iterations/neb0_image07_iter41_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 22:22:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.222 0.483- 5 1.63 6 1.63
2 0.547 0.462 0.400- 6 1.63 8 1.65
3 0.333 0.358 0.670- 7 1.62 5 1.64
4 0.364 0.590 0.549- 7 1.65 8 1.67
5 0.333 0.226 0.571- 9 1.47 10 1.48 1 1.63 3 1.64
6 0.599 0.313 0.442- 11 1.47 12 1.47 2 1.63 1 1.63
7 0.297 0.515 0.679- 14 1.49 13 1.49 3 1.62 4 1.65
8 0.501 0.610 0.454- 16 1.51 17 1.51 2 1.65 4 1.67
9 0.330 0.110 0.660- 5 1.47
10 0.216 0.234 0.481- 5 1.48
11 0.663 0.248 0.327- 6 1.47
12 0.693 0.329 0.554- 6 1.47
13 0.149 0.532 0.685- 7 1.49
14 0.348 0.568 0.809- 7 1.49
15 0.343 0.808 0.416-
16 0.494 0.683 0.322- 8 1.51
17 0.601 0.682 0.542- 8 1.51
18 0.330 0.782 0.488-
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)
0.469627090 0.222066450 0.482855230
0.547319000 0.461994550 0.399915900
0.333367570 0.357977320 0.670097640
0.364459460 0.589965840 0.548804240
0.332644610 0.226451830 0.571322590
0.598764060 0.313021230 0.441967830
0.296733340 0.515368980 0.679322160
0.500599600 0.610192790 0.453974410
0.329515810 0.109726250 0.659809780
0.216231000 0.233582480 0.480612830
0.663410840 0.248373720 0.327345900
0.693230310 0.329472350 0.553862310
0.148635310 0.531627420 0.684503510
0.347578820 0.567512370 0.809353620
0.343367490 0.808064860 0.416171220
0.493823260 0.682856430 0.321575610
0.600727180 0.681789120 0.541814140
0.330051390 0.782474000 0.487749070
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)
0.46962709 0.22206645 0.48285523
0.54731900 0.46199455 0.39991590
0.33336757 0.35797732 0.67009764
0.36445946 0.58996584 0.54880424
0.33264461 0.22645183 0.57132259
0.59876406 0.31302123 0.44196783
0.29673334 0.51536898 0.67932216
0.50059960 0.61019279 0.45397441
0.32951581 0.10972625 0.65980978
0.21623100 0.23358248 0.48061283
0.66341084 0.24837372 0.32734590
0.69323031 0.32947235 0.55386231
0.14863531 0.53162742 0.68450351
0.34757882 0.56751237 0.80935362
0.34336749 0.80806486 0.41617122
0.49382326 0.68285643 0.32157561
0.60072718 0.68178912 0.54181414
0.33005139 0.78247400 0.48774907
position of ions in cartesian coordinates (Angst):
4.69627090 2.22066450 4.82855230
5.47319000 4.61994550 3.99915900
3.33367570 3.57977320 6.70097640
3.64459460 5.89965840 5.48804240
3.32644610 2.26451830 5.71322590
5.98764060 3.13021230 4.41967830
2.96733340 5.15368980 6.79322160
5.00599600 6.10192790 4.53974410
3.29515810 1.09726250 6.59809780
2.16231000 2.33582480 4.80612830
6.63410840 2.48373720 3.27345900
6.93230310 3.29472350 5.53862310
1.48635310 5.31627420 6.84503510
3.47578820 5.67512370 8.09353620
3.43367490 8.08064860 4.16171220
4.93823260 6.82856430 3.21575610
6.00727180 6.81789120 5.41814140
3.30051390 7.82474000 4.87749070
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3756528E+03 (-0.1432102E+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 = 1140.25415899
-Hartree energ DENC = -2928.75563367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48954321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00283185
eigenvalues EBANDS = -269.05728594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.65276873 eV
energy without entropy = 375.65560059 energy(sigma->0) = 375.65371268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3717189E+03 (-0.3586256E+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 = 1140.25415899
-Hartree energ DENC = -2928.75563367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48954321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00510745
eigenvalues EBANDS = -640.78417395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.93382002 eV
energy without entropy = 3.92871257 energy(sigma->0) = 3.93211754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1001033E+03 (-0.9976452E+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 = 1140.25415899
-Hartree energ DENC = -2928.75563367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48954321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01362240
