./iterations/neb0_image02_iter37_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:11:32
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 0.468 0.238 0.475- 5 1.64 6 1.64
2 0.543 0.475 0.375- 6 1.64 8 1.65
3 0.334 0.377 0.659- 5 1.63 7 1.65
4 0.282 0.637 0.602- 18 0.95 7 1.67
5 0.330 0.246 0.563- 10 1.49 9 1.49 3 1.63 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.269 0.517 0.717- 13 1.47 14 1.49 3 1.65 4 1.67
8 0.529 0.640 0.379- 15 1.47 16 1.51 17 1.51 2 1.65
9 0.322 0.123 0.646- 5 1.49
10 0.215 0.253 0.469- 5 1.49
11 0.668 0.255 0.328- 6 1.48
12 0.685 0.349 0.550- 6 1.48
13 0.124 0.499 0.737- 7 1.47
14 0.341 0.547 0.844- 7 1.49
15 0.388 0.679 0.359- 8 1.47
16 0.612 0.702 0.269- 8 1.51
17 0.569 0.688 0.516- 8 1.51
18 0.336 0.715 0.613- 4 0.95
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)
0.467929540 0.238092250 0.475057640
0.543293920 0.475131920 0.374500660
0.334151080 0.377226050 0.659162020
0.281555730 0.637391180 0.602094270
0.329766340 0.246224160 0.562659510
0.596051950 0.331027550 0.432305040
0.269441640 0.517021350 0.717023720
0.528677480 0.639709400 0.378564070
0.321980460 0.123169910 0.645521450
0.214776120 0.253118080 0.468943410
0.668286550 0.255429360 0.327787070
0.684500750 0.349170030 0.550069680
0.124382800 0.499103460 0.736749270
0.340873160 0.546647670 0.843912130
0.388119810 0.679000570 0.358581990
0.611891760 0.702223250 0.268796870
0.568661430 0.688066030 0.516223310
0.335745630 0.714765720 0.613105880
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)
0.46792954 0.23809225 0.47505764
0.54329392 0.47513192 0.37450066
0.33415108 0.37722605 0.65916202
0.28155573 0.63739118 0.60209427
0.32976634 0.24622416 0.56265951
0.59605195 0.33102755 0.43230504
0.26944164 0.51702135 0.71702372
0.52867748 0.63970940 0.37856407
0.32198046 0.12316991 0.64552145
0.21477612 0.25311808 0.46894341
0.66828655 0.25542936 0.32778707
0.68450075 0.34917003 0.55006968
0.12438280 0.49910346 0.73674927
0.34087316 0.54664767 0.84391213
0.38811981 0.67900057 0.35858199
0.61189176 0.70222325 0.26879687
0.56866143 0.68806603 0.51622331
0.33574563 0.71476572 0.61310588
position of ions in cartesian coordinates (Angst):
4.67929540 2.38092250 4.75057640
5.43293920 4.75131920 3.74500660
3.34151080 3.77226050 6.59162020
2.81555730 6.37391180 6.02094270
3.29766340 2.46224160 5.62659510
5.96051950 3.31027550 4.32305040
2.69441640 5.17021350 7.17023720
5.28677480 6.39709400 3.78564070
3.21980460 1.23169910 6.45521450
2.14776120 2.53118080 4.68943410
6.68286550 2.55429360 3.27787070
6.84500750 3.49170030 5.50069680
1.24382800 4.99103460 7.36749270
3.40873160 5.46647670 8.43912130
3.88119810 6.79000570 3.58581990
6.11891760 7.02223250 2.68796870
5.68661430 6.88066030 5.16223310
3.35745630 7.14765720 6.13105880
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1340
Maximum index for augmentation-charges 4069 (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) : 0.3686007E+03 (-0.1430087E+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 = 916.82972242
-Hartree energ DENC = -2710.02129863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95601526
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00563507
eigenvalues EBANDS = -270.88297097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.60065100 eV
energy without entropy = 368.60628607 energy(sigma->0) = 368.60252936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3642529E+03 (-0.3495353E+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 = 916.82972242
-Hartree energ DENC = -2710.02129863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95601526
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00425955
eigenvalues EBANDS = -635.14579178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.34772481 eV
energy without entropy = 4.34346526 energy(sigma->0) = 4.34630496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9976001E+02 (-0.9941961E+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 = 916.82972242
