./iterations/neb0_image05_iter193_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 05:29:48
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 0.473 0.240 0.488- 6 1.65 5 1.65
2 0.552 0.497 0.492- 8 1.64 6 1.64
3 0.286 0.363 0.643- 5 1.63 7 1.64
4 0.200 0.594 0.523- 18 0.98 7 1.67
5 0.327 0.226 0.564- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.601 0.343 0.466- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.249 0.521 0.665- 13 1.48 14 1.50 3 1.64 4 1.67
8 0.559 0.652 0.440- 15 1.50 17 1.50 16 1.50 2 1.64
9 0.339 0.115 0.663- 5 1.49
10 0.225 0.197 0.460- 5 1.49
11 0.645 0.332 0.324- 6 1.49
12 0.709 0.311 0.564- 6 1.50
13 0.134 0.522 0.759- 7 1.48
14 0.369 0.596 0.715- 7 1.50
15 0.467 0.728 0.531- 8 1.50
16 0.515 0.668 0.297- 8 1.50
17 0.699 0.705 0.449- 8 1.50
18 0.263 0.661 0.488- 4 0.98
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)
0.472968950 0.240075290 0.487579990
0.552296570 0.497105880 0.492492490
0.285915340 0.363229870 0.642703640
0.200152020 0.593953900 0.522608250
0.326984650 0.226474860 0.563587370
0.600575570 0.342644640 0.466036610
0.248590250 0.521446900 0.665044690
0.558747870 0.652366800 0.440253190
0.339157660 0.115334700 0.662641570
0.224635190 0.197207640 0.459880720
0.645295730 0.332462470 0.324251360
0.708792380 0.311260310 0.564461430
0.134089150 0.522061820 0.758847400
0.368956590 0.595730570 0.714918320
0.466613940 0.728027250 0.530582530
0.514601000 0.667582010 0.297480970
0.698799580 0.704943330 0.449209290
0.262913570 0.660609730 0.488478330
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)
0.47296895 0.24007529 0.48757999
0.55229657 0.49710588 0.49249249
0.28591534 0.36322987 0.64270364
0.20015202 0.59395390 0.52260825
0.32698465 0.22647486 0.56358737
0.60057557 0.34264464 0.46603661
0.24859025 0.52144690 0.66504469
0.55874787 0.65236680 0.44025319
0.33915766 0.11533470 0.66264157
0.22463519 0.19720764 0.45988072
0.64529573 0.33246247 0.32425136
0.70879238 0.31126031 0.56446143
0.13408915 0.52206182 0.75884740
0.36895659 0.59573057 0.71491832
0.46661394 0.72802725 0.53058253
0.51460100 0.66758201 0.29748097
0.69879958 0.70494333 0.44920929
0.26291357 0.66060973 0.48847833
position of ions in cartesian coordinates (Angst):
4.72968950 2.40075290 4.87579990
5.52296570 4.97105880 4.92492490
2.85915340 3.63229870 6.42703640
2.00152020 5.93953900 5.22608250
3.26984650 2.26474860 5.63587370
6.00575570 3.42644640 4.66036610
2.48590250 5.21446900 6.65044690
5.58747870 6.52366800 4.40253190
3.39157660 1.15334700 6.62641570
2.24635190 1.97207640 4.59880720
6.45295730 3.32462470 3.24251360
7.08792380 3.11260310 5.64461430
1.34089150 5.22061820 7.58847400
3.68956590 5.95730570 7.14918320
4.66613940 7.28027250 5.30582530
5.14601000 6.67582010 2.97480970
6.98799580 7.04943330 4.49209290
2.62913570 6.60609730 4.88478330
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4063 (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) : 0.3682687E+03 (-0.1429572E+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 = 959.04600165
-Hartree energ DENC = -2754.47177812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95314510
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00824168
eigenvalues EBANDS = -268.97524625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.26869870 eV
energy without entropy = 368.27694038 energy(sigma->0) = 368.27144593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3650594E+03 (-0.3522393E+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 = 959.04600165
-Hartree energ DENC = -2754.47177812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95314510
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00524433
eigenvalues EBANDS = -634.04814874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20928222 eV
energy without entropy = 3.20403789 energy(sigma->0) = 3.20753411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9864816E+02 (-0.9831925E+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 = 959.04600165