eigenvalues EBANDS = -740.89599751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.16948858 eV
energy without entropy = -96.18311098 energy(sigma->0) = -96.17402938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4537340E+01 (-0.4525694E+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 = 1140.25415899
-Hartree energ DENC = -2928.75563367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48954321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01500073
eigenvalues EBANDS = -745.43471533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.70682808 eV
energy without entropy = -100.72182881 energy(sigma->0) = -100.71182832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8968200E-01 (-0.8965188E-01)
number of electron 50.0000131 magnetization
augmentation part 2.7020810 magnetization
Broyden mixing:
rms(total) = 0.22834E+01 rms(broyden)= 0.22825E+01
rms(prec ) = 0.27838E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -2928.75563367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48954321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01483453
eigenvalues EBANDS = -745.52423114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.79651008 eV
energy without entropy = -100.81134462 energy(sigma->0) = -100.80145493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8658182E+01 (-0.3049735E+01)
number of electron 50.0000112 magnetization
augmentation part 2.1371578 magnetization
Broyden mixing:
rms(total) = 0.11933E+01 rms(broyden)= 0.11930E+01
rms(prec ) = 0.13257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
1.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3030.89629421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.25762402
PAW double counting = 3177.87170652 -3116.27136858
entropy T*S EENTRO = 0.01975145
eigenvalues EBANDS = -640.00905763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.13832824 eV
energy without entropy = -92.15807969 energy(sigma->0) = -92.14491206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8754172E+00 (-0.1690253E+00)
number of electron 50.0000111 magnetization
augmentation part 2.0480302 magnetization
Broyden mixing:
rms(total) = 0.48114E+00 rms(broyden)= 0.48107E+00
rms(prec ) = 0.58535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.1141 1.4487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3058.33748833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44935916
PAW double counting = 4933.62160268 -4872.16097392
entropy T*S EENTRO = 0.01885516
eigenvalues EBANDS = -613.74357599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26291106 eV
energy without entropy = -91.28176622 energy(sigma->0) = -91.26919611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3803693E+00 (-0.5480428E-01)
number of electron 50.0000111 magnetization
augmentation part 2.0673986 magnetization
Broyden mixing:
rms(total) = 0.16376E+00 rms(broyden)= 0.16374E+00
rms(prec ) = 0.22373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.1879 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3074.24787295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73369149
PAW double counting = 5715.41448642 -5653.96602583
entropy T*S EENTRO = 0.01679922
eigenvalues EBANDS = -598.72293032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88254178 eV
energy without entropy = -90.89934099 energy(sigma->0) = -90.88814151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8470590E-01 (-0.1322041E-01)
number of electron 50.0000111 magnetization
augmentation part 2.0699524 magnetization
Broyden mixing:
rms(total) = 0.43092E-01 rms(broyden)= 0.43069E-01
rms(prec ) = 0.87118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
2.4209 1.0993 1.0993 1.6392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3090.15790238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72063903
PAW double counting = 6024.42802894 -5963.03321805
entropy T*S EENTRO = 0.01652493
eigenvalues EBANDS = -583.66121853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79783588 eV