-Hartree energ DENC = -2710.02129863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95601526
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857203
eigenvalues EBANDS = -734.92011530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41228623 eV
energy without entropy = -95.43085826 energy(sigma->0) = -95.41847691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4752993E+01 (-0.4741396E+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 = 916.82972242
-Hartree energ DENC = -2710.02129863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95601526
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02671559
eigenvalues EBANDS = -739.68125171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16527908 eV
energy without entropy = -100.19199467 energy(sigma->0) = -100.17418428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9189165E-01 (-0.9185257E-01)
number of electron 49.9999932 magnetization
augmentation part 2.6803740 magnetization
Broyden mixing:
rms(total) = 0.22283E+01 rms(broyden)= 0.22273E+01
rms(prec ) = 0.27398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2710.02129863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95601526
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02616616
eigenvalues EBANDS = -739.77259393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25717073 eV
energy without entropy = -100.28333689 energy(sigma->0) = -100.26589278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8659763E+01 (-0.3082028E+01)
number of electron 49.9999941 magnetization
augmentation part 2.1196023 magnetization
Broyden mixing:
rms(total) = 0.11742E+01 rms(broyden)= 0.11738E+01
rms(prec ) = 0.13087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2813.36642524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71365594
PAW double counting = 3108.73451943 -3047.16061603
entropy T*S EENTRO = 0.01937436
eigenvalues EBANDS = -633.00278973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59740766 eV
energy without entropy = -91.61678201 energy(sigma->0) = -91.60386578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8325462E+00 (-0.1845532E+00)
number of electron 49.9999943 magnetization
augmentation part 2.0299282 magnetization
Broyden mixing:
rms(total) = 0.48292E+00 rms(broyden)= 0.48285E+00
rms(prec ) = 0.59101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.1419 1.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2840.05374570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82395947
PAW double counting = 4750.79558821 -4689.34599920
entropy T*S EENTRO = 0.01814674
eigenvalues EBANDS = -607.46768459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76486146 eV
energy without entropy = -90.78300820 energy(sigma->0) = -90.77091038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3884617E+00 (-0.5571586E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0529647 magnetization
Broyden mixing:
rms(total) = 0.17024E+00 rms(broyden)= 0.17022E+00
rms(prec ) = 0.23327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2035 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2855.19896561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05478200
PAW double counting = 5455.11881850 -5393.67437519
entropy T*S EENTRO = 0.01668848
eigenvalues EBANDS = -593.15822159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37639978 eV
energy without entropy = -90.39308827 energy(sigma->0) = -90.38196261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9275659E-01 (-0.1418671E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0561817 magnetization
Broyden mixing:
rms(total) = 0.43256E-01 rms(broyden)= 0.43234E-01
rms(prec ) = 0.87732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
2.3625 1.1046 1.1046 1.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2871.69687749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10387638
PAW double counting = 5766.01365341 -5704.62719772
entropy T*S EENTRO = 0.01647556
eigenvalues EBANDS = -577.55844696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28364320 eV