-Hartree energ DENC = -2754.47177812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95314510
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01732260
eigenvalues EBANDS = -732.70839100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43888178 eV
energy without entropy = -95.45620437 energy(sigma->0) = -95.44465597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4532103E+01 (-0.4521000E+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 = 959.04600165
-Hartree energ DENC = -2754.47177812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95314510
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02255893
eigenvalues EBANDS = -737.24573047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.97098492 eV
energy without entropy = -99.99354384 energy(sigma->0) = -99.97850456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9264238E-01 (-0.9259269E-01)
number of electron 49.9999962 magnetization
augmentation part 2.6658002 magnetization
Broyden mixing:
rms(total) = 0.22102E+01 rms(broyden)= 0.22092E+01
rms(prec ) = 0.27179E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2754.47177812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95314510
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02225023
eigenvalues EBANDS = -737.33806415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.06362729 eV
energy without entropy = -100.08587752 energy(sigma->0) = -100.07104404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8510370E+01 (-0.3082038E+01)
number of electron 49.9999969 magnetization
augmentation part 2.1058777 magnetization
Broyden mixing:
rms(total) = 0.11631E+01 rms(broyden)= 0.11627E+01
rms(prec ) = 0.12946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2856.53802935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65215986
PAW double counting = 3091.88211418 -3030.27517472
entropy T*S EENTRO = 0.02268274
eigenvalues EBANDS = -631.97816291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55325735 eV
energy without entropy = -91.57594009 energy(sigma->0) = -91.56081826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7791034E+00 (-0.1839683E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0175498 magnetization
Broyden mixing:
rms(total) = 0.48194E+00 rms(broyden)= 0.48187E+00
rms(prec ) = 0.58740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
1.1437 1.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2882.39513140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69999158
PAW double counting = 4696.51735692 -4635.01620797
entropy T*S EENTRO = 0.02139281
eigenvalues EBANDS = -607.28270869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77415392 eV
energy without entropy = -90.79554672 energy(sigma->0) = -90.78128485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3702331E+00 (-0.5242724E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0411119 magnetization
Broyden mixing:
rms(total) = 0.17079E+00 rms(broyden)= 0.17077E+00
rms(prec ) = 0.23200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2106 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2897.07142869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89388060
PAW double counting = 5388.58227109 -5327.08032844
entropy T*S EENTRO = 0.01891328
eigenvalues EBANDS = -593.42838149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40392080 eV
energy without entropy = -90.42283408 energy(sigma->0) = -90.41022523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8823501E-01 (-0.1404255E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0438381 magnetization
Broyden mixing:
rms(total) = 0.43421E-01 rms(broyden)= 0.43397E-01
rms(prec ) = 0.86441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
2.3562 1.1072 1.1072 1.4638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2913.34419847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92912568
PAW double counting = 5701.60046389 -5640.15763155
entropy T*S EENTRO = 0.01848822
eigenvalues EBANDS = -578.04308642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31568579 eV
