iterations/neb0_image04_iter272_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 09:11:55
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 0.468 0.263 0.492- 5 1.63 6 1.63
2 0.563 0.506 0.431- 6 1.63 8 1.64
3 0.280 0.349 0.668- 5 1.63 7 1.64
4 0.220 0.577 0.552- 18 0.97 7 1.65
5 0.327 0.230 0.567- 9 1.48 10 1.49 3 1.63 1 1.63
6 0.600 0.348 0.449- 11 1.48 12 1.48 1 1.63 2 1.63
7 0.236 0.504 0.699- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.587 0.666 0.402- 15 1.49 16 1.49 17 1.49 2 1.64
9 0.344 0.107 0.649- 5 1.48
10 0.222 0.214 0.464- 5 1.49
11 0.649 0.295 0.320- 6 1.48
12 0.701 0.334 0.556- 6 1.48
13 0.107 0.503 0.775- 7 1.49
14 0.342 0.569 0.780- 7 1.49
15 0.467 0.742 0.445- 8 1.49
16 0.611 0.686 0.256- 8 1.49
17 0.705 0.714 0.480- 8 1.49
18 0.180 0.665 0.545- 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)
0.468204870 0.262749290 0.492318990
0.563335790 0.506260050 0.431172640
0.279628940 0.348916210 0.668200000
0.220395310 0.577296030 0.551805320
0.327166970 0.230212480 0.567230630
0.599920340 0.348385650 0.448961590
0.235555950 0.503861350 0.699310000
0.587332630 0.665823620 0.402192250
0.344029150 0.107448710 0.648819220
0.221752240 0.213765500 0.463681550
0.648864800 0.295358540 0.319845770
0.701450280 0.333552650 0.555926070
0.106881930 0.502778110 0.775088780
0.342329970 0.569360300 0.780036380
0.466934080 0.741820980 0.445220520
0.610934690 0.685716140 0.256483800
0.705192700 0.714263660 0.479527430
0.180175270 0.664948500 0.545237390
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)
0.46820487 0.26274929 0.49231899
0.56333579 0.50626005 0.43117264
0.27962894 0.34891621 0.66820000
0.22039531 0.57729603 0.55180532
0.32716697 0.23021248 0.56723063
0.59992034 0.34838565 0.44896159
0.23555595 0.50386135 0.69931000
0.58733263 0.66582362 0.40219225
0.34402915 0.10744871 0.64881922
0.22175224 0.21376550 0.46368155
0.64886480 0.29535854 0.31984577
0.70145028 0.33355265 0.55592607
0.10688193 0.50277811 0.77508878
0.34232997 0.56936030 0.78003638
0.46693408 0.74182098 0.44522052
0.61093469 0.68571614 0.25648380
0.70519270 0.71426366 0.47952743
0.18017527 0.66494850 0.54523739
position of ions in cartesian coordinates (Angst):
4.68204870 2.62749290 4.92318990
5.63335790 5.06260050 4.31172640
2.79628940 3.48916210 6.68200000
2.20395310 5.77296030 5.51805320
3.27166970 2.30212480 5.67230630
5.99920340 3.48385650 4.48961590
2.35555950 5.03861350 6.99310000
5.87332630 6.65823620 4.02192250
3.44029150 1.07448710 6.48819220
2.21752240 2.13765500 4.63681550
6.48864800 2.95358540 3.19845770
7.01450280 3.33552650 5.55926070
1.06881930 5.02778110 7.75088780
3.42329970 5.69360300 7.80036380
4.66934080 7.41820980 4.45220520
6.10934690 6.85716140 2.56483800
7.05192700 7.14263660 4.79527430
1.80175270 6.64948500 5.45237390
--------------------------------------------------------------------------------------------------------
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 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3672180E+03 (-0.1431332E+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 = 864.34461488
-Hartree energ DENC = -2656.29462756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86270961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00951020
eigenvalues EBANDS = -273.42905761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.21796750 eV
energy without entropy = 367.20845730 energy(sigma->0) = 367.21479744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3667150E+03 (-0.3557238E+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 = 864.34461488
-Hartree energ DENC = -2656.29462756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86270961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00277221