energy without entropy = -90.30011876 energy(sigma->0) = -90.28913505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.6809059E-02 (-0.4421700E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0458948 magnetization
Broyden mixing:
rms(total) = 0.31284E-01 rms(broyden)= 0.31271E-01
rms(prec ) = 0.55083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.3015 2.3015 0.9139 1.1185 1.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2880.49073394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46493429
PAW double counting = 5797.75392337 -5736.38028180
entropy T*S EENTRO = 0.01619421
eigenvalues EBANDS = -569.10574389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27683414 eV
energy without entropy = -90.29302835 energy(sigma->0) = -90.28223221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3887719E-02 (-0.6940853E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0480208 magnetization
Broyden mixing:
rms(total) = 0.14006E-01 rms(broyden)= 0.14005E-01
rms(prec ) = 0.32901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.6796 2.0050 1.0545 1.1292 1.2184 1.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2881.99782513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43060031
PAW double counting = 5744.62466045 -5683.21760383
entropy T*S EENTRO = 0.01602106
eigenvalues EBANDS = -567.60144834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28072186 eV
energy without entropy = -90.29674292 energy(sigma->0) = -90.28606221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3292848E-02 (-0.6023358E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0516430 magnetization
Broyden mixing:
rms(total) = 0.12269E-01 rms(broyden)= 0.12261E-01
rms(prec ) = 0.22871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.7668 2.5524 0.9558 1.1458 1.1458 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2884.46542436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50106998
PAW double counting = 5743.63767360 -5682.21803643
entropy T*S EENTRO = 0.01604082
eigenvalues EBANDS = -565.22021194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28401471 eV
energy without entropy = -90.30005553 energy(sigma->0) = -90.28936165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.2868172E-02 (-0.1177744E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0506959 magnetization
Broyden mixing:
rms(total) = 0.73419E-02 rms(broyden)= 0.73411E-02
rms(prec ) = 0.14640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6891
3.5422 2.4875 2.1700 0.9398 1.0934 1.0934 1.0934 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2885.37223726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48679596
PAW double counting = 5725.86235334 -5664.43869932
entropy T*S EENTRO = 0.01596223
eigenvalues EBANDS = -564.30593144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28688288 eV
energy without entropy = -90.30284510 energy(sigma->0) = -90.29220362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3162848E-02 (-0.1204679E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0495808 magnetization
Broyden mixing:
rms(total) = 0.50308E-02 rms(broyden)= 0.50285E-02
rms(prec ) = 0.85206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
4.3856 2.4913 2.3576 1.1334 1.1334 1.0263 0.8979 1.0139 1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2886.85461459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52303076
PAW double counting = 5737.31520729 -5675.89177630
entropy T*S EENTRO = 0.01586567
eigenvalues EBANDS = -562.86263217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29004573 eV
energy without entropy = -90.30591140 energy(sigma->0) = -90.29533428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2362699E-02 (-0.3220039E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0488705 magnetization
Broyden mixing:
rms(total) = 0.34164E-02 rms(broyden)= 0.34154E-02
rms(prec ) = 0.55078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8097