energy without entropy = -90.33417401 energy(sigma->0) = -90.32184853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.7259957E-02 (-0.4214559E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0334010 magnetization
Broyden mixing:
rms(total) = 0.30885E-01 rms(broyden)= 0.30871E-01
rms(prec ) = 0.54469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
2.2621 2.2621 0.9177 1.1191 1.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2921.86849780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27534977
PAW double counting = 5731.27138453 -5669.84029042
entropy T*S EENTRO = 0.01911714
eigenvalues EBANDS = -569.84664191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30842583 eV
energy without entropy = -90.32754297 energy(sigma->0) = -90.31479821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3296832E-02 (-0.7227565E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0355196 magnetization
Broyden mixing:
rms(total) = 0.15322E-01 rms(broyden)= 0.15319E-01
rms(prec ) = 0.34578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
2.6476 1.9774 1.0707 1.0707 1.1905 1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2923.33950510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24790788
PAW double counting = 5683.88966275 -5622.42758323
entropy T*S EENTRO = 0.01957473
eigenvalues EBANDS = -568.38293254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31172267 eV
energy without entropy = -90.33129739 energy(sigma->0) = -90.31824757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2389388E-02 (-0.5090031E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0384142 magnetization
Broyden mixing:
rms(total) = 0.10464E-01 rms(broyden)= 0.10456E-01
rms(prec ) = 0.23007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
2.6503 2.6503 0.9705 1.1493 1.1493 1.1230 1.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2925.75950712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32068143
PAW double counting = 5683.30511122 -5621.83335893
entropy T*S EENTRO = 0.01959838
eigenvalues EBANDS = -566.04778988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31411205 eV
energy without entropy = -90.33371043 energy(sigma->0) = -90.32064485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3308251E-02 (-0.1176423E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0391847 magnetization
Broyden mixing:
rms(total) = 0.88063E-02 rms(broyden)= 0.88057E-02
rms(prec ) = 0.15708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6923
3.5611 2.5384 2.0455 0.9262 1.0894 1.0894 1.1443 1.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2926.93538763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30224464
PAW double counting = 5656.99452995 -5595.51380029
entropy T*S EENTRO = 0.01992669
eigenvalues EBANDS = -564.86608652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31742031 eV
energy without entropy = -90.33734700 energy(sigma->0) = -90.32406254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3017633E-02 (-0.1527523E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0375873 magnetization
Broyden mixing:
rms(total) = 0.49419E-02 rms(broyden)= 0.49382E-02
rms(prec ) = 0.85676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
4.9338 2.6831 2.2322 0.9356 1.1078 1.1619 1.1619 1.0891 1.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2928.46263393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33913913
PAW double counting = 5671.48391213 -5610.00530124
entropy T*S EENTRO = 0.02030052
eigenvalues EBANDS = -563.37700739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32043794 eV
energy without entropy = -90.34073846 energy(sigma->0) = -90.32720478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2822548E-02 (-0.6213314E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0362390 magnetization
Broyden mixing:
rms(total) = 0.38725E-02 rms(broyden)= 0.38701E-02
rms(prec ) = 0.56754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
