./iterations/neb0_image09_iter278_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 09:28:46
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 0.211 0.495- 6 1.64 5 1.64
2 0.571 0.450 0.411- 8 1.64 6 1.65
3 0.323 0.352 0.672- 5 1.64 7 1.65
4 0.374 0.583 0.540- 8 1.64 7 1.65
5 0.333 0.215 0.582- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.607 0.293 0.447- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.515 0.670- 13 1.48 14 1.48 4 1.65 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.099 0.676- 5 1.49
10 0.219 0.209 0.487- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.290 0.557- 6 1.49
13 0.156 0.546 0.660- 7 1.48
14 0.361 0.568 0.795- 7 1.48
15 0.313 0.919 0.438- 18 0.75
16 0.478 0.670 0.328- 8 1.48
17 0.615 0.669 0.533- 8 1.49
18 0.276 0.859 0.463- 15 0.75
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)
0.472829160 0.211136410 0.494927670
0.571244290 0.449705220 0.410876200
0.322603130 0.351517260 0.672184490
0.373767390 0.582558210 0.539686950
0.333400670 0.214509130 0.582121650
0.606823670 0.293281150 0.447325810
0.300405420 0.514653750 0.670498990
0.512406810 0.596913780 0.452325490
0.334055930 0.099455910 0.676019260
0.218989800 0.208658460 0.486594710
0.658252070 0.229203210 0.324032440
0.707136680 0.289938720 0.557307640
0.155594280 0.545798920 0.660184930
0.360723070 0.567877500 0.795307090
0.312970330 0.919027040 0.437702510
0.478272830 0.670105260 0.328267380
0.614975620 0.668762530 0.533053310
0.275635040 0.859415420 0.462641110
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)
0.47282916 0.21113641 0.49492767
0.57124429 0.44970522 0.41087620
0.32260313 0.35151726 0.67218449
0.37376739 0.58255821 0.53968695
0.33340067 0.21450913 0.58212165
0.60682367 0.29328115 0.44732581
0.30040542 0.51465375 0.67049899
0.51240681 0.59691378 0.45232549
0.33405593 0.09945591 0.67601926
0.21898980 0.20865846 0.48659471
0.65825207 0.22920321 0.32403244
0.70713668 0.28993872 0.55730764
0.15559428 0.54579892 0.66018493
0.36072307 0.56787750 0.79530709
0.31297033 0.91902704 0.43770251
0.47827283 0.67010526 0.32826738
0.61497562 0.66876253 0.53305331
0.27563504 0.85941542 0.46264111
position of ions in cartesian coordinates (Angst):
4.72829160 2.11136410 4.94927670
5.71244290 4.49705220 4.10876200
3.22603130 3.51517260 6.72184490
3.73767390 5.82558210 5.39686950
3.33400670 2.14509130 5.82121650
6.06823670 2.93281150 4.47325810
3.00405420 5.14653750 6.70498990
5.12406810 5.96913780 4.52325490
3.34055930 0.99455910 6.76019260
2.18989800 2.08658460 4.86594710
6.58252070 2.29203210 3.24032440
7.07136680 2.89938720 5.57307640
1.55594280 5.45798920 6.60184930
3.60723070 5.67877500 7.95307090
3.12970330 9.19027040 4.37702510
4.78272830 6.70105260 3.28267380
6.14975620 6.68762530 5.33053310
2.75635040 8.59415420 4.62641110
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
Maximum index for augmentation-charges 4059 (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) : 0.3740492E+03 (-0.1428205E+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 = 1066.26818491
-Hartree energ DENC = -2857.54750594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04972628
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02025413
eigenvalues EBANDS = -267.46626826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.04920910 eV
energy without entropy = 374.02895497 energy(sigma->0) = 374.04245772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3707507E+03 (-0.3581086E+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 = 1066.26818491
-Hartree energ DENC = -2857.54750594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04972628
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145732
eigenvalues EBANDS = -638.19821268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29846787 eV
energy without entropy = 3.29701055 energy(sigma->0) = 3.29798210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001604E+03 (-0.9983646E+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 = 1066.26818491
-Hartree energ DENC = -2857.54750594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04972628
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01406943
eigenvalues EBANDS = -738.37119766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86190499 eV
energy without entropy = -96.87597443 energy(sigma->0) = -96.86659481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4435633E+01 (-0.4425106E+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 = 1066.26818491
-Hartree energ DENC = -2857.54750594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04972628
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01717663
eigenvalues EBANDS = -742.80993743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29753757 eV
energy without entropy = -101.31471420 energy(sigma->0) = -101.30326311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8605633E-01 (-0.8601938E-01)
number of electron 50.0000112 magnetization
augmentation part 2.7031188 magnetization
Broyden mixing:
rms(total) = 0.22723E+01 rms(broyden)= 0.22714E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -2857.54750594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04972628
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01684021
eigenvalues EBANDS = -742.89565733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38359389 eV
energy without entropy = -101.40043410 energy(sigma->0) = -101.38920730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8694140E+01 (-0.3101305E+01)
number of electron 50.0000094 magnetization