eigenvalues EBANDS = -640.13735515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.50293197 eV
energy without entropy = 0.50015976 energy(sigma->0) = 0.50200790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9672119E+02 (-0.9643553E+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 = 864.34461488
-Hartree energ DENC = -2656.29462756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86270961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02521291
eigenvalues EBANDS = -736.88098266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.21825484 eV
energy without entropy = -96.24346774 energy(sigma->0) = -96.22665914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4210610E+01 (-0.4202071E+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 = 864.34461488
-Hartree energ DENC = -2656.29462756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86270961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02864124
eigenvalues EBANDS = -741.09502087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42886472 eV
energy without entropy = -100.45750596 energy(sigma->0) = -100.43841180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8118479E-01 (-0.8115774E-01)
number of electron 50.0000110 magnetization
augmentation part 2.6928343 magnetization
Broyden mixing:
rms(total) = 0.22513E+01 rms(broyden)= 0.22502E+01
rms(prec ) = 0.27648E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2656.29462756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86270961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02861141
eigenvalues EBANDS = -741.17617583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51004950 eV
energy without entropy = -100.53866092 energy(sigma->0) = -100.51958664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8800778E+01 (-0.3144498E+01)
number of electron 50.0000090 magnetization
augmentation part 2.1306844 magnetization
Broyden mixing:
rms(total) = 0.11816E+01 rms(broyden)= 0.11812E+01
rms(prec ) = 0.13197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
1.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2761.14488207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67772991
PAW double counting = 3137.73334295 -3076.18932039
entropy T*S EENTRO = 0.02631863
eigenvalues EBANDS = -632.79222661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70927151 eV
energy without entropy = -91.73559014 energy(sigma->0) = -91.71804439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8705674E+00 (-0.1830170E+00)
number of electron 50.0000089 magnetization
augmentation part 2.0437959 magnetization
Broyden mixing:
rms(total) = 0.48625E+00 rms(broyden)= 0.48615E+00
rms(prec ) = 0.59759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1216 1.3990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2788.34900314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82522227
PAW double counting = 4809.16304614 -4747.75618446
entropy T*S EENTRO = 0.02541468
eigenvalues EBANDS = -606.72696570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83870413 eV
energy without entropy = -90.86411881 energy(sigma->0) = -90.84717569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4150646E+00 (-0.5452275E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0631484 magnetization
Broyden mixing:
rms(total) = 0.17923E+00 rms(broyden)= 0.17920E+00
rms(prec ) = 0.24494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
2.1378 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2804.14638964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10100762
PAW double counting = 5538.36268961 -5476.96921652
entropy T*S EENTRO = 0.02506433
eigenvalues EBANDS = -591.77656102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42363955 eV
