iterations/neb0_image05_iter166_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:13:59
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 0.474 0.235 0.487- 5 1.63 6 1.64
2 0.539 0.495 0.482- 6 1.64 8 1.65
3 0.299 0.362 0.650- 5 1.63 7 1.64
4 0.224 0.589 0.516- 18 0.97 7 1.67
5 0.331 0.227 0.565- 9 1.48 10 1.49 3 1.63 1 1.63
6 0.596 0.342 0.462- 12 1.48 11 1.49 1 1.64 2 1.64
7 0.256 0.520 0.665- 14 1.47 13 1.48 3 1.64 4 1.67
8 0.551 0.653 0.436- 16 1.48 15 1.49 17 1.52 2 1.65
9 0.338 0.117 0.663- 5 1.48
10 0.226 0.203 0.462- 5 1.49
11 0.648 0.323 0.323- 6 1.49
12 0.701 0.315 0.562- 6 1.48
13 0.135 0.527 0.748- 7 1.48
14 0.366 0.590 0.734- 7 1.47
15 0.452 0.731 0.516- 8 1.49
16 0.517 0.665 0.293- 8 1.48
17 0.689 0.706 0.468- 8 1.52
18 0.267 0.675 0.500- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474433190 0.234551000 0.487060430
0.538605980 0.494592950 0.481758240
0.298830080 0.362272530 0.650053850
0.224428660 0.589139640 0.516139020
0.330755580 0.227219100 0.564649860
0.595695130 0.341658060 0.461568940
0.256328550 0.520205070 0.664600670
0.550957960 0.652528440 0.436480320
0.337994610 0.116967160 0.662622260
0.225598760 0.203153960 0.462041860
0.648054130 0.322613460 0.323305760
0.701289890 0.314603550 0.561795540
0.134867410 0.527223650 0.748496870
0.366486530 0.589631590 0.733673020
0.452401050 0.730696000 0.516135430
0.516821010 0.664706560 0.292976600
0.689323590 0.705807910 0.467810290
0.267213920 0.674947290 0.499889170
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)
0.47443319 0.23455100 0.48706043
0.53860598 0.49459295 0.48175824
0.29883008 0.36227253 0.65005385
0.22442866 0.58913964 0.51613902
0.33075558 0.22721910 0.56464986
0.59569513 0.34165806 0.46156894
0.25632855 0.52020507 0.66460067
0.55095796 0.65252844 0.43648032
0.33799461 0.11696716 0.66262226
0.22559876 0.20315396 0.46204186
0.64805413 0.32261346 0.32330576
0.70128989 0.31460355 0.56179554
0.13486741 0.52722365 0.74849687
0.36648653 0.58963159 0.73367302
0.45240105 0.73069600 0.51613543
0.51682101 0.66470656 0.29297660
0.68932359 0.70580791 0.46781029
0.26721392 0.67494729 0.49988917
position of ions in cartesian coordinates (Angst):
4.74433190 2.34551000 4.87060430
5.38605980 4.94592950 4.81758240
2.98830080 3.62272530 6.50053850
2.24428660 5.89139640 5.16139020
3.30755580 2.27219100 5.64649860
5.95695130 3.41658060 4.61568940
2.56328550 5.20205070 6.64600670
5.50957960 6.52528440 4.36480320
3.37994610 1.16967160 6.62622260
2.25598760 2.03153960 4.62041860
6.48054130 3.22613460 3.23305760
7.01289890 3.14603550 5.61795540
1.34867410 5.27223650 7.48496870
3.66486530 5.89631590 7.33673020
4.52401050 7.30696000 5.16135430
5.16821010 6.64706560 2.92976600
6.89323590 7.05807910 4.67810290
2.67213920 6.74947290 4.99889170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4062 (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) : 0.3679895E+03 (-0.1433420E+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 = 1013.35741238
-Hartree energ DENC = -2806.18426739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14479971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00781710
eigenvalues EBANDS = -272.04545697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.98948862 eV
energy without entropy = 367.99730572 energy(sigma->0) = 367.99209432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3653701E+03 (-0.3520924E+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 = 1013.35741238
-Hartree energ DENC = -2806.18426739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14479971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00408398
eigenvalues EBANDS = -637.42745228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.61939438 eV
energy without entropy = 2.61531040 energy(sigma->0) = 2.61803305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9780536E+02 (-0.9746711E+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 = 1013.35741238