augmentation part 2.1335882 magnetization
Broyden mixing:
rms(total) = 0.11912E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -2959.66480796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90435992
PAW double counting = 3157.26032466 -3095.65707803
entropy T*S EENTRO = 0.01737562
eigenvalues EBANDS = -637.45296372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68945341 eV
energy without entropy = -92.70682903 energy(sigma->0) = -92.69524528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8767370E+00 (-0.1716188E+00)
number of electron 50.0000092 magnetization
augmentation part 2.0481901 magnetization
Broyden mixing:
rms(total) = 0.47975E+00 rms(broyden)= 0.47968E+00
rms(prec ) = 0.58352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1124 1.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -2986.00168808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09274293
PAW double counting = 4873.54387733 -4812.06661081
entropy T*S EENTRO = 0.01513742
eigenvalues EBANDS = -612.29951126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81271636 eV
energy without entropy = -91.82785379 energy(sigma->0) = -91.81776217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3775751E+00 (-0.5488693E-01)
number of electron 50.0000093 magnetization
augmentation part 2.0665333 magnetization
Broyden mixing:
rms(total) = 0.16191E+00 rms(broyden)= 0.16190E+00
rms(prec ) = 0.22066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1917 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3001.68108150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40788762
PAW double counting = 5647.57533616 -5586.11184016
entropy T*S EENTRO = 0.01381231
eigenvalues EBANDS = -597.54259181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43514128 eV
energy without entropy = -91.44895359 energy(sigma->0) = -91.43974539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8056280E-01 (-0.1311250E-01)
number of electron 50.0000093 magnetization
augmentation part 2.0689530 magnetization
Broyden mixing:
rms(total) = 0.42285E-01 rms(broyden)= 0.42264E-01
rms(prec ) = 0.84987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
2.4397 1.0975 1.0975 1.6893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3017.32859936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40861218
PAW double counting = 5945.06744427 -5883.65659068
entropy T*S EENTRO = 0.01379518
eigenvalues EBANDS = -582.76257618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35457849 eV
energy without entropy = -91.36837366 energy(sigma->0) = -91.35917688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8304472E-02 (-0.4552010E-02)
number of electron 50.0000092 magnetization
augmentation part 2.0580653 magnetization
Broyden mixing:
rms(total) = 0.30464E-01 rms(broyden)= 0.30452E-01
rms(prec ) = 0.53054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6494
2.4878 2.4878 0.9481 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3027.26752235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80096611
PAW double counting = 5958.11515205 -5896.71989094
entropy T*S EENTRO = 0.01412596
eigenvalues EBANDS = -573.19244096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34627401 eV
energy without entropy = -91.36039998 energy(sigma->0) = -91.35098267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4696051E-02 (-0.1354745E-02)
number of electron 50.0000093 magnetization
augmentation part 2.0657571 magnetization
Broyden mixing:
rms(total) = 0.14497E-01 rms(broyden)= 0.14488E-01
rms(prec ) = 0.29706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6730
2.8267 1.9837 1.9837 0.9407 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3028.34329154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70067474
PAW double counting = 5877.01423088 -5815.57086091
entropy T*S EENTRO = 0.01406363
eigenvalues EBANDS = -572.06912297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35097006 eV
energy without entropy = -91.36503369 energy(sigma->0) = -91.35565794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3015961E-02 (-0.2921285E-03)
number of electron 50.0000093 magnetization
augmentation part 2.0662122 magnetization
Broyden mixing:
rms(total) = 0.11650E-01 rms(broyden)= 0.11649E-01
rms(prec ) = 0.19494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
3.7171 2.5355 2.0998 1.1596 1.1596 0.9463 1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3031.37229002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80177174
PAW double counting = 5895.15580028 -5833.70963227
entropy T*S EENTRO = 0.01405389
eigenvalues EBANDS = -569.14702575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35398603 eV
energy without entropy = -91.36803992 energy(sigma->0) = -91.35867066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3716102E-02 (-0.2328485E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0625336 magnetization
Broyden mixing:
rms(total) = 0.48403E-02 rms(broyden)= 0.48344E-02
rms(prec ) = 0.88363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
4.6377 2.5794 2.1600 1.6149 1.1467 1.1467 0.9737 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3033.19636177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83008557
PAW double counting = 5900.29729301 -5838.85526590
entropy T*S EENTRO = 0.01412010
eigenvalues EBANDS = -567.35090924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35770213 eV
energy without entropy = -91.37182223 energy(sigma->0) = -91.36240883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3274697E-02 (-0.5880311E-04)
number of electron 50.0000093 magnetization