energy without entropy = -90.44870388 energy(sigma->0) = -90.43199433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9215103E-01 (-0.1709894E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0720924 magnetization
Broyden mixing:
rms(total) = 0.55342E-01 rms(broyden)= 0.55288E-01
rms(prec ) = 0.10517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
2.2492 1.1405 1.1405 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2819.04165943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06274303
PAW double counting = 5870.19024463 -5808.84902073
entropy T*S EENTRO = 0.02612973
eigenvalues EBANDS = -577.69969183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33148852 eV
energy without entropy = -90.35761825 energy(sigma->0) = -90.34019843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1237112E-01 (-0.3578292E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0633717 magnetization
Broyden mixing:
rms(total) = 0.34403E-01 rms(broyden)= 0.34392E-01
rms(prec ) = 0.69642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
2.1481 1.8482 1.0555 1.0555 0.7909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2825.43609727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35878757
PAW double counting = 5908.21172698 -5846.89016944
entropy T*S EENTRO = 0.02509588
eigenvalues EBANDS = -571.56822719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31911740 eV
energy without entropy = -90.34421328 energy(sigma->0) = -90.32748269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1748837E-02 (-0.1010520E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0592660 magnetization
Broyden mixing:
rms(total) = 0.19898E-01 rms(broyden)= 0.19891E-01
rms(prec ) = 0.44788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
2.3891 2.3891 1.1081 1.1081 0.8712 0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2829.91586686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48119225
PAW double counting = 5880.20537286 -5818.86494714
entropy T*S EENTRO = 0.02489911
eigenvalues EBANDS = -567.23128254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32086624 eV
energy without entropy = -90.34576535 energy(sigma->0) = -90.32916594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3422000E-02 (-0.3790285E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0619253 magnetization
Broyden mixing:
rms(total) = 0.11175E-01 rms(broyden)= 0.11163E-01
rms(prec ) = 0.26413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
2.5343 2.5343 1.1629 1.1629 1.0366 0.8388 0.8388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2832.82216789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53808684
PAW double counting = 5843.59771948 -5782.23295995
entropy T*S EENTRO = 0.02523208
eigenvalues EBANDS = -564.40996487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32428824 eV
energy without entropy = -90.34952032 energy(sigma->0) = -90.33269893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3361028E-02 (-0.1102975E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0626353 magnetization
Broyden mixing:
rms(total) = 0.10058E-01 rms(broyden)= 0.10051E-01
rms(prec ) = 0.19460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
3.2293 2.4210 1.6781 1.1526 1.1526 1.0255 0.7905 0.7905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2834.35379780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56081757
PAW double counting = 5831.83492069 -5770.46142595
entropy T*S EENTRO = 0.02493335
eigenvalues EBANDS = -562.91286319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32764926 eV
energy without entropy = -90.35258261 energy(sigma->0) = -90.33596038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3564798E-02 (-0.1997665E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0607687 magnetization