-Hartree energ DENC = -2806.18426739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14479971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01529608
eigenvalues EBANDS = -735.24402724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.18596847 eV
energy without entropy = -95.20126455 energy(sigma->0) = -95.19106717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4776483E+01 (-0.4765217E+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 = 1013.35741238
-Hartree energ DENC = -2806.18426739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14479971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02030838
eigenvalues EBANDS = -740.02552213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96245107 eV
energy without entropy = -99.98275945 energy(sigma->0) = -99.96922053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9721292E-01 (-0.9716360E-01)
number of electron 49.9999962 magnetization
augmentation part 2.6646428 magnetization
Broyden mixing:
rms(total) = 0.22240E+01 rms(broyden)= 0.22230E+01
rms(prec ) = 0.27295E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2806.18426739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14479971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02001035
eigenvalues EBANDS = -740.12243702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05966399 eV
energy without entropy = -100.07967434 energy(sigma->0) = -100.06633410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8507711E+01 (-0.3025838E+01)
number of electron 49.9999966 magnetization
augmentation part 2.1082971 magnetization
Broyden mixing:
rms(total) = 0.11730E+01 rms(broyden)= 0.11726E+01
rms(prec ) = 0.13061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
1.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2908.13375524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83783160
PAW double counting = 3112.15212124 -3050.55547826
entropy T*S EENTRO = 0.02454002
eigenvalues EBANDS = -634.86977555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55195261 eV
energy without entropy = -91.57649263 energy(sigma->0) = -91.56013262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8147838E+00 (-0.1830084E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0202219 magnetization
Broyden mixing:
rms(total) = 0.48163E+00 rms(broyden)= 0.48156E+00
rms(prec ) = 0.58833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
1.1368 1.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2934.69797769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93770739
PAW double counting = 4763.62262044 -4702.14546823
entropy T*S EENTRO = 0.02361568
eigenvalues EBANDS = -609.47022999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73716882 eV
energy without entropy = -90.76078450 energy(sigma->0) = -90.74504071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3790285E+00 (-0.5429172E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0437859 magnetization
Broyden mixing:
rms(total) = 0.16829E+00 rms(broyden)= 0.16828E+00
rms(prec ) = 0.23057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.2082 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2949.86812493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.15636743
PAW double counting = 5479.72099528 -5418.25057748
entropy T*S EENTRO = 0.02329932
eigenvalues EBANDS = -595.13266352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35814033 eV
energy without entropy = -90.38143965 energy(sigma->0) = -90.36590677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8842287E-01 (-0.1371347E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0470265 magnetization
Broyden mixing:
rms(total) = 0.43745E-01 rms(broyden)= 0.43720E-01
rms(prec ) = 0.88324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
2.3481 1.1138 1.1138 1.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2966.16700945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17811403
PAW double counting = 5794.06050447 -5732.65067999