5.3710 2.6821 2.2988 1.5424 1.0904 1.0904 1.0946 1.0946 0.9165 0.9165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2887.27535650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53099214
PAW double counting = 5740.35813189 -5678.93738742
entropy T*S EENTRO = 0.01586559
eigenvalues EBANDS = -562.44952773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29240843 eV
energy without entropy = -90.30827401 energy(sigma->0) = -90.29769696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1494003E-02 (-0.4435492E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0501204 magnetization
Broyden mixing:
rms(total) = 0.28635E-02 rms(broyden)= 0.28610E-02
rms(prec ) = 0.40981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8990
5.9270 3.0395 2.5803 1.8819 1.0628 1.0628 1.1628 1.1628 1.1944 0.9073
0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2887.25906584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51943588
PAW double counting = 5736.23979205 -5674.81624454
entropy T*S EENTRO = 0.01587135
eigenvalues EBANDS = -562.45856495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29390243 eV
energy without entropy = -90.30977378 energy(sigma->0) = -90.29919288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.8274485E-03 (-0.1589126E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0501364 magnetization
Broyden mixing:
rms(total) = 0.14267E-02 rms(broyden)= 0.14259E-02
rms(prec ) = 0.19316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
6.2529 3.0079 2.5387 1.9461 1.0516 1.0516 1.1474 1.1474 1.1878 0.9576
0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2887.31010014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51848149
PAW double counting = 5737.98451611 -5676.56100104
entropy T*S EENTRO = 0.01583888
eigenvalues EBANDS = -562.40733878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29472988 eV
energy without entropy = -90.31056875 energy(sigma->0) = -90.30000950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1148343E-03 (-0.3253472E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0499876 magnetization
Broyden mixing:
rms(total) = 0.86371E-03 rms(broyden)= 0.86327E-03
rms(prec ) = 0.12668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9275
6.8312 3.4923 2.4749 2.4749 1.5606 1.1269 1.1269 1.0724 1.0724 0.9033
0.9033 1.0093 1.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2887.29864753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51816152
PAW double counting = 5738.18296246 -5676.75957069
entropy T*S EENTRO = 0.01584583
eigenvalues EBANDS = -562.41846992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29484471 eV
energy without entropy = -90.31069054 energy(sigma->0) = -90.30012665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2263476E-03 (-0.3324350E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0498084 magnetization
Broyden mixing:
rms(total) = 0.38761E-03 rms(broyden)= 0.38711E-03
rms(prec ) = 0.58216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9204
7.3805 3.9568 2.6072 2.2805 1.5722 0.9993 0.9993 1.0911 1.0911 1.0884
1.0884 0.9696 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2887.27722493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51703016
PAW double counting = 5738.69597929 -5677.27252371
entropy T*S EENTRO = 0.01585276
eigenvalues EBANDS = -562.43905824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29507106 eV
energy without entropy = -90.31092382 energy(sigma->0) = -90.30035531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3193635E-04 (-0.1745984E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0497965 magnetization
Broyden mixing:
rms(total) = 0.28743E-03 rms(broyden)= 0.28741E-03
rms(prec ) = 0.42969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9710
7.5522 4.1189 2.4864 2.4864 1.8565 1.5508 1.0343 1.0343 1.2071 1.2071
1.1145 1.1145 1.0158 0.8933 0.8933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2887.27391774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51703564
PAW double counting = 5738.76551202 -5677.34213882
