.52529640
4.87459700 6.12972860 4.47849180
3.35054270 1.03559450 6.64473290
2.24542890 1.97191250 4.62358040
6.53436090 2.95018460 3.19053460
7.13102870 2.92946310 5.62682100
1.45132010 5.47565270 6.95120120
3.82583870 5.77431970 7.45291850
3.89444360 8.11125310 5.30199450
4.68163100 6.53671870 3.05842720
5.87124440 7.13572470 5.01678930
3.21332050 7.84748030 5.04068110
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4065 (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 : 640
total energy-change (2. order) : 0.3698427E+03 (-0.1434131E+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 = 1143.87517162
-Hartree energ DENC = -2936.95854915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34241236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00415082
eigenvalues EBANDS = -270.13703579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.84266621 eV
energy without entropy = 369.84681703 energy(sigma->0) = 369.84404982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3655633E+03 (-0.3535364E+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 = 1143.87517162
-Hartree energ DENC = -2936.95854915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34241236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00200382
eigenvalues EBANDS = -635.70648599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.27937065 eV
energy without entropy = 4.27736683 energy(sigma->0) = 4.27870271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9969401E+02 (-0.9934341E+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 = 1143.87517162
-Hartree energ DENC = -2936.95854915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34241236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01889498
eigenvalues EBANDS = -735.41738879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41464099 eV
energy without entropy = -95.43353597 energy(sigma->0) = -95.42093931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4872971E+01 (-0.4858184E+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 = 1143.87517162
-Hartree energ DENC = -2936.95854915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34241236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02597045
eigenvalues EBANDS = -740.29743480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28761153 eV
energy without entropy = -100.31358198 energy(sigma->0) = -100.29626835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1016665E+00 (-0.1016071E+00)
number of electron 49.9999869 magnetization
augmentation part 2.6897187 magnetization
Broyden mixing:
rms(total) = 0.22439E+01 rms(broyden)= 0.22430E+01
rms(prec ) = 0.27462E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -2936.95854915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34241236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02564468
eigenvalues EBANDS = -740.39877555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38927804 eV
energy without entropy = -100.41492273 energy(sigma->0) = -100.39782627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8536752E+01 (-0.3050511E+01)
number of electron 49.9999887 magnetization
augmentation part 2.1229409 magnetization
Broyden mixing:
rms(total) = 0.11724E+01 rms(broyden)= 0.11721E+01
rms(prec ) = 0.13032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
1.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3038.31542609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.03913794
PAW double counting = 3122.85119563 -3061.20670636
entropy T*S EENTRO = 0.01847996
eigenvalues EBANDS = -635.74952979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.85252589 eV
energy without entropy = -91.87100585 energy(sigma->0) = -91.85868588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8069198E+00 (-0.1766520E+00)
number of electron 49.9999888 magnetization
augmentation part 2.0325671 magnetization
Broyden mixing:
rms(total) = 0.47940E+00 rms(broyden)= 0.47932E+00
rms(prec ) = 0.58437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
1.1285 1.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3064.82932748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13132142
PAW double counting = 4785.76206484 -4724.23297291
entropy T*S EENTRO = 0.01661063
eigenvalues EBANDS = -610.40362536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04560606 eV