entropy T*S EENTRO = 0.02379053
eigenvalues EBANDS = -579.70700061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26971745 eV
energy without entropy = -90.29350798 energy(sigma->0) = -90.27764763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7791817E-02 (-0.4579910E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0362735 magnetization
Broyden mixing:
rms(total) = 0.32236E-01 rms(broyden)= 0.32221E-01
rms(prec ) = 0.56488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.1943 2.1943 0.8964 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2974.90382008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52920815
PAW double counting = 5827.74196281 -5766.34531891
entropy T*S EENTRO = 0.02374677
eigenvalues EBANDS = -571.30026795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26192564 eV
energy without entropy = -90.28567241 energy(sigma->0) = -90.26984123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2643917E-02 (-0.6006985E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0371689 magnetization
Broyden mixing:
rms(total) = 0.16626E-01 rms(broyden)= 0.16625E-01
rms(prec ) = 0.37108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.6110 2.0965 1.0203 1.0203 1.1716 1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2976.29750725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50526915
PAW double counting = 5782.54032531 -5721.11512555
entropy T*S EENTRO = 0.02392130
eigenvalues EBANDS = -569.91401609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26456955 eV
energy without entropy = -90.28849085 energy(sigma->0) = -90.27254332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2927150E-02 (-0.8404605E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0431130 magnetization
Broyden mixing:
rms(total) = 0.13568E-01 rms(broyden)= 0.13555E-01
rms(prec ) = 0.25585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.6561 2.6561 1.0100 1.1241 1.1241 1.0336 1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2978.67427978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55434849
PAW double counting = 5769.94552407 -5708.50138584
entropy T*S EENTRO = 0.02384676
eigenvalues EBANDS = -567.60811398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26749670 eV
energy without entropy = -90.29134347 energy(sigma->0) = -90.27544563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2593422E-02 (-0.1596801E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0411679 magnetization
Broyden mixing:
rms(total) = 0.73158E-02 rms(broyden)= 0.73141E-02
rms(prec ) = 0.15422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
3.6331 2.5103 2.0507 0.9364 1.0652 1.0652 1.0367 1.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2980.17101943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56682802
PAW double counting = 5754.52007592 -5693.07452039
entropy T*S EENTRO = 0.02379526
eigenvalues EBANDS = -566.12781308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27009013 eV
energy without entropy = -90.29388539 energy(sigma->0) = -90.27802188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3271949E-02 (-0.1334656E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0399424 magnetization
Broyden mixing:
rms(total) = 0.48041E-02 rms(broyden)= 0.48016E-02
rms(prec ) = 0.86595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7480
4.5766 2.5549 2.3438 1.1404 1.1404 1.1198 0.9184 0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2981.78162223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60255163
PAW double counting = 5765.09986920 -5703.65374445
entropy T*S EENTRO = 0.02379296
eigenvalues EBANDS = -564.55677277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27336208 eV
energy without entropy = -90.29715503 energy(sigma->0) = -90.28129306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3123720E-02 (-0.4573062E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0391157 magnetization
Broyden mixing:
rms(total) = 0.43836E-02 rms(broyden)= 0.43826E-02
rms(prec ) = 0.63984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8146
5.4843 2.7013 2.3349 1.6125 1.0181 1.0181 1.0791 1.0791 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2982.27410469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60698411
PAW double counting = 5767.26919026 -5705.82643248
entropy T*S EENTRO = 0.02376808
eigenvalues EBANDS = -564.06845465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27648579 eV
energy without entropy = -90.30025388 energy(sigma->0) = -90.28440849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1464251E-02 (-0.3650255E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0405127 magnetization
Broyden mixing:
rms(total) = 0.16191E-02 rms(broyden)= 0.16158E-02
rms(prec ) = 0.28744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9139
6.4482 3.0122 2.5384 1.8967 1.0034 1.0034 1.1116 1.1116 0.9246 1.0016
1.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2982.18140579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59178748
PAW double counting = 5762.54593644 -5701.09957266
entropy T*S EENTRO = 0.02375485
eigenvalues EBANDS = -564.15101395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27795005 eV
energy without entropy = -90.30170490 energy(sigma->0) = -90.28586833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.8860571E-03 (-0.1019878E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0407605 magnetization
Broyden mixing:
rms(total) = 0.20046E-02 rms(broyden)= 0.20043E-02
rms(prec ) = 0.25747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
6.8691 3.2224 2.3822 2.3822 1.0306 1.0306 1.0934 1.0934 1.1111 1.1111
0.8821 1.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2982.22923360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59066450
PAW double counting = 5763.60974695 -5702.16285084
entropy T*S EENTRO = 0.02376221
eigenvalues EBANDS = -564.10348890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27883610 eV
energy without entropy = -90.30259832 energy(sigma->0) = -90.28675684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3558748E-03 (-0.4755909E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0406371 magnetization
Broyden mixing:
rms(total) = 0.94205E-03 rms(broyden)= 0.94177E-03
rms(prec ) = 0.12386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
7.0989 3.9454 2.5962 2.3290 1.7761 1.0295 1.0295 1.0750 1.0750 1.0619
1.0619 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2982.17874065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58778858
PAW double counting = 5764.16765830 -5702.72019301
entropy T*S EENTRO = 0.02376444
eigenvalues EBANDS = -564.15203322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27919198 eV
energy without entropy = -90.30295642 energy(sigma->0) = -90.28711346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1057965E-03 (-0.1974907E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0403508 magnetization
Broyden mixing:
rms(total) = 0.37553E-03 rms(broyden)= 0.37487E-03
rms(prec ) = 0.50684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9940
7.4380 4.1943 2.6838 2.3723 1.8305 1.0437 1.0437 1.1426 1.1426 1.0994
1.0994 0.9864 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2982.22539354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59092563
PAW double counting = 5765.95309900 -5704.50632205
entropy T*S EENTRO = 0.02376312
eigenvalues EBANDS = -564.10793352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27929777 eV
energy without entropy = -90.30306090 energy(sigma->0) = -90.28721882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5144469E-04 (-0.6532012E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0402712 magnetization
Broyden mixing:
rms(total) = 0.31546E-03 rms(broyden)= 0.31536E-03
rms(prec ) = 0.40657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0430
7.7162 4.5835 2.6806 2.6806 2.1633 1.6476 1.0372 1.0372 1.0832 1.0832