energy without entropy = -90.81436081 energy(sigma->0) = -90.80334419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9422837E-02 (-0.4257470E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0601620 magnetization
Broyden mixing:
rms(total) = 0.30098E-01 rms(broyden)= 0.30086E-01
rms(prec ) = 0.54380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
2.4746 2.4746 0.9653 1.1803 1.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3099.80459979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09806476
PAW double counting = 6045.05691303 -5983.67677073
entropy T*S EENTRO = 0.01693806
eigenvalues EBANDS = -574.36826856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78841304 eV
energy without entropy = -90.80535110 energy(sigma->0) = -90.79405906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.5066579E-02 (-0.1478342E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0681849 magnetization
Broyden mixing:
rms(total) = 0.18019E-01 rms(broyden)= 0.18009E-01
rms(prec ) = 0.32930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
2.4732 2.4732 1.1816 1.1816 0.9335 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3101.48313252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01299550
PAW double counting = 5957.33018081 -5895.90113660
entropy T*S EENTRO = 0.01706701
eigenvalues EBANDS = -572.65876400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79347962 eV
energy without entropy = -90.81054662 energy(sigma->0) = -90.79916862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1342170E-02 (-0.2307800E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0669919 magnetization
Broyden mixing:
rms(total) = 0.12497E-01 rms(broyden)= 0.12496E-01
rms(prec ) = 0.23524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
2.9444 2.5772 1.4177 0.9480 1.2258 1.1675 1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3103.70546899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09907911
PAW double counting = 5978.10088157 -5916.67573500
entropy T*S EENTRO = 0.01695937
eigenvalues EBANDS = -570.51984803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79482179 eV
energy without entropy = -90.81178116 energy(sigma->0) = -90.80047491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4628992E-02 (-0.4665329E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0627238 magnetization
Broyden mixing:
rms(total) = 0.82298E-02 rms(broyden)= 0.82204E-02
rms(prec ) = 0.13512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
3.6579 2.4307 2.1845 1.1318 1.1318 0.9433 0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3106.22016999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15081060
PAW double counting = 5984.32167580 -5922.89460200
entropy T*S EENTRO = 0.01676393
eigenvalues EBANDS = -568.06323930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79945078 eV
energy without entropy = -90.81621471 energy(sigma->0) = -90.80503876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1499204E-02 (-0.7216325E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0640717 magnetization
Broyden mixing:
rms(total) = 0.52841E-02 rms(broyden)= 0.52834E-02
rms(prec ) = 0.88815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7694
4.4984 2.5957 2.2487 0.9689 1.0475 1.1897 1.1897 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3106.64207758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15137502
PAW double counting = 5982.89419571 -5921.46280789
entropy T*S EENTRO = 0.01683646
eigenvalues EBANDS = -567.64778190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80094998 eV
energy without entropy = -90.81778644 energy(sigma->0) = -90.80656214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.3193259E-02 (-0.9753112E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0642248 magnetization
Broyden mixing:
rms(total) = 0.34822E-02 rms(broyden)= 0.34779E-02
rms(prec ) = 0.53843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8318