energy without entropy = -91.06221669 energy(sigma->0) = -91.05114293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3729529E+00 (-0.5404601E-01)
number of electron 49.9999888 magnetization
augmentation part 2.0551989 magnetization
Broyden mixing:
rms(total) = 0.16726E+00 rms(broyden)= 0.16724E+00
rms(prec ) = 0.22881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.1900 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3080.08850581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34793569
PAW double counting = 5499.89129745 -5438.35680614
entropy T*S EENTRO = 0.01527766
eigenvalues EBANDS = -595.99217479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67265313 eV
energy without entropy = -90.68793079 energy(sigma->0) = -90.67774568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9080720E-01 (-0.1301111E-01)
number of electron 49.9999888 magnetization
augmentation part 2.0557630 magnetization
Broyden mixing:
rms(total) = 0.42293E-01 rms(broyden)= 0.42271E-01
rms(prec ) = 0.86990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
2.3932 1.0870 1.0870 1.5650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3096.59924095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36637441
PAW double counting = 5800.69477801 -5739.21558664
entropy T*S EENTRO = 0.01503435
eigenvalues EBANDS = -580.35352791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58184592 eV
energy without entropy = -90.59688027 energy(sigma->0) = -90.58685737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1020965E-01 (-0.3704883E-02)
number of electron 49.9999889 magnetization
augmentation part 2.0471356 magnetization
Broyden mixing:
rms(total) = 0.28470E-01 rms(broyden)= 0.28460E-01
rms(prec ) = 0.54163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
2.5051 2.5051 0.9566 1.1473 1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3105.69603379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71902827
PAW double counting = 5815.39550907 -5753.92686461
entropy T*S EENTRO = 0.01530376
eigenvalues EBANDS = -571.58890180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57163628 eV
energy without entropy = -90.58694004 energy(sigma->0) = -90.57673753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4172783E-02 (-0.9426325E-03)
number of electron 49.9999889 magnetization
augmentation part 2.0529091 magnetization
Broyden mixing:
rms(total) = 0.14519E-01 rms(broyden)= 0.14512E-01
rms(prec ) = 0.30505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
2.7352 1.8086 1.8086 0.9792 1.1634 1.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3108.31095040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68156584
PAW double counting = 5735.47642551 -5673.96556772
entropy T*S EENTRO = 0.01545402
eigenvalues EBANDS = -568.98305914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57580906 eV
energy without entropy = -90.59126308 energy(sigma->0) = -90.58096040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2762557E-02 (-0.2590446E-03)
number of electron 49.9999889 magnetization
augmentation part 2.0509905 magnetization
Broyden mixing:
rms(total) = 0.81967E-02 rms(broyden)= 0.81949E-02
rms(prec ) = 0.19106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7414
3.4832 2.5157 1.9901 1.1177 1.1177 0.9825 0.9825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3111.12655785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78485941
PAW double counting = 5759.68896814 -5698.18010289
entropy T*S EENTRO = 0.01537761
eigenvalues EBANDS = -566.27143886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57857162 eV
energy without entropy = -90.59394923 energy(sigma->0) = -90.58369749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3864536E-02 (-0.1375661E-03)
number of electron 49.9999889 magnetization
augmentation part 2.0518284 magnetization
Broyden mixing:
rms(total) = 0.64924E-02 rms(broyden)= 0.64912E-02
rms(prec ) = 0.11272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7489
3.6535 2.3919 2.3919 0.9414 1.1294 1.1294 1.1769 1.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3112.63082183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77513805
PAW double counting = 5744.32279775 -5682.80326347
entropy T*S EENTRO = 0.01539250
eigenvalues EBANDS = -564.77200198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58243616 eV