5.3146 2.6952 2.2601 1.4734 1.1173 1.1173 1.0894 1.0894 0.9085 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2928.96038594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34859388
PAW double counting = 5674.54707472 -5613.07141648
entropy T*S EENTRO = 0.02027763
eigenvalues EBANDS = -562.88855715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32326049 eV
energy without entropy = -90.34353812 energy(sigma->0) = -90.33001970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1359833E-02 (-0.4350116E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0374688 magnetization
Broyden mixing:
rms(total) = 0.30552E-02 rms(broyden)= 0.30530E-02
rms(prec ) = 0.43543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8675
6.1036 2.9469 2.5323 1.6680 0.9061 1.0445 1.0445 1.1216 1.1216 1.0265
1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2928.93659748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33889664
PAW double counting = 5670.76317820 -5609.28385219
entropy T*S EENTRO = 0.02026847
eigenvalues EBANDS = -562.90766680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32462032 eV
energy without entropy = -90.34488879 energy(sigma->0) = -90.33137648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7229641E-03 (-0.1753296E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0377809 magnetization
Broyden mixing:
rms(total) = 0.15522E-02 rms(broyden)= 0.15509E-02
rms(prec ) = 0.21731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
6.5270 3.0567 2.5218 2.0486 1.0366 1.0366 1.1096 1.1096 1.0122 0.9120
0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2928.98470895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33797278
PAW double counting = 5672.41887421 -5610.93934691
entropy T*S EENTRO = 0.02037624
eigenvalues EBANDS = -562.85966351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32534328 eV
energy without entropy = -90.34571952 energy(sigma->0) = -90.33213536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2497757E-03 (-0.7106195E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0377624 magnetization
Broyden mixing:
rms(total) = 0.14863E-02 rms(broyden)= 0.14857E-02
rms(prec ) = 0.19257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
7.0973 3.5682 2.5538 2.2236 1.3863 1.1251 1.1251 1.0753 1.0753 0.8958
0.8958 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2928.93481221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33430485
PAW double counting = 5671.35853273 -5609.87853449
entropy T*S EENTRO = 0.02036080
eigenvalues EBANDS = -562.90659759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32559306 eV
energy without entropy = -90.34595386 energy(sigma->0) = -90.33237999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1815301E-03 (-0.2814239E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0375152 magnetization
Broyden mixing:
rms(total) = 0.64994E-03 rms(broyden)= 0.64938E-03
rms(prec ) = 0.88504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9219
7.3351 3.9487 2.7307 2.3932 1.6332 1.0214 1.0214 0.9283 1.0553 1.0553
0.9761 0.9761 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2928.94283318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33505826
PAW double counting = 5672.40283655 -5610.92339456
entropy T*S EENTRO = 0.02031882
eigenvalues EBANDS = -562.89891333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32577459 eV
energy without entropy = -90.34609341 energy(sigma->0) = -90.33254753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8546217E-04 (-0.1419962E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0374328 magnetization
Broyden mixing:
rms(total) = 0.41286E-03 rms(broyden)= 0.41269E-03
rms(prec ) = 0.53865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9467
7.5722 4.3687 2.7535 2.4872 1.7242 1.1316 1.1316 0.9129 0.9129 1.1491
1.1491 1.1584 0.9983 0.9473 0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2928.93187613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33500305
PAW double counting = 5672.50555316 -5611.02626788
entropy T*S EENTRO = 0.02031086