entropy T*S EENTRO = 0.01585052
eigenvalues EBANDS = -562.44231824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29510299 eV
energy without entropy = -90.31095352 energy(sigma->0) = -90.30038650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.6543813E-04 (-0.1262932E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0498431 magnetization
Broyden mixing:
rms(total) = 0.31174E-03 rms(broyden)= 0.31153E-03
rms(prec ) = 0.40116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9813
7.7319 4.7536 2.8657 2.6005 2.0319 1.4798 1.0271 1.0271 1.1359 1.1359
1.1431 1.1431 0.9442 0.9442 0.8679 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2887.25839871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51647098
PAW double counting = 5738.02799238 -5676.60461957
entropy T*S EENTRO = 0.01584316
eigenvalues EBANDS = -562.45733029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29516843 eV
energy without entropy = -90.31101159 energy(sigma->0) = -90.30044949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.5470056E-05 (-0.1943400E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0498431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.82972242
-Hartree energ DENC = -2887.26167562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51671909
PAW double counting = 5738.27124867 -5676.84793669
entropy T*S EENTRO = 0.01584520
eigenvalues EBANDS = -562.45424815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29517390 eV
energy without entropy = -90.31101910 energy(sigma->0) = -90.30045564
--------------------------------------------------------------------------------------------------------
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 -79.5857 2 -79.6407 3 -79.7308 4 -79.6493 5 -93.0446
6 -93.0139 7 -93.0859 8 -92.7553 9 -39.6334 10 -39.5957
11 -39.5788 12 -39.5771 13 -39.6332 14 -39.7965 15 -39.6285
16 -39.6261 17 -39.6603 18 -44.2399
E-fermi : -5.7159 XC(G=0): -2.6423 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2580 2.00000
2 -24.0018 2.00000
3 -23.6684 2.00000
4 -23.3154 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.661 -16.738 -0.048 -0.022 0.005 0.060 0.028 -0.007
-16.738 20.537 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.230 0.011 -0.037 12.634 -0.015 0.050
-0.022 0.028 0.011 -10.230 0.061 -0.015 12.633 -0.081
0.005 -0.007 -0.037 0.061 -10.322 0.050 -0.081 12.756
0.060 -0.077 12.634 -0.015 0.050 -15.521 0.020 -0.067
0.028 -0.035 -0.015 12.633 -0.081 0.020 -15.520 0.109
-0.007 0.009 0.050 -0.081 12.756 -0.067 0.109 -15.685
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.168 0.076 -0.018 0.068 0.031 -0.007
0.576 0.142 0.155 0.071 -0.017 0.031 0.014 -0.003
0.168 0.155 2.279 -0.022 0.073 0.286 -0.015 0.051
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-0.018 -0.017 0.073 -0.122 2.462 0.051 -0.083 0.411
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-0.007 -0.003 0.051 -0.083 0.411 0.014 -0.023 0.076
------------------------ 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 -34.57328 1075.15537 -123.75448 -58.76616 -36.66902 -592.08562
Hartree 728.85220 1466.42963 691.99135 -61.98509 -25.88497 -436.56843
E(xc) -204.47301 -203.44691 -204.53946 0.11146 -0.00904 -0.28539
Local -1280.55038 -3084.38922 -1164.33654 130.14678 63.85002 1020.01981
n-local 17.21266 15.77895 15.61522 -0.36819 -0.40469 0.02289
augment 7.63127 5.99793 8.28695 -0.61664 0.00758 0.22057
Kinetic 757.02508 713.84026 766.06050 -7.56475 0.24011 8.37848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3423983 -3.1009383 -3.1434103 0.9574179 1.1300021 -0.2976882
in kB -2.1507602 -4.9682531 -5.0363007 1.5339532 1.8104638 -0.4769493
external PRESSURE = -4.0517713 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.191E+03 0.639E+02 0.375E+02 -.211E+03 -.728E+02 -.218E+01 0.195E+02 0.897E+01 0.135E-03 -.131E-02 -.280E-04
-.554E+02 -.444E+02 0.136E+03 0.475E+02 0.405E+02 -.148E+03 0.801E+01 0.400E+01 0.122E+02 0.470E-03 0.389E-03 0.278E-03