energy without entropy = -90.59782866 energy(sigma->0) = -90.58756699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3696084E-02 (-0.1081550E-03)
number of electron 49.9999889 magnetization
augmentation part 2.0508919 magnetization
Broyden mixing:
rms(total) = 0.40577E-02 rms(broyden)= 0.40543E-02
rms(prec ) = 0.68059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
5.3717 2.6850 2.2348 1.4653 0.9189 1.0898 1.0898 1.0354 1.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3113.49343671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79294988
PAW double counting = 5755.08608539 -5693.57121985
entropy T*S EENTRO = 0.01549260
eigenvalues EBANDS = -563.92632636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58613224 eV
energy without entropy = -90.60162484 energy(sigma->0) = -90.59129644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.1521135E-02 (-0.2577062E-04)
number of electron 49.9999889 magnetization
augmentation part 2.0502683 magnetization
Broyden mixing:
rms(total) = 0.38374E-02 rms(broyden)= 0.38366E-02
rms(prec ) = 0.54769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9219
5.9616 2.7551 2.3614 1.8488 0.9600 0.9600 1.1070 1.1070 1.0790 1.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3113.73785998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79502582
PAW double counting = 5757.64062513 -5696.12689698
entropy T*S EENTRO = 0.01545904
eigenvalues EBANDS = -563.68432923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58765337 eV
energy without entropy = -90.60311241 energy(sigma->0) = -90.59280639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.1504712E-02 (-0.4239371E-04)
number of electron 49.9999889 magnetization
augmentation part 2.0507260 magnetization
Broyden mixing:
rms(total) = 0.19605E-02 rms(broyden)= 0.19578E-02
rms(prec ) = 0.29066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0174
6.8675 3.2508 2.5894 1.9896 1.2483 1.1406 1.1406 0.9584 0.9077 1.0495
1.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3113.72226529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78816112
PAW double counting = 5755.08964823 -5693.57479611
entropy T*S EENTRO = 0.01540805
eigenvalues EBANDS = -563.69563690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58915809 eV
energy without entropy = -90.60456614 energy(sigma->0) = -90.59429410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.6147139E-03 (-0.9565009E-05)
number of electron 49.9999889 magnetization
augmentation part 2.0511050 magnetization
Broyden mixing:
rms(total) = 0.13620E-02 rms(broyden)= 0.13613E-02
rms(prec ) = 0.17623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
7.1737 3.5184 2.5726 2.1460 1.5858 1.1326 1.1326 0.9252 0.9969 0.9969
0.9956 0.9956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3113.64220885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78312120
PAW double counting = 5753.98226896 -5692.46687297
entropy T*S EENTRO = 0.01542183
eigenvalues EBANDS = -563.77182579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58977280 eV
energy without entropy = -90.60519463 energy(sigma->0) = -90.59491341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2452892E-03 (-0.2666958E-05)
number of electron 49.9999889 magnetization
augmentation part 2.0510697 magnetization
Broyden mixing:
rms(total) = 0.82860E-03 rms(broyden)= 0.82850E-03
rms(prec ) = 0.10698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0859
7.4374 4.2890 2.5741 2.5741 1.8292 1.0497 1.0497 1.1512 1.1512 1.0784
1.0784 0.9270 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3113.60734343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78141899
PAW double counting = 5753.49948820 -5691.98391780
entropy T*S EENTRO = 0.01542020
eigenvalues EBANDS = -563.80540707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59001809 eV
energy without entropy = -90.60543829 energy(sigma->0) = -90.59515816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1183053E-03 (-0.1803624E-05)
number of electron 49.9999889 magnetization
augmentation part 2.0509086 magnetization
Broyden mixing:
rms(total) = 0.19287E-03 rms(broyden)= 0.19230E-03
rms(prec ) = 0.30253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0710
7.6496 4.4006 2.5429 2.5429 1.8869 1.6577 1.0407 1.0407 1.1473 1.1473
1.0496 1.0496 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3113.60571221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78171418