eigenvalues EBANDS = -562.90973596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32586005 eV
energy without entropy = -90.34617091 energy(sigma->0) = -90.33263034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2789647E-04 (-0.8559184E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0374086 magnetization
Broyden mixing:
rms(total) = 0.39209E-03 rms(broyden)= 0.39187E-03
rms(prec ) = 0.50412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
7.6905 4.3915 2.6457 2.4711 1.7965 0.9385 0.9385 1.1259 1.1259 1.2982
1.0917 1.0917 0.9437 0.9437 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2928.92863010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33506836
PAW double counting = 5672.52221713 -5611.04317473
entropy T*S EENTRO = 0.02031935
eigenvalues EBANDS = -562.91284081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32588795 eV
energy without entropy = -90.34620730 energy(sigma->0) = -90.33266107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5263800E-05 (-0.1516253E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0374086 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.04600165
-Hartree energ DENC = -2928.93140180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33523439
PAW double counting = 5672.59536252 -5611.11641624
entropy T*S EENTRO = 0.02032570
eigenvalues EBANDS = -562.91015063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32589321 eV
energy without entropy = -90.34621891 energy(sigma->0) = -90.33266845
--------------------------------------------------------------------------------------------------------
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 -79.6665 2 -79.8299 3 -79.6115 4 -79.4641 5 -93.1084
6 -93.2132 7 -92.9105 8 -92.9482 9 -39.6306 10 -39.6474
11 -39.7230 12 -39.7212 13 -39.5142 14 -39.4936 15 -40.0270
16 -39.8363 17 -39.8121 18 -43.7255
E-fermi : -5.7459 XC(G=0): -2.6318 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1918 2.00000
2 -23.9450 2.00000
3 -23.6652 2.00000
4 -23.3161 2.00000
5 -14.0688 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.676 -16.757 -0.041 -0.025 0.007 0.052 0.032 -0.009
-16.757 20.561 0.053 0.032 -0.009 -0.066 -0.041 0.012
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-0.025 0.032 0.009 -10.237 0.047 -0.012 12.644 -0.062
0.007 -0.009 -0.050 0.047 -10.344 0.066 -0.062 12.787
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0.032 -0.041 -0.012 12.644 -0.062 0.016 -15.536 0.084
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total augmentation occupancy for first ion, spin component: 1
2.996 0.565 0.144 0.087 -0.029 0.058 0.035 -0.012
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0.144 0.136 2.280 -0.024 0.098 0.291 -0.013 0.069
0.087 0.083 -0.024 2.257 -0.089 -0.013 0.267 -0.064
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-0.012 -0.005 0.069 -0.064 0.412 0.020 -0.018 0.077
------------------------ 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 515.35069 1085.61453 -641.92129 -38.24766 -102.73351 -441.44864
Hartree 1211.68471 1482.93389 234.31141 -43.21944 -59.86348 -307.73794
E(xc) -204.04640 -203.29978 -204.39482 0.11466 -0.12168 -0.31286
Local -2310.22619 -3115.95377 -187.68251 88.70777 155.49538 736.10794
n-local 16.50358 16.20516 16.80276 0.52229 -1.29565 -0.28727
augment 7.45438 6.23559 7.97951 -0.58625 0.57286 0.57071
Kinetic 751.90720 717.99613 763.70702 -7.77980 8.40261 12.71152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8389781 -2.7351866 -3.6648765 -0.4884338 0.4565335 -0.3965507
in kB -6.1507237 -4.3822539 -5.8717821 -0.7825575 0.7314476 -0.6353446
external PRESSURE = -5.4682532 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
-----------------------------------------------------------------------------------------------
-.545E+02 0.183E+03 0.813E+02 0.575E+02 -.199E+03 -.917E+02 -.285E+01 0.171E+02 0.105E+02 0.824E-04 -.173E-02 -.762E-03
-.823E+02 -.696E+02 -.125E+02 0.719E+02 0.688E+02 0.284E+02 0.104E+02 0.732E+00 -.160E+02 0.931E-04 0.294E-03 -.351E-03