Broyden mixing:
rms(total) = 0.65174E-02 rms(broyden)= 0.65013E-02
rms(prec ) = 0.11823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
3.9219 2.4795 2.0586 1.1072 1.1072 0.9411 0.9411 0.7372 0.7372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2836.13321812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59747774
PAW double counting = 5838.48052536 -5777.10730862
entropy T*S EENTRO = 0.02523052
eigenvalues EBANDS = -561.17368701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33121406 eV
energy without entropy = -90.35644458 energy(sigma->0) = -90.33962423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1525445E-02 (-0.3077505E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0608967 magnetization
Broyden mixing:
rms(total) = 0.40478E-02 rms(broyden)= 0.40446E-02
rms(prec ) = 0.74930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
4.6377 2.4381 2.4381 1.1101 1.1101 1.2111 1.2111 0.9896 0.7447 0.7447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2836.33122935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58892651
PAW double counting = 5835.61814309 -5774.24202666
entropy T*S EENTRO = 0.02506415
eigenvalues EBANDS = -560.97138333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33273951 eV
energy without entropy = -90.35780366 energy(sigma->0) = -90.34109422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 702
total energy-change (2. order) :-0.2674122E-02 (-0.9894155E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0618406 magnetization
Broyden mixing:
rms(total) = 0.40277E-02 rms(broyden)= 0.40244E-02
rms(prec ) = 0.58735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
5.6231 2.6728 2.1713 1.7527 1.1182 1.1182 0.9975 0.9975 0.9511 0.7418
0.7418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2836.60204029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58479347
PAW double counting = 5836.47488557 -5775.09883880
entropy T*S EENTRO = 0.02510134
eigenvalues EBANDS = -560.69908099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33541363 eV
energy without entropy = -90.36051497 energy(sigma->0) = -90.34378074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6847925E-03 (-0.1542241E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0614663 magnetization
Broyden mixing:
rms(total) = 0.22170E-02 rms(broyden)= 0.22153E-02
rms(prec ) = 0.34492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
5.9467 2.8691 2.2878 1.7885 1.1609 1.1609 1.0110 1.0110 0.9968 0.9118
0.7398 0.7398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2836.58003633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57991123
PAW double counting = 5835.97247516 -5774.59693351
entropy T*S EENTRO = 0.02503483
eigenvalues EBANDS = -560.71631587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33609842 eV
energy without entropy = -90.36113325 energy(sigma->0) = -90.34444336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.6207586E-03 (-0.1580690E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0615347 magnetization
Broyden mixing:
rms(total) = 0.10379E-02 rms(broyden)= 0.10358E-02
rms(prec ) = 0.17261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7665
6.4548 2.9416 2.6020 1.8068 1.4528 1.1617 1.1617 1.0164 1.0164 0.9367
0.9367 0.7382 0.7382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2836.60253781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57842781
PAW double counting = 5836.86849307 -5775.49270503
entropy T*S EENTRO = 0.02505242
eigenvalues EBANDS = -560.69321571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33671918 eV