PAW double counting = 5754.08883151 -5692.57350932
entropy T*S EENTRO = 0.01542816
eigenvalues EBANDS = -563.80721153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59013640 eV
energy without entropy = -90.60556456 energy(sigma->0) = -90.59527912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3264407E-04 (-0.6973980E-06)
number of electron 49.9999889 magnetization
augmentation part 2.0508782 magnetization
Broyden mixing:
rms(total) = 0.33910E-03 rms(broyden)= 0.33894E-03
rms(prec ) = 0.42212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0974
7.8988 4.7680 2.7570 2.7570 2.3187 1.7921 1.0572 1.0572 1.1428 1.1428
1.0606 1.0606 0.9023 0.9023 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3113.61642301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78239003
PAW double counting = 5754.46460108 -5692.94942754
entropy T*S EENTRO = 0.01542744
eigenvalues EBANDS = -563.79705985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59016904 eV
energy without entropy = -90.60559648 energy(sigma->0) = -90.59531152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1284978E-04 (-0.2053361E-06)
number of electron 49.9999889 magnetization
augmentation part 2.0508701 magnetization
Broyden mixing:
rms(total) = 0.28534E-03 rms(broyden)= 0.28533E-03
rms(prec ) = 0.35260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0620
7.9623 4.8916 2.9534 2.6851 2.0341 1.8878 1.0399 1.0399 1.1943 1.1943
1.1301 1.1301 0.9181 0.9181 1.0067 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3113.61779231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78248471
PAW double counting = 5754.33084407 -5692.81569499
entropy T*S EENTRO = 0.01542601
eigenvalues EBANDS = -563.79577219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59018189 eV
energy without entropy = -90.60560790 energy(sigma->0) = -90.59532389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1566853E-05 (-0.1046209E-06)
number of electron 49.9999889 magnetization
augmentation part 2.0508701 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.87517162
-Hartree energ DENC = -3113.61276867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78217237
PAW double counting = 5754.07645357 -5692.56120490
entropy T*S EENTRO = 0.01542360
eigenvalues EBANDS = -563.80058225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59018346 eV
energy without entropy = -90.60560706 energy(sigma->0) = -90.59532466
--------------------------------------------------------------------------------------------------------
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 -79.6700 2 -79.6779 3 -79.6652 4 -79.4986 5 -93.1468
6 -93.1217 7 -93.1014 8 -93.3280 9 -39.5923 10 -39.5683
11 -39.6990 12 -39.7128 13 -39.7767 14 -39.6260 15 -40.5815
16 -39.6955 17 -39.6454 18 -40.6802
E-fermi : -5.6814 XC(G=0): -2.5689 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2641 2.00000
2 -23.7589 2.00000
3 -23.6394 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.758 20.563 0.048 0.033 -0.005 -0.060 -0.042 0.006
-0.037 0.048 -10.248 0.009 -0.045 12.659 -0.012 0.061
-0.026 0.033 0.009 -10.240 0.052 -0.012 12.648 -0.069
0.004 -0.005 -0.045 0.052 -10.348 0.061 -0.069 12.793
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0.033 -0.042 -0.012 12.648 -0.069 0.017 -15.541 0.093
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total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.063 -0.070 0.420 0.018 -0.020 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 393.77691 1302.35776 -552.26165 -65.34187 -81.73915 -589.39344
Hartree 1037.98892 1736.22605 339.39748 -49.18374 -58.01758 -393.14865
E(xc) -204.14065 -203.70368 -204.85728 -0.06451 0.03597 -0.43333
Local -2004.46258 -3597.82701 -380.95566 113.48391 140.03760 967.67522
n-local 15.23325 13.98910 14.92800 1.29132 -1.30549 0.23158
augment 7.26360 7.02646 8.04097 -0.12437 0.12720 0.50674
Kinetic 739.98140 734.64973 764.91986 -2.25034 1.64992 15.47900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8260931 0.2514652 -3.2552142 -2.1895957 0.7884726 0.9171215
in kB -10.9366116 0.4028919 -5.2154304 -3.5081206 1.2632729 1.4693913
external PRESSURE = -5.2497167 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
-----------------------------------------------------------------------------------------------
-.465E+02 0.190E+03 0.790E+02 0.480E+02 -.205E+03 -.898E+02 -.144E+01 0.152E+02 0.109E+02 -.966E-05 -.217E-03 -.263E-04