5.5658 2.6806 2.2568 1.5725 1.1192 1.1192 0.9498 0.9498 1.0522 1.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3107.04328225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15136167
PAW double counting = 5982.43376768 -5921.00563386
entropy T*S EENTRO = 0.01700512
eigenvalues EBANDS = -567.24667180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80414324 eV
energy without entropy = -90.82114836 energy(sigma->0) = -90.80981161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1129847E-02 (-0.1327379E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0643613 magnetization
Broyden mixing:
rms(total) = 0.29563E-02 rms(broyden)= 0.29561E-02
rms(prec ) = 0.42115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8503
6.1398 2.7167 2.5260 1.7535 0.9239 1.0722 1.0722 1.0638 1.0638 1.0107
1.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3107.10602861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14721729
PAW double counting = 5980.52308030 -5919.09442508
entropy T*S EENTRO = 0.01696225
eigenvalues EBANDS = -567.18138942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80527309 eV
energy without entropy = -90.82223534 energy(sigma->0) = -90.81092717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.8932381E-03 (-0.1541222E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0645066 magnetization
Broyden mixing:
rms(total) = 0.10867E-02 rms(broyden)= 0.10846E-02
rms(prec ) = 0.18190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9915
7.1242 3.2729 2.5581 2.1740 1.0964 1.0964 1.3570 1.1105 1.1105 0.9321
1.0329 1.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3107.13672896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14616098
PAW double counting = 5981.75964415 -5920.33120403
entropy T*S EENTRO = 0.01688819
eigenvalues EBANDS = -567.15023685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80616633 eV
energy without entropy = -90.82305452 energy(sigma->0) = -90.81179572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.6000492E-03 (-0.7920768E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0646476 magnetization
Broyden mixing:
rms(total) = 0.11835E-02 rms(broyden)= 0.11832E-02
rms(prec ) = 0.14496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
7.2956 3.7230 2.4801 2.3547 1.0533 1.0533 1.5142 1.0825 1.0825 1.1322
1.1322 0.9411 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3107.02670150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13923492
PAW double counting = 5980.68657150 -5919.25789001
entropy T*S EENTRO = 0.01687366
eigenvalues EBANDS = -567.25416513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80676638 eV
energy without entropy = -90.82364004 energy(sigma->0) = -90.81239093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1015913E-03 (-0.4532859E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0646426 magnetization
Broyden mixing:
rms(total) = 0.93269E-03 rms(broyden)= 0.93266E-03
rms(prec ) = 0.11679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0676
7.6299 4.3897 2.7287 2.1619 2.1619 1.1020 1.1020 1.1345 1.1345 1.2333
1.2333 0.9559 0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3107.02229884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13889196
PAW double counting = 5981.02819009 -5919.59922773
entropy T*S EENTRO = 0.01687827
eigenvalues EBANDS = -567.25861191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80686797 eV
energy without entropy = -90.82374624 energy(sigma->0) = -90.81249406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.8660154E-04 (-0.2416859E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0643700 magnetization
Broyden mixing:
rms(total) = 0.51751E-03 rms(broyden)= 0.51694E-03
rms(prec ) = 0.65102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
7.6267 4.3881 2.7272 2.1618 2.1618 1.1021 1.1021 1.1345 1.1345 1.2315
1.2315 0.9560 0.9889 0.9889 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3107.04962590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14140726
PAW double counting = 5982.36810561 -5920.93967347