energy without entropy = -90.36177160 energy(sigma->0) = -90.34506999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4274272E-03 (-0.5140111E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0613704 magnetization
Broyden mixing:
rms(total) = 0.95034E-03 rms(broyden)= 0.94964E-03
rms(prec ) = 0.13127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
7.0065 3.7176 2.5357 2.2135 1.4916 1.0021 1.0021 1.1172 1.1172 0.9680
0.9539 0.9539 0.7367 0.7367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2836.64239117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58033002
PAW double counting = 5837.83329532 -5776.45838050
entropy T*S EENTRO = 0.02506338
eigenvalues EBANDS = -560.65482973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33714661 eV
energy without entropy = -90.36220999 energy(sigma->0) = -90.34550107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.1065148E-03 (-0.7188688E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0613766 magnetization
Broyden mixing:
rms(total) = 0.60541E-03 rms(broyden)= 0.60538E-03
rms(prec ) = 0.82739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8891
7.3556 4.0511 2.4763 2.3292 1.6625 1.6625 1.0380 1.0380 1.1546 1.1546
1.0845 0.9258 0.9258 0.7388 0.7388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2836.61453561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57849591
PAW double counting = 5837.24893370 -5775.87376630
entropy T*S EENTRO = 0.02506113
eigenvalues EBANDS = -560.68120802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33725312 eV
energy without entropy = -90.36231425 energy(sigma->0) = -90.34560683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 478
total energy-change (2. order) :-0.9433193E-04 (-0.2934788E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0615191 magnetization
Broyden mixing:
rms(total) = 0.52116E-03 rms(broyden)= 0.52043E-03
rms(prec ) = 0.67999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8360
7.5117 4.2485 2.5153 2.5153 1.5098 1.5098 1.0452 1.0452 1.1233 1.1233
1.0068 1.0068 0.9637 0.7380 0.7380 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2836.59216765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57761017
PAW double counting = 5836.74246799 -5775.36700162
entropy T*S EENTRO = 0.02506258
eigenvalues EBANDS = -560.70308499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33734745 eV
energy without entropy = -90.36241003 energy(sigma->0) = -90.34570165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8213953E-05 (-0.2979807E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0615191 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.34461488
-Hartree energ DENC = -2836.60138888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57817034
PAW double counting = 5836.88900015 -5775.51372631
entropy T*S EENTRO = 0.02505886
eigenvalues EBANDS = -560.69423591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33735567 eV
energy without entropy = -90.36241453 energy(sigma->0) = -90.34570862
--------------------------------------------------------------------------------------------------------
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 -79.7020 2 -79.6303 3 -79.5967 4 -79.5392 5 -93.0220
6 -93.0388 7 -92.9442 8 -92.6788 9 -39.6165 10 -39.5207
11 -39.6056 12 -39.5791 13 -39.4830 14 -39.4452 15 -39.6317
16 -39.6407 17 -39.6399 18 -43.9846
E-fermi : -5.6735 XC(G=0): -2.6735 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1902 2.00000
2 -23.9746 2.00000
3 -23.6090 2.00000
4 -23.3265 2.00000
5 -14.1822 2.00000
6 -13.4691 2.00000
7 -12.5388 2.00000
8 -11.5210 2.00000
9 -10.4365 2.00000
10 -9.8515 2.00000
11 -9.4490 2.00000
12 -9.2938 2.00000
13 -8.8116 2.00000
14 -8.5588 2.00000
15 -8.4976 2.00000
16 -8.0620 2.00000
17 -7.8738 2.00000
18 -7.3729 2.00000
19 -7.2099 2.00000
20 -7.0830 2.00000
21 -6.7339 2.00000