-.181E+03 -.640E+02 0.266E+02 0.192E+03 0.688E+02 -.179E+02 -.106E+02 -.490E+01 -.881E+01 -.353E-04 0.234E-03 0.417E-04
0.115E+03 0.697E+02 -.174E+03 -.119E+03 -.755E+02 0.191E+03 0.390E+01 0.567E+01 -.163E+02 -.126E-03 0.104E-04 0.361E-03
0.150E+03 -.119E+03 0.938E+02 -.166E+03 0.124E+03 -.113E+03 0.179E+02 -.462E+01 0.186E+02 0.297E-03 0.877E-04 0.151E-03
0.101E+03 0.154E+03 -.110E+02 -.104E+03 -.156E+03 0.108E+02 0.237E+01 0.226E+01 0.245E+00 -.221E-04 0.483E-04 0.162E-03
-.173E+03 0.805E+02 0.527E+02 0.175E+03 -.803E+02 -.536E+02 -.284E+01 -.238E+00 0.850E+00 -.445E-04 0.518E-04 0.170E-04
0.999E+02 -.900E+02 -.143E+03 -.988E+02 0.922E+02 0.146E+03 -.937E+00 -.224E+01 -.255E+01 0.181E-04 -.209E-03 0.282E-03
-.542E+02 -.156E+03 0.821E+02 0.585E+02 0.157E+03 -.859E+02 -.492E+01 -.150E+01 0.379E+01 0.157E-03 0.450E-04 -.427E-04
0.761E+01 0.398E+02 -.318E+02 -.749E+01 -.420E+02 0.336E+02 -.593E-01 0.232E+01 -.206E+01 -.121E-04 -.382E-04 0.322E-04
0.411E+02 0.210E+02 0.303E+02 -.433E+02 -.214E+02 -.324E+02 0.223E+01 0.393E+00 0.215E+01 -.899E-05 -.206E-04 0.375E-05
-.278E+02 0.145E+02 0.469E+02 0.288E+02 -.152E+02 -.499E+02 -.918E+00 0.463E+00 0.303E+01 0.135E-04 -.106E-04 -.443E-04
-.446E+02 0.155E+02 -.261E+02 0.468E+02 -.162E+02 0.283E+02 -.222E+01 0.489E+00 -.224E+01 0.178E-04 0.672E-05 0.252E-04
0.462E+02 -.166E+02 -.240E+02 -.489E+02 0.173E+02 0.246E+02 0.293E+01 -.623E+00 -.961E+00 0.181E-05 -.152E-04 0.637E-04
-.166E+02 -.256E+02 -.489E+02 0.188E+02 0.269E+02 0.513E+02 -.211E+01 -.136E+01 -.198E+01 -.216E-05 0.802E-05 0.517E-04
-.131E+02 -.334E+02 -.103E+02 0.165E+02 0.355E+02 0.117E+02 -.408E+01 -.170E+01 -.169E+01 0.116E-04 0.468E-04 0.822E-05
-.129E+01 -.232E+02 0.506E+02 0.771E+00 0.239E+02 -.536E+02 0.384E+00 -.921E+00 0.301E+01 0.185E-04 0.429E-04 -.331E-04
-.352E+02 -.385E+02 -.784E+01 0.366E+02 0.404E+02 0.916E+01 -.212E+01 -.192E+01 -.948E+00 -.375E-04 0.187E-04 -.172E-04
0.306E+02 -.265E+02 0.889E+01 -.343E+02 0.255E+02 -.102E+02 0.428E+01 0.164E+01 0.155E+01 0.396E-04 0.624E-04 0.155E-04
-----------------------------------------------------------------------------------------------
-.178E+01 -.847E+01 -.655E+01 -.355E-13 0.249E-13 -.178E-13 0.176E+01 0.846E+01 0.653E+01 0.276E-03 0.152E-03 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75182 2.26504 4.85539 0.060952 -0.044056 0.140130
5.73255 4.76536 4.73510 0.116326 -0.021798 -0.162477
2.98786 3.52689 6.51607 0.027429 -0.138605 0.068908
3.29391 5.76211 5.04800 0.962222 0.031952 -0.320128
3.31431 2.16422 5.65407 -0.106311 -0.092482 0.045527
6.09482 3.18248 4.59049 -0.248908 -0.040606 -0.031096
2.85183 5.16106 6.52530 0.151709 -0.070739 -0.038819
4.87460 6.12973 4.47849 -0.569192 -0.196499 -0.004320
3.35054 1.03559 6.64473 0.057683 0.171591 -0.218637
2.24543 1.97191 4.62358 0.113926 -0.021961 0.105932
6.53436 2.95018 3.19053 0.103614 -0.170165 0.034962
7.13103 2.92946 5.62682 0.018531 -0.193222 -0.077886
1.45132 5.47565 6.95120 0.142685 0.082752 -0.331838
3.82584 5.77432 7.45292 0.092395 -0.073852 0.396563
3.89444 8.11125 5.30199 -0.683767 0.382124 -0.219918
4.68163 6.53672 3.05843 -0.129314 -0.237573 -0.001371
5.87124 7.13572 5.01679 -0.748752 -0.046681 0.371514
3.21332 7.84748 5.04068 0.638772 0.679821 0.242952
-----------------------------------------------------------------------------------
total drift: -0.021954 -0.012123 -0.015471
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5901834561 eV
energy without entropy= -90.6056070588 energy(sigma->0) = -90.59532466
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.971 0.005 4.211
2 1.234 2.990 0.005 4.229
3 1.235 2.977 0.005 4.216
4 1.245 2.933 0.006 4.184
5 0.670 0.945 0.302 1.916
6 0.673 0.958 0.310 1.942
7 0.673 0.960 0.304 1.937
8 0.669 0.922 0.280 1.872
9 0.150 0.001 0.000 0.151
10 0.151 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 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.152
17 0.148 0.001 0.000 0.149
18 0.151 0.001 0.000 0.153
--------------------------------------------------
tot 9.15 15.66 1.22 26.03
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): 158.626
User time (sec): 157.862
System time (sec): 0.764
Elapsed time (sec): 158.763
Maximum memory used (kb): 889180.
Average memory used (kb): N/A
Minor page faults: 168986
Major page faults: 0
Voluntary context switches: 2186