entropy T*S EENTRO = 0.01690906
eigenvalues EBANDS = -567.23338732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80695457 eV
energy without entropy = -90.82386363 energy(sigma->0) = -90.81259092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1117154E-05 (-0.3443890E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0643700 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.25415899
-Hartree energ DENC = -3107.04830199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14132057
PAW double counting = 5982.30501307 -5920.87657321
entropy T*S EENTRO = 0.01690821
eigenvalues EBANDS = -567.23463252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80695569 eV
energy without entropy = -90.82386390 energy(sigma->0) = -90.81259176
--------------------------------------------------------------------------------------------------------
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 -79.7200 2 -79.6593 3 -79.7162 4 -79.7477 5 -93.0867
6 -93.0158 7 -93.1261 8 -93.3191 9 -39.7370 10 -39.7600
11 -39.7350 12 -39.6835 13 -39.6368 14 -39.6022 15 -40.2629
16 -39.5978 17 -39.6432 18 -40.4209
E-fermi : -5.7427 XC(G=0): -2.5662 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4041 2.00000
2 -23.8621 2.00000
3 -23.8045 2.00000
4 -23.2428 2.00000
5 -14.3119 2.00000
6 -13.0787 2.00000
7 -13.0421 2.00000
8 -11.0623 2.00000
9 -10.4950 2.00000
10 -9.9663 2.00000
11 -9.6481 2.00000
12 -9.3165 2.00000
13 -9.2402 2.00000
14 -8.9493 2.00000
15 -8.5428 2.00000
16 -8.4449 2.00000
17 -8.0576 2.00000
18 -7.6402 2.00000
19 -7.5586 2.00000
20 -7.1402 2.00000
21 -6.8701 2.00000
22 -6.6599 2.00000
23 -6.1919 2.00667
24 -6.1686 2.01030
25 -5.9025 1.97959
26 0.1621 0.00000
27 0.3058 0.00000
28 0.4884 0.00000
29 0.6302 0.00000
30 0.7551 0.00000
31 1.3259 0.00000
32 1.4438 0.00000
33 1.4821 0.00000
34 1.5165 0.00000
35 1.7446 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4045 2.00000
2 -23.8626 2.00000
3 -23.8051 2.00000
4 -23.2434 2.00000
5 -14.3120 2.00000
6 -13.0790 2.00000
7 -13.0425 2.00000
8 -11.0629 2.00000
9 -10.4941 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
13.683 -16.766 -0.045 -0.024 0.004 0.057 0.030 -0.005
-16.766 20.572 0.058 0.030 -0.005 -0.073 -0.038 0.006
-0.045 0.058 -10.254 0.011 -0.039 12.667 -0.014 0.052
-0.024 0.030 0.011 -10.256 0.061 -0.014 12.669 -0.081
0.004 -0.005 -0.039 0.061 -10.351 0.052 -0.081 12.797
0.057 -0.073 12.667 -0.014 0.052 -15.567 0.019 -0.070
0.030 -0.038 -0.014 12.669 -0.081 0.019 -15.569 0.109
-0.005 0.006 0.052 -0.081 12.797 -0.070 0.109 -15.741
total augmentation occupancy for first ion, spin component: 1
3.030 0.583 0.163 0.081 -0.014 0.066 0.033 -0.006
0.583 0.144 0.146 0.076 -0.012 0.030 0.015 -0.003
0.163 0.146 2.287 -0.027 0.079 0.286 -0.015 0.053
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-0.006 -0.003 0.053 -0.083 0.416 0.015 -0.023 0.078
------------------------ 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 48.42833 1272.87573 -181.05206 -73.39881 -36.97151 -734.64213
Hartree 770.34469 1716.20327 620.46266 -55.58022 -32.43832 -479.51634
E(xc) -204.91791 -204.25280 -204.99660 -0.12501 -0.10325 -0.58245
Local -1399.32829 -3549.53921 -1024.68826 127.54337 67.79957 1192.30329
n-local 14.83970 14.70077 15.81310 0.63105 1.11319 -0.92468
augment 7.65175 7.06447 7.74945 -0.03598 -0.14341 0.80193
Kinetic 753.38394 737.34717 754.98825 -0.70468 0.05354 23.70207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0647351 1.9324524 -4.1904181 -1.6702775 -0.6901899 1.1416962
in kB -3.3080718 3.0961314 -6.7137929 -2.6760808 -1.1058067 1.8291997
external PRESSURE = -2.3085778 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.202E+03 0.708E+02 0.376E+02 -.221E+03 -.805E+02 -.147E+01 0.182E+02 0.969E+01 -.576E-03 -.178E-02 -.602E-03
-.108E+03 -.439E+02 0.175E+03 0.107E+03 0.453E+02 -.195E+03 0.165E+01 -.105E+01 0.199E+02 -.102E-05 -.105E-02 -.143E-02
0.615E+02 0.706E+02 -.192E+03 -.538E+02 -.777E+02 0.209E+03 -.761E+01 0.642E+01 -.172E+02 0.668E-07 -.203E-03 -.111E-03