22 -6.4070 2.00000
23 -6.1866 2.00172
24 -5.8743 2.05117
25 -5.8208 1.94418
26 -0.0918 0.00000
27 0.1469 0.00000
28 0.4800 0.00000
29 0.6708 0.00000
30 0.9914 0.00000
31 1.2043 0.00000
32 1.3916 0.00000
33 1.5082 0.00000
34 1.6224 0.00000
35 1.6987 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1906 2.00000
2 -23.9751 2.00000
3 -23.6095 2.00000
4 -23.3269 2.00000
5 -14.1824 2.00000
6 -13.4697 2.00000
7 -12.5389 2.00000
8 -11.5220 2.00000
9 -10.4349 2.00000
10 -9.8524 2.00000
11 -9.4484 2.00000
12 -9.2975 2.00000
13 -8.8118 2.00000
14 -8.5561 2.00000
15 -8.4985 2.00000
16 -8.0635 2.00000
17 -7.8748 2.00000
18 -7.3729 2.00000
19 -7.2097 2.00000
20 -7.0841 2.00000
21 -6.7366 2.00000
22 -6.4092 2.00000
23 -6.1867 2.00171
24 -5.8728 2.04955
25 -5.8257 1.95880
26 0.1075 0.00000
27 0.2082 0.00000
28 0.4407 0.00000
29 0.5896 0.00000
30 0.9676 0.00000
31 1.0327 0.00000
32 1.4011 0.00000
33 1.4529 0.00000
34 1.5971 0.00000
35 1.6104 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1907 2.00000
2 -23.9751 2.00000
3 -23.6094 2.00000
4 -23.3272 2.00000
5 -14.1820 2.00000
6 -13.4697 2.00000
7 -12.5403 2.00000
8 -11.5215 2.00000
9 -10.4319 2.00000
10 -9.8539 2.00000
11 -9.4553 2.00000
12 -9.2939 2.00000
13 -8.8102 2.00000
14 -8.5550 2.00000
15 -8.4973 2.00000
16 -8.0640 2.00000
17 -7.8781 2.00000
18 -7.3728 2.00000
19 -7.2122 2.00000
20 -7.0819 2.00000
21 -6.7351 2.00000
22 -6.4071 2.00000
23 -6.1893 2.00161
24 -5.8746 2.05142
25 -5.8183 1.93615
26 -0.0247 0.00000
27 0.2341 0.00000
28 0.5284 0.00000
29 0.6990 0.00000
30 0.8268 0.00000
31 1.0270 0.00000
32 1.2021 0.00000
33 1.5332 0.00000
34 1.6450 0.00000
35 1.7789 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1907 2.00000
2 -23.9751 2.00000
3 -23.6094 2.00000
4 -23.3269 2.00000
5 -14.1824 2.00000
6 -13.4695 2.00000
7 -12.5391 2.00000
8 -11.5216 2.00000
9 -10.4365 2.00000
10 -9.8520 2.00000
11 -9.4493 2.00000
12 -9.2944 2.00000
13 -8.8119 2.00000
14 -8.5592 2.00000
15 -8.4982 2.00000
16 -8.0629 2.00000
17 -7.8744 2.00000
18 -7.3735 2.00000
19 -7.2101 2.00000
20 -7.0839 2.00000
21 -6.7344 2.00000
22 -6.4077 2.00000
23 -6.1877 2.00167
24 -5.8743 2.05111
25 -5.8224 1.94910
26 -0.0434 0.00000
27 0.1753 0.00000
28 0.5867 0.00000
29 0.6892 0.00000
30 0.7283 0.00000
31 1.2241 0.00000
32 1.3657 0.00000
33 1.4645 0.00000
34 1.6508 0.00000
35 1.6684 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1907 2.00000
2 -23.9749 2.00000
3 -23.6095 2.00000
4 -23.3271 2.00000
5 -14.1820 2.00000
6 -13.4698 2.00000
7 -12.5400 2.00000
8 -11.5221 2.00000
9 -10.4300 2.00000
10 -9.8543 2.00000
11 -9.4544 2.00000
12 -9.2972 2.00000
13 -8.8100 2.00000
14 -8.5520 2.00000
15 -8.4974 2.00000
16 -8.0652 2.00000
17 -7.8784 2.00000
18 -7.3718 2.00000
19 -7.2116 2.00000
20 -7.0822 2.00000
21 -6.7368 2.00000
22 -6.4085 2.00000
23 -6.1888 2.00163
24 -5.8722 2.04894
25 -5.8223 1.94883
26 0.1696 0.00000
27 0.2791 0.00000
28 0.5335 0.00000
29 0.6033 0.00000
30 0.8501 0.00000
31 0.9993 0.00000
32 1.2400 0.00000
33 1.3672 0.00000
34 1.4868 0.00000
35 1.6616 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1905 2.00000
2 -23.9750 2.00000
3 -23.6095 2.00000
4 -23.3270 2.00000
5 -14.1820 2.00000
6 -13.4695 2.00000
7 -12.5403 2.00000
8 -11.5216 2.00000
9 -10.4316 2.00000
10 -9.8542 2.00000
11 -9.4551 2.00000
12 -9.2940 2.00000
13 -8.8100 2.00000
14 -8.5549 2.00000
15 -8.4974 2.00000
16 -8.0642 2.00000
17 -7.8780 2.00000
18 -7.3726 2.00000
19 -7.2116 2.00000
20 -7.0821 2.00000
21 -6.7350 2.00000
22 -6.4069 2.00000
23 -6.1900 2.00159
24 -5.8737 2.05049
25 -5.8191 1.93872
26 -0.0069 0.00000
27 0.3021 0.00000
28 0.5310 0.00000
29 0.7020 0.00000
30 0.8649 0.00000
31 0.9575 0.00000
32 1.3133 0.00000
33 1.4123 0.00000
34 1.5671 0.00000