1.0762 1.0762 0.9131 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2982.22366473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59105595
PAW double counting = 5765.58534969 -5704.13882788
entropy T*S EENTRO = 0.02376260
eigenvalues EBANDS = -564.10958842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27934922 eV
energy without entropy = -90.30311182 energy(sigma->0) = -90.28727009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.2523061E-04 (-0.3988769E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0402467 magnetization
Broyden mixing:
rms(total) = 0.19628E-03 rms(broyden)= 0.19622E-03
rms(prec ) = 0.25323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0202
7.9085 4.6867 2.8188 2.8188 2.1217 1.8191 1.1081 1.1081 1.0350 1.0350
1.0889 1.0889 0.9158 0.9158 0.9270 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2982.21384841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59071514
PAW double counting = 5765.00797113 -5703.56156109
entropy T*S EENTRO = 0.02375979
eigenvalues EBANDS = -564.11897458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27937445 eV
energy without entropy = -90.30313424 energy(sigma->0) = -90.28729438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2755955E-05 (-0.1465986E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0402467 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.35741238
-Hartree energ DENC = -2982.20707851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59027908
PAW double counting = 5764.79739712 -5703.35084935
entropy T*S EENTRO = 0.02375891
eigenvalues EBANDS = -564.12544804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27937721 eV
energy without entropy = -90.30313612 energy(sigma->0) = -90.28729684
--------------------------------------------------------------------------------------------------------
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 -79.7040 2 -79.8001 3 -79.6429 4 -79.5114 5 -93.0311
6 -93.1441 7 -92.8951 8 -92.9814 9 -39.6192 10 -39.6209
11 -39.6800 12 -39.6381 13 -39.4265 14 -39.5517 15 -40.1043
16 -39.9510 17 -39.8012 18 -43.8320
E-fermi : -5.6990 XC(G=0): -2.6203 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.567 0.060 0.031 -0.013 -0.076 -0.039 0.017
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0.011 -0.013 -0.048 0.051 -10.346 0.064 -0.068 12.790
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-0.013 0.017 0.064 -0.068 12.790 -0.086 0.092 -15.732
total augmentation occupancy for first ion, spin component: 1
3.019 0.577 0.167 0.087 -0.040 0.067 0.035 -0.016
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------------------------ 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 416.62550 1164.00297 -567.27316 -47.01439 -109.48829 -476.08418
Hartree 1139.14616 1537.28062 305.78400 -50.56950 -72.20991 -337.34664
E(xc) -204.43356 -203.46950 -204.74235 0.11922 -0.09071 -0.29190
Local -2145.51213 -3240.81279 -335.54969 104.19838 176.51691 802.86808
n-local 16.69776 16.24833 17.36182 0.04416 -0.66035 0.07743
augment 7.83624 5.74260 8.03453 -0.47352 0.37266 0.36436
Kinetic 760.62271 711.02899 766.20154 -5.61208 5.43379 9.59585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4842598 -2.4457228 -2.6502470 0.6922550 -0.1259018 -0.8170077
in kB -2.3780475 -3.9184816 -4.2461657 1.1091152 -0.2017169 -1.3089912
external PRESSURE = -3.5142316 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
-----------------------------------------------------------------------------------------------
-.596E+02 0.194E+03 0.811E+02 0.640E+02 -.214E+03 -.912E+02 -.419E+01 0.195E+02 0.985E+01 0.189E-03 -.646E-03 -.894E-04
-.822E+02 -.687E+02 0.103E+02 0.687E+02 0.673E+02 0.250E+01 0.137E+02 0.148E+01 -.128E+02 0.548E-03 0.492E-04 -.177E-03
0.789E+02 0.667E+02 -.163E+03 -.770E+02 -.706E+02 0.178E+03 -.212E+01 0.406E+01 -.150E+02 0.730E-04 -.616E-03 0.499E-03
0.162E+03 -.902E+02 0.109E+03 -.185E+03 0.689E+02 -.130E+03 0.235E+02 0.212E+02 0.214E+02 -.604E-03 -.170E-03 -.535E-03