0.851E+02 0.669E+02 -.142E+03 -.866E+02 -.704E+02 0.153E+03 0.146E+01 0.341E+01 -.116E+02 -.264E-03 -.361E-03 0.114E-02
0.165E+03 -.995E+02 0.954E+02 -.200E+03 0.869E+02 -.108E+03 0.346E+02 0.127E+02 0.129E+02 -.486E-03 -.865E-04 -.336E-03
0.884E+02 0.156E+03 -.684E+01 -.905E+02 -.159E+03 0.666E+01 0.232E+01 0.259E+01 0.173E+00 0.395E-03 0.315E-03 0.336E-03
-.162E+03 0.651E+02 0.525E+02 0.165E+03 -.652E+02 -.538E+02 -.339E+01 -.167E+00 0.130E+01 -.168E-03 -.163E-02 -.250E-03
0.482E+02 -.780E+02 -.146E+03 -.484E+02 0.809E+02 0.149E+03 0.216E+00 -.271E+01 -.270E+01 -.117E-03 -.591E-03 -.191E-03
-.486E+02 -.147E+03 0.616E+02 0.491E+02 0.150E+03 -.626E+02 -.299E+00 -.241E+01 0.864E+00 -.896E-04 0.126E-02 -.476E-03
0.429E+01 0.411E+02 -.316E+02 -.407E+01 -.434E+02 0.336E+02 -.268E+00 0.234E+01 -.208E+01 0.385E-04 -.109E-03 0.160E-03
0.375E+02 0.242E+02 0.312E+02 -.397E+02 -.248E+02 -.335E+02 0.219E+01 0.609E+00 0.222E+01 0.210E-04 -.170E-04 -.454E-04
-.263E+02 0.110E+02 0.472E+02 0.272E+02 -.113E+02 -.502E+02 -.931E+00 0.207E+00 0.302E+01 0.147E-04 -.149E-03 -.147E-03
-.427E+02 0.160E+02 -.243E+02 0.449E+02 -.167E+02 0.263E+02 -.227E+01 0.640E+00 -.207E+01 0.826E-04 -.940E-04 0.771E-04
0.365E+02 -.762E+01 -.399E+02 -.390E+02 0.769E+01 0.420E+02 0.250E+01 -.933E-03 -.204E+01 -.462E-04 -.682E-04 0.749E-04
-.216E+02 -.295E+02 -.384E+02 0.239E+02 0.309E+02 0.395E+02 -.249E+01 -.153E+01 -.101E+01 0.541E-05 0.836E-04 0.931E-04
0.498E+01 -.380E+02 -.149E+02 -.673E+01 0.397E+02 0.167E+02 0.181E+01 -.155E+01 -.192E+01 -.965E-04 0.211E-03 0.373E-04
0.290E+01 -.177E+02 0.439E+02 -.381E+01 0.180E+02 -.467E+02 0.864E+00 -.332E+00 0.291E+01 -.452E-05 0.113E-03 -.482E-04
-.366E+02 -.249E+02 0.364E+01 0.393E+02 0.260E+02 -.339E+01 -.289E+01 -.108E+01 -.166E+00 -.477E-04 0.539E-04 -.747E-04
-.343E+02 -.763E+02 0.421E+02 0.392E+02 0.817E+02 -.451E+02 -.502E+01 -.558E+01 0.299E+01 -.206E-03 -.201E-03 0.148E-03
-----------------------------------------------------------------------------------------------
-.360E+02 -.250E+02 0.273E+01 -.142E-13 0.426E-13 0.142E-13 0.359E+02 0.250E+02 -.273E+01 -.792E-03 -.271E-02 -.613E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72969 2.40075 4.87580 0.198786 0.255097 0.041758
5.52297 4.97106 4.92492 -0.041447 -0.038851 0.016926
2.85915 3.63230 6.42704 0.038078 -0.081666 0.043290
2.00152 5.93954 5.22608 0.201681 0.026156 0.211632
3.26985 2.26475 5.63587 0.150712 -0.012553 -0.008032
6.00576 3.42645 4.66037 -0.158882 -0.267796 -0.021199
2.48590 5.21447 6.65045 0.059198 0.175927 -0.274713
5.58748 6.52367 4.40253 0.190523 0.284933 -0.149312
3.39158 1.15335 6.62642 -0.047391 0.091716 -0.037640
2.24635 1.97208 4.59881 -0.020698 -0.036885 -0.028720
6.45296 3.32462 3.24251 0.051168 -0.126088 0.044131
7.08792 3.11260 5.64461 -0.110970 -0.048643 -0.122697
1.34089 5.22062 7.58847 -0.045227 0.069371 0.044768
3.68957 5.95731 7.14918 -0.173180 -0.157898 0.084604
4.66614 7.28027 5.30583 0.057659 0.124222 -0.115955
5.14601 6.67582 2.97481 -0.044760 -0.101131 0.144961
6.98800 7.04943 4.49209 -0.135114 0.013442 0.082876
2.62914 6.60610 4.88478 -0.170138 -0.169354 0.043321
-----------------------------------------------------------------------------------
total drift: -0.024965 -0.016504 -0.003408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3258932117 eV
energy without entropy= -90.3462189137 energy(sigma->0) = -90.33266845
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.966 0.005 4.207
2 1.235 2.979 0.005 4.219
3 1.232 2.986 0.004 4.222
4 1.247 2.933 0.011 4.190
5 0.670 0.953 0.308 1.931
6 0.671 0.952 0.303 1.927
7 0.673 0.954 0.294 1.922
8 0.687 0.979 0.206 1.872
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.14 26.01
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.260
User time (sec): 159.412
System time (sec): 0.848
Elapsed time (sec): 160.491
Maximum memory used (kb): 899200.
Average memory used (kb): N/A
Minor page faults: 135035
Major page faults: 0
Voluntary context switches: 2959