0.953E+02 -.153E+03 0.309E+01 -.107E+03 0.163E+03 -.103E+02 0.117E+02 -.971E+01 0.705E+01 -.315E-02 0.163E-02 -.240E-03
0.124E+03 0.143E+03 -.121E+02 -.126E+03 -.145E+03 0.123E+02 0.227E+01 0.233E+01 -.213E-01 0.973E-03 0.584E-03 0.336E-04
-.178E+03 0.749E+02 0.386E+02 0.181E+03 -.751E+02 -.384E+02 -.309E+01 0.307E+00 -.238E+00 -.652E-03 -.193E-02 0.503E-03
0.111E+03 -.892E+02 -.141E+03 -.113E+03 0.889E+02 0.144E+03 0.177E+01 0.819E+00 -.319E+01 0.101E-02 0.409E-03 -.203E-02
-.780E+02 -.155E+03 0.536E+02 0.823E+02 0.157E+03 -.552E+02 -.415E+01 -.182E+01 0.152E+01 -.253E-02 0.114E-02 0.182E-02
0.113E+02 0.427E+02 -.297E+02 -.114E+02 -.457E+02 0.319E+02 0.585E-01 0.263E+01 -.203E+01 -.101E-04 -.189E-03 0.700E-04
0.471E+02 0.146E+02 0.270E+02 -.498E+02 -.145E+02 -.292E+02 0.254E+01 -.152E+00 0.199E+01 -.917E-04 -.170E-04 -.555E-04
-.333E+02 0.246E+02 0.385E+02 0.349E+02 -.262E+02 -.414E+02 -.147E+01 0.147E+01 0.259E+01 0.132E-03 -.249E-03 -.208E-03
-.470E+02 0.524E+01 -.293E+02 0.492E+02 -.495E+01 0.321E+02 -.209E+01 -.386E+00 -.244E+01 0.208E-03 -.631E-04 0.236E-03
0.510E+02 -.126E+02 -.145E+02 -.541E+02 0.130E+02 0.144E+02 0.313E+01 -.320E+00 -.198E+00 -.111E-03 0.730E-04 0.185E-05
-.433E+01 -.219E+02 -.495E+02 0.559E+01 0.231E+02 0.521E+02 -.102E+01 -.108E+01 -.279E+01 0.291E-04 0.152E-03 0.115E-03
0.927E+01 -.275E+02 0.315E+02 -.875E+01 0.293E+02 -.354E+02 -.754E+00 -.160E+01 0.446E+01 0.382E-04 -.850E-05 0.113E-03
-.554E+01 -.310E+02 0.439E+02 0.512E+01 0.323E+02 -.460E+02 0.131E-01 -.141E+01 0.272E+01 -.472E-04 0.328E-03 -.239E-03
-.392E+02 -.324E+02 -.197E+02 0.410E+02 0.336E+02 0.212E+02 -.199E+01 -.148E+01 -.175E+01 0.337E-04 0.265E-03 0.247E-03
0.194E+02 -.257E+02 -.101E+02 -.204E+02 0.247E+02 0.139E+02 0.943E+00 0.161E+01 -.448E+01 0.370E-04 -.305E-03 0.284E-03
-----------------------------------------------------------------------------------------------
-.452E+00 -.148E+02 -.156E+02 -.320E-13 0.160E-12 0.391E-13 0.473E+00 0.148E+02 0.156E+02 -.471E-02 -.121E-02 -.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69627 2.22066 4.82855 0.042175 -0.343882 -0.029333
5.47319 4.61995 3.99916 0.127397 0.320435 0.053258
3.33368 3.57977 6.70098 0.076034 -0.687289 0.102854
3.64459 5.89966 5.48804 0.230672 -0.018543 -0.194993
3.32645 2.26452 5.71323 -0.053231 0.169079 0.253503
5.98764 3.13021 4.41968 0.067918 0.064695 -0.011602
2.96733 5.15369 6.79322 -0.116994 0.513860 0.167187
5.00600 6.10193 4.53974 0.149693 0.020567 -0.070623
3.29516 1.09726 6.59810 -0.039753 -0.366345 0.128781
2.16231 2.33582 4.80613 -0.159124 -0.025016 -0.147428
6.63411 2.48374 3.27346 0.119126 -0.114996 -0.292524
6.93230 3.29472 5.53862 0.163207 -0.105571 0.323309
1.48635 5.31627 6.84504 0.021102 0.104646 -0.361768
3.47579 5.67512 8.09354 0.245554 0.060071 -0.150107
3.43367 8.08065 4.16171 -0.228291 0.205546 0.554659
4.93823 6.82856 3.21576 -0.406583 -0.103584 0.533504
6.00727 6.81789 5.41814 -0.141906 -0.315830 -0.178124
3.30051 7.82474 4.87749 -0.096996 0.622155 -0.680553
-----------------------------------------------------------------------------------
total drift: 0.015964 0.015341 -0.001661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.8069556870 eV
energy without entropy= -90.8238638954 energy(sigma->0) = -90.81259176
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.983 0.005 4.226
2 1.238 2.978 0.005 4.221
3 1.237 2.985 0.005 4.227
4 1.234 2.968 0.005 4.207
5 0.676 0.972 0.314 1.962
6 0.676 0.981 0.320 1.977
7 0.671 0.966 0.315 1.952
8 0.668 0.927 0.290 1.884
9 0.155 0.001 0.000 0.156
10 0.154 0.001 0.000 0.154
11 0.155 0.001 0.000 0.156
12 0.154 0.001 0.000 0.155
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.17 15.77 1.26 26.19
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 154.361
User time (sec): 153.545
System time (sec): 0.816
Elapsed time (sec): 154.511
Maximum memory used (kb): 884608.
Average memory used (kb): N/A
Minor page faults: 168508
Major page faults: 0
Voluntary context switches: 2194