0.982E+02 0.155E+03 -.636E+01 -.100E+03 -.158E+03 0.658E+01 0.164E+01 0.258E+01 -.173E+00 0.190E-03 -.296E-03 0.427E-04
-.169E+03 0.557E+02 0.567E+02 0.172E+03 -.570E+02 -.572E+02 -.352E+01 0.124E+01 0.401E+00 0.147E-03 -.596E-03 -.269E-04
0.641E+02 -.789E+02 -.145E+03 -.643E+02 0.821E+02 0.148E+03 0.866E-01 -.318E+01 -.382E+01 -.132E-03 0.157E-03 -.740E-04
-.594E+02 -.148E+03 0.589E+02 0.594E+02 0.151E+03 -.603E+02 0.331E+00 -.267E+01 0.159E+01 0.264E-04 0.519E-03 -.157E-03
0.603E+01 0.422E+02 -.319E+02 -.587E+01 -.448E+02 0.342E+02 -.164E+00 0.239E+01 -.217E+01 0.102E-04 -.716E-04 0.439E-04
0.394E+02 0.232E+02 0.307E+02 -.417E+02 -.237E+02 -.329E+02 0.222E+01 0.508E+00 0.219E+01 0.246E-04 -.468E-04 -.268E-05
-.285E+02 0.123E+02 0.457E+02 0.295E+02 -.127E+02 -.487E+02 -.112E+01 0.429E+00 0.293E+01 0.165E-04 -.413E-04 -.237E-04
-.447E+02 0.143E+02 -.252E+02 0.471E+02 -.148E+02 0.275E+02 -.228E+01 0.609E+00 -.218E+01 0.217E-04 -.188E-04 0.569E-05
0.395E+02 -.919E+01 -.369E+02 -.423E+02 0.927E+01 0.387E+02 0.264E+01 -.179E+00 -.185E+01 -.543E-04 0.146E-04 0.904E-04
-.204E+02 -.289E+02 -.424E+02 0.231E+02 0.306E+02 0.440E+02 -.240E+01 -.148E+01 -.155E+01 0.374E-04 0.790E-04 0.110E-03
0.457E+01 -.399E+02 -.117E+02 -.649E+01 0.417E+02 0.134E+02 0.192E+01 -.165E+01 -.169E+01 0.127E-04 0.113E-03 0.593E-05
0.265E+00 -.178E+02 0.455E+02 -.967E+00 0.182E+02 -.488E+02 0.758E+00 -.240E+00 0.309E+01 -.140E-04 0.556E-04 -.583E-04
-.371E+02 -.249E+02 -.206E+01 0.395E+02 0.259E+02 0.254E+01 -.273E+01 -.106E+01 -.642E+00 -.284E-04 0.222E-04 0.270E-05
-.167E+02 -.937E+02 0.246E+02 0.202E+02 0.101E+03 -.262E+02 -.349E+01 -.726E+01 0.158E+01 -.120E-03 -.189E-03 0.251E-04
-----------------------------------------------------------------------------------------------
-.247E+02 -.363E+02 -.124E+01 0.391E-13 0.426E-13 0.284E-13 0.247E+02 0.363E+02 0.124E+01 0.344E-03 -.168E-02 -.318E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74433 2.34551 4.87060 0.148437 0.095638 -0.175458
5.38606 4.94593 4.81758 0.154836 -0.008899 -0.006835
2.98830 3.62273 6.50054 -0.209706 0.195399 -0.057088
2.24429 5.89140 5.16139 -0.059968 -0.177453 0.304526
3.30756 2.27219 5.64650 -0.300092 -0.165229 0.053398
5.95695 3.41658 4.61569 0.152472 -0.017740 -0.066999
2.56329 5.20205 6.64601 -0.094826 0.018685 -0.149174
5.50958 6.52528 4.36480 0.407399 -0.011255 0.199976
3.37995 1.16967 6.62622 -0.006367 -0.200182 0.093557
2.25599 2.03154 4.62042 -0.048378 0.023474 0.007621
6.48054 3.22613 3.23306 -0.069320 0.041580 0.001176
7.01290 3.14604 5.61796 0.124286 0.058082 0.096297
1.34867 5.27224 7.48497 -0.202906 -0.097340 0.012223
3.66487 5.89632 7.33673 0.259116 0.207031 0.043616
4.52401 7.30696 5.16135 0.000445 0.119758 0.039971
5.16821 6.64707 2.92977 0.055194 0.102710 -0.204100
6.89324 7.05808 4.67810 -0.347342 -0.117465 -0.163507
2.67214 6.74947 4.99889 0.036720 -0.066793 -0.029200
-----------------------------------------------------------------------------------
total drift: 0.014767 -0.020831 -0.004463
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2793772054 eV
energy without entropy= -90.3031361180 energy(sigma->0) = -90.28729684
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.006 4.221
2 1.234 2.974 0.005 4.213
3 1.234 2.984 0.005 4.222
4 1.245 2.940 0.010 4.196
5 0.673 0.969 0.318 1.961
6 0.672 0.961 0.308 1.942
7 0.674 0.963 0.298 1.935
8 0.687 0.975 0.204 1.866
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.154 0.001 0.000 0.155
14 0.154 0.001 0.000 0.155
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.147 0.001 0.000 0.148
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.76 1.15 26.09
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.097
User time (sec): 158.261
System time (sec): 0.836
Elapsed time (sec): 159.297
Maximum memory used (kb): 894196.
Average memory used (kb): N/A
Minor page faults: 161889
Major page faults: 0
Voluntary context switches: 2361