35 1.6327 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1905 2.00000
2 -23.9752 2.00000
3 -23.6096 2.00000
4 -23.3269 2.00000
5 -14.1824 2.00000
6 -13.4696 2.00000
7 -12.5389 2.00000
8 -11.5221 2.00000
9 -10.4346 2.00000
10 -9.8527 2.00000
11 -9.4485 2.00000
12 -9.2976 2.00000
13 -8.8116 2.00000
14 -8.5561 2.00000
15 -8.4985 2.00000
16 -8.0639 2.00000
17 -7.8746 2.00000
18 -7.3726 2.00000
19 -7.2091 2.00000
20 -7.0842 2.00000
21 -6.7364 2.00000
22 -6.4090 2.00000
23 -6.1873 2.00169
24 -5.8716 2.04829
25 -5.8268 1.96211
26 0.1012 0.00000
27 0.2386 0.00000
28 0.5700 0.00000
29 0.6805 0.00000
30 0.8946 0.00000
31 1.0050 0.00000
32 1.2398 0.00000
33 1.3479 0.00000
34 1.5764 0.00000
35 1.6523 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1902 2.00000
2 -23.9746 2.00000
3 -23.6091 2.00000
4 -23.3266 2.00000
5 -14.1819 2.00000
6 -13.4695 2.00000
7 -12.5398 2.00000
8 -11.5216 2.00000
9 -10.4296 2.00000
10 -9.8544 2.00000
11 -9.4541 2.00000
12 -9.2970 2.00000
13 -8.8093 2.00000
14 -8.5516 2.00000
15 -8.4972 2.00000
16 -8.0651 2.00000
17 -7.8780 2.00000
18 -7.3710 2.00000
19 -7.2103 2.00000
20 -7.0817 2.00000
21 -6.7361 2.00000
22 -6.4078 2.00000
23 -6.1890 2.00163
24 -5.8706 2.04712
25 -5.8230 1.95075
26 0.1526 0.00000
27 0.3336 0.00000
28 0.5982 0.00000
29 0.6169 0.00000
30 0.9240 0.00000
31 1.0640 0.00000
32 1.1033 0.00000
33 1.3208 0.00000
34 1.5120 0.00000
35 1.6443 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.026 -0.016 0.004 0.033 0.020 -0.006
-16.767 20.575 0.033 0.020 -0.006 -0.042 -0.025 0.007
-0.026 0.033 -10.251 0.021 -0.055 12.663 -0.028 0.073
-0.016 0.020 0.021 -10.244 0.058 -0.028 12.652 -0.078
0.004 -0.006 -0.055 0.058 -10.349 0.073 -0.078 12.793
0.033 -0.042 12.663 -0.028 0.073 -15.561 0.037 -0.099
0.020 -0.025 -0.028 12.652 -0.078 0.037 -15.546 0.104
-0.006 0.007 0.073 -0.078 12.793 -0.099 0.104 -15.736
total augmentation occupancy for first ion, spin component: 1
3.040 0.589 0.093 0.055 -0.016 0.037 0.022 -0.006
0.589 0.142 0.085 0.051 -0.014 0.016 0.010 -0.003
0.093 0.085 2.286 -0.045 0.115 0.288 -0.028 0.075
0.055 0.051 -0.045 2.288 -0.116 -0.028 0.281 -0.079
-0.016 -0.014 0.115 -0.116 2.495 0.075 -0.079 0.422
0.037 0.016 0.288 -0.028 0.075 0.041 -0.008 0.022
0.022 0.010 -0.028 0.281 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.422 0.022 -0.022 0.080
------------------------ 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 348.32116 951.47304 -435.45161 -63.71935 -143.23429 -508.40060
Hartree 1086.38890 1347.41129 402.82525 -33.66760 -95.55907 -365.21255
E(xc) -204.57744 -203.53557 -204.70716 -0.13919 -0.12382 -0.28431
Local -2024.49872 -2839.09138 -562.57813 87.51485 233.34421 862.67168
n-local 15.79772 15.62614 16.49111 -0.30377 -0.08316 0.13195
augment 8.09664 5.99043 8.19473 0.64509 0.24859 0.36273
Kinetic 760.71596 712.33845 765.21082 9.69114 5.50645 10.66901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2227145 -2.2545558 -2.4819346 0.0211670 0.0989246 -0.0620783
in kB -3.5611828 -3.6121982 -3.9764993 0.0339133 0.1584947 -0.0994604
external PRESSURE = -3.7166268 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
-----------------------------------------------------------------------------------------------
-.467E+02 0.152E+03 0.577E+02 0.486E+02 -.162E+03 -.641E+02 -.180E+01 0.107E+02 0.636E+01 -.412E-04 -.164E-02 0.170E-03
-.464E+02 -.674E+02 0.534E+02 0.340E+02 0.671E+02 -.513E+02 0.123E+02 0.211E+00 -.202E+01 0.916E-03 0.327E-04 0.953E-04
0.665E+02 0.797E+02 -.153E+03 -.677E+02 -.866E+02 0.167E+03 0.113E+01 0.718E+01 -.138E+02 -.432E-03 -.633E-03 0.124E-02
0.814E+02 -.105E+03 0.988E+02 -.673E+02 0.820E+02 -.125E+03 -.141E+02 0.227E+02 0.261E+02 -.507E-03 0.624E-03 0.196E-02