0.186E+02 0.493E+02 -.138E+03 -.516E+01 -.500E+02 0.146E+03 -.135E+02 0.100E+01 -.818E+01 -.401E-03 -.469E-03 -.490E-04
0.102E+03 -.139E+03 0.347E+02 -.125E+03 0.127E+03 -.616E+02 0.221E+02 0.102E+02 0.273E+02 -.716E-03 0.669E-03 -.491E-03
0.119E+03 0.136E+03 -.576E+01 -.121E+03 -.138E+03 0.521E+01 0.247E+01 0.172E+01 0.338E+00 0.284E-03 -.119E-02 -.754E-03
-.167E+03 0.595E+02 0.249E+02 0.170E+03 -.612E+02 -.241E+02 -.368E+01 0.173E+01 -.792E+00 0.909E-04 -.137E-02 0.494E-03
0.800E+02 -.385E+02 -.150E+03 -.824E+02 0.395E+02 0.153E+03 0.247E+01 -.678E+00 -.377E+01 -.572E-03 0.142E-02 -.510E-04
-.327E+02 -.144E+03 0.495E+02 0.311E+02 0.147E+03 -.492E+02 0.191E+01 -.368E+01 -.178E+00 -.125E-03 0.128E-02 0.900E-04
0.118E+02 0.427E+02 -.260E+02 -.120E+02 -.453E+02 0.278E+02 0.165E+00 0.263E+01 -.176E+01 -.267E-04 -.137E-03 -.203E-04
0.450E+02 0.138E+02 0.281E+02 -.475E+02 -.136E+02 -.301E+02 0.245E+01 -.135E+00 0.203E+01 -.404E-04 -.902E-04 0.945E-05
-.340E+02 0.266E+02 0.336E+02 0.357E+02 -.282E+02 -.360E+02 -.158E+01 0.168E+01 0.227E+01 0.580E-04 -.170E-03 -.508E-05
-.434E+02 0.264E+01 -.306E+02 0.453E+02 -.213E+01 0.333E+02 -.190E+01 -.346E+00 -.252E+01 0.972E-04 -.912E-04 0.707E-04
0.490E+02 0.637E+00 -.203E+02 -.524E+02 -.111E+01 0.208E+02 0.321E+01 0.354E+00 -.416E+00 -.858E-04 0.407E-04 0.162E-04
-.113E+02 -.130E+02 -.471E+02 0.129E+02 0.137E+02 0.498E+02 -.152E+01 -.582E+00 -.273E+01 -.282E-05 0.887E-04 0.107E-03
0.285E+02 -.256E+02 0.238E+02 -.318E+02 0.265E+02 -.244E+02 0.312E+01 -.845E+00 0.390E+00 -.142E-05 0.170E-03 0.489E-04
-.231E+02 -.253E+02 0.306E+02 0.247E+02 0.264E+02 -.325E+02 -.162E+01 -.125E+01 0.220E+01 -.437E-05 0.159E-03 -.126E-04
-.241E+02 -.285E+02 -.248E+02 0.250E+02 0.295E+02 0.272E+02 -.777E+00 -.913E+00 -.269E+01 -.462E-04 0.153E-03 0.827E-05
-.421E+02 -.918E+02 -.147E+02 0.477E+02 0.998E+02 0.157E+02 -.498E+01 -.735E+01 -.804E+00 -.377E-03 -.385E-03 -.950E-04
-----------------------------------------------------------------------------------------------
-.141E+02 -.270E+02 -.319E+02 -.639E-13 0.568E-13 -.568E-13 0.141E+02 0.270E+02 0.319E+02 -.126E-02 -.838E-03 -.383E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67930 2.38092 4.75058 -0.002921 -0.087321 -0.007485
5.43294 4.75132 3.74501 0.129556 0.083571 -0.090933
3.34151 3.77226 6.59162 -0.071067 0.357580 0.311510
2.81556 6.37391 6.02094 -0.609217 -1.057688 0.320155
3.29766 2.46224 5.62660 -0.047689 -0.318122 -0.208651
5.96052 3.31028 4.32305 -0.020709 0.017549 -0.049797
2.69442 5.17021 7.17024 0.045008 0.239546 -0.484952
5.28677 6.39709 3.78564 0.300423 -0.037597 0.113903
3.21980 1.23170 6.45521 0.008592 -0.018202 0.075442
2.14776 2.53118 4.68943 -0.092911 0.048547 -0.031056
6.68287 2.55429 3.27787 0.027622 0.042519 -0.202172
6.84501 3.49170 5.50070 0.031424 0.168337 0.123528
1.24383 4.99103 7.36749 -0.192068 -0.115878 0.087923
3.40873 5.46648 8.43912 0.056052 0.154187 -0.019250
3.88120 6.79001 3.58582 -0.231607 0.014834 -0.168905
6.11892 7.02223 2.68797 -0.060569 -0.177668 0.337352
5.68661 6.88066 5.16223 0.104085 0.020081 -0.312334
3.35746 7.14766 6.13106 0.625997 0.665726 0.205722
-----------------------------------------------------------------------------------
total drift: -0.005868 -0.008797 0.000442
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2951739031 eV
energy without entropy= -90.3110191017 energy(sigma->0) = -90.30045564
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.975 0.005 4.219
2 1.231 2.976 0.004 4.212
3 1.234 2.984 0.005 4.222
4 1.242 2.957 0.010 4.209
5 0.673 0.968 0.316 1.957
6 0.671 0.963 0.311 1.945
7 0.672 0.956 0.294 1.922
8 0.685 0.968 0.200 1.854
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.154 0.001 0.000 0.155
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 9.17 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.228
User time (sec): 160.000
System time (sec): 1.228
Elapsed time (sec): 161.543
Maximum memory used (kb): 888024.
Average memory used (kb): N/A
Minor page faults: 167169
Major page faults: 0
Voluntary context switches: 4272