0.770E+02 0.156E+03 0.688E+01 -.795E+02 -.159E+03 -.734E+01 0.226E+01 0.260E+01 0.384E+00 0.255E-04 0.467E-03 0.875E-03
-.151E+03 0.697E+02 0.411E+02 0.155E+03 -.710E+02 -.415E+02 -.386E+01 0.139E+01 0.490E+00 0.318E-03 -.261E-02 0.381E-03
0.552E+02 -.740E+02 -.154E+03 -.559E+02 0.764E+02 0.157E+03 0.697E+00 -.246E+01 -.251E+01 0.253E-03 -.161E-02 0.102E-02
-.455E+02 -.142E+03 0.463E+02 0.461E+02 0.145E+03 -.470E+02 -.609E+00 -.331E+01 0.640E+00 0.304E-03 0.245E-02 -.289E-03
0.171E+01 0.448E+02 -.253E+02 -.131E+01 -.475E+02 0.271E+02 -.358E+00 0.264E+01 -.177E+01 0.145E-04 -.510E-04 0.763E-04
0.377E+02 0.220E+02 0.325E+02 -.400E+02 -.224E+02 -.348E+02 0.226E+01 0.317E+00 0.220E+01 0.198E-04 -.439E-04 0.545E-04
-.262E+02 0.221E+02 0.423E+02 0.273E+02 -.233E+02 -.452E+02 -.106E+01 0.115E+01 0.281E+01 0.891E-04 -.294E-03 -.675E-04
-.415E+02 0.118E+02 -.276E+02 0.438E+02 -.121E+02 0.300E+02 -.218E+01 0.326E+00 -.231E+01 0.127E-03 -.173E-03 0.918E-04
0.389E+02 -.589E+01 -.338E+02 -.416E+02 0.586E+01 0.353E+02 0.269E+01 0.413E-01 -.160E+01 0.368E-04 -.103E-03 0.248E-04
-.215E+02 -.259E+02 -.396E+02 0.238E+02 0.273E+02 0.413E+02 -.226E+01 -.138E+01 -.170E+01 -.440E-04 -.881E-05 0.381E-04
0.168E+02 -.337E+02 -.565E+00 -.194E+02 0.353E+02 0.147E+01 0.255E+01 -.158E+01 -.917E+00 -.330E-05 0.336E-03 0.369E-04
-.108E+02 -.174E+02 0.408E+02 0.113E+02 0.179E+02 -.439E+02 -.486E+00 -.406E+00 0.305E+01 0.511E-04 0.271E-03 -.126E-03
-.320E+02 -.244E+02 -.138E+02 0.346E+02 0.254E+02 0.154E+02 -.244E+01 -.101E+01 -.161E+01 -.295E-04 0.165E-03 -.616E-05
0.479E+02 -.939E+02 0.134E+02 -.514E+02 0.102E+03 -.142E+02 0.346E+01 -.760E+01 0.838E+00 -.311E-03 0.800E-03 0.140E-03
-----------------------------------------------------------------------------------------------
0.188E+01 -.315E+02 -.147E+02 -.711E-14 0.284E-13 -.675E-13 -.187E+01 0.315E+02 0.147E+02 0.788E-03 -.203E-02 0.572E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68205 2.62749 4.92319 0.018967 -0.041018 -0.047524
5.63336 5.06260 4.31173 -0.078239 -0.061785 0.069407
2.79629 3.48916 6.68200 -0.002501 0.291418 0.271452
2.20395 5.77296 5.51805 -0.017986 -0.111593 -0.007148
3.27167 2.30212 5.67231 -0.261562 -0.053953 -0.081534
5.99920 3.48386 4.48962 0.084535 0.072143 0.004693
2.35556 5.03861 6.99310 0.022274 -0.076660 -0.042701
5.87333 6.65824 4.02192 -0.007548 0.030917 0.008345
3.44029 1.07449 6.48819 0.044657 -0.068169 0.017985
2.21752 2.13766 4.63682 0.002825 -0.083040 -0.077003
6.48865 2.95359 3.19846 0.031902 -0.082778 -0.138236
7.01450 3.33553 5.55926 0.122751 0.005601 0.096782
1.06882 5.02778 7.75089 0.021533 0.002830 -0.053707
3.42330 5.69360 7.80036 0.022636 -0.031527 0.014974
4.66934 7.41821 4.45221 -0.042765 0.019522 -0.009260
6.10935 6.85716 2.56484 0.020252 0.054981 -0.048818
7.05193 7.14264 4.79527 0.068511 0.022742 0.004895
1.80175 6.64949 5.45237 -0.050240 0.110370 0.017400
-----------------------------------------------------------------------------------
total drift: 0.015725 0.006871 -0.013427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3373556679 eV
energy without entropy= -90.3624145301 energy(sigma->0) = -90.34570862
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.991 0.004 4.227
2 1.230 2.989 0.004 4.223
3 1.232 2.986 0.005 4.223
4 1.243 2.952 0.010 4.205
5 0.670 0.965 0.320 1.955
6 0.669 0.967 0.321 1.957
7 0.672 0.958 0.301 1.931
8 0.686 0.982 0.208 1.877
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.80 1.17 26.14
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): 159.321
User time (sec): 158.485
System time (sec): 0.836
Elapsed time (sec): 159.468
Maximum memory used (kb): 896492.
Average memory used (kb): N/A
Minor page faults: 169823
Major page faults: 0
Voluntary context switches: 2434