augmentation part 2.0632847 magnetization
Broyden mixing:
rms(total) = 0.26646E-02 rms(broyden)= 0.26633E-02
rms(prec ) = 0.46796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9699
5.7411 2.7174 2.3260 1.6968 0.9308 1.0578 1.0578 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3033.55357293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82236562
PAW double counting = 5900.94619591 -5839.50264903
entropy T*S EENTRO = 0.01413005
eigenvalues EBANDS = -566.99078254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36097682 eV
energy without entropy = -91.37510687 energy(sigma->0) = -91.36568684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1445873E-02 (-0.1125057E-04)
number of electron 50.0000093 magnetization
augmentation part 2.0630261 magnetization
Broyden mixing:
rms(total) = 0.23072E-02 rms(broyden)= 0.23070E-02
rms(prec ) = 0.35119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
6.3041 2.7792 2.1983 2.1983 1.1596 1.1596 0.9583 0.9583 1.2683 1.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3033.71580390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82587045
PAW double counting = 5901.80149199 -5840.35945766
entropy T*S EENTRO = 0.01412544
eigenvalues EBANDS = -566.83198512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36242270 eV
energy without entropy = -91.37654814 energy(sigma->0) = -91.36713118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1242938E-02 (-0.2522274E-04)
number of electron 50.0000093 magnetization
augmentation part 2.0638921 magnetization
Broyden mixing:
rms(total) = 0.18251E-02 rms(broyden)= 0.18236E-02
rms(prec ) = 0.24514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0090
6.8396 3.2153 2.5463 2.0145 1.2533 1.1567 1.1567 0.9218 0.9218 1.0363
1.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3033.56835645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81380719
PAW double counting = 5895.72651960 -5834.28209471
entropy T*S EENTRO = 0.01410895
eigenvalues EBANDS = -566.97098632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36366564 eV
energy without entropy = -91.37777459 energy(sigma->0) = -91.36836862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1483520E-03 (-0.2124594E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0638384 magnetization
Broyden mixing:
rms(total) = 0.13064E-02 rms(broyden)= 0.13063E-02
rms(prec ) = 0.17208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0380
7.1385 3.4561 2.6002 2.0859 1.6305 1.2667 1.2667 1.1443 1.1443 0.9431
0.9431 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3033.60816751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81572085
PAW double counting = 5897.46320609 -5836.01943917
entropy T*S EENTRO = 0.01411686
eigenvalues EBANDS = -566.93258720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36381399 eV
energy without entropy = -91.37793084 energy(sigma->0) = -91.36851961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2435711E-03 (-0.7730126E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0635185 magnetization
Broyden mixing:
rms(total) = 0.11417E-02 rms(broyden)= 0.11406E-02
rms(prec ) = 0.14762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0380
7.3684 4.1342 2.5542 2.4775 1.8005 1.1422 1.1422 1.0589 1.0589 0.9253
0.9253 0.9530 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3033.60102317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81593913
PAW double counting = 5898.14745769 -5836.70402742
entropy T*S EENTRO = 0.01412759
eigenvalues EBANDS = -566.93986748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36405756 eV
energy without entropy = -91.37818515 energy(sigma->0) = -91.36876676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5327879E-04 (-0.1043602E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0635520 magnetization
Broyden mixing:
rms(total) = 0.54776E-03 rms(broyden)= 0.54770E-03
rms(prec ) = 0.69824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0349
7.6379 4.3418 2.6639 2.4639 1.8826 1.0458 1.0458 1.1691 1.1691 0.9503
0.9730 0.9730 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3033.57840797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81491446
PAW double counting = 5897.78973315 -5836.34612311
entropy T*S EENTRO = 0.01412154
eigenvalues EBANDS = -566.96168500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36411084 eV
energy without entropy = -91.37823238 energy(sigma->0) = -91.36881802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3490031E-04 (-0.1751463E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0634511 magnetization
Broyden mixing:
rms(total) = 0.34662E-03 rms(broyden)= 0.34585E-03
rms(prec ) = 0.45104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0098
7.7322 4.5738 2.6342 2.5676 1.8103 0.9719 0.9719 1.5107 1.1705 1.1705
1.1502 1.1502 0.9301 0.9301 0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3033.59013610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81583694
PAW double counting = 5898.36376469 -5836.92036019
entropy T*S EENTRO = 0.01411861
eigenvalues EBANDS = -566.95070580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36414574 eV
energy without entropy = -91.37826435 energy(sigma->0) = -91.36885194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1794155E-04 (-0.4174519E-06)
number of electron 50.0000093 magnetization
augmentation part 2.0634751 magnetization
Broyden mixing:
rms(total) = 0.40378E-03 rms(broyden)= 0.40373E-03
rms(prec ) = 0.51191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0400
7.9163 4.9584 2.9035 2.7410 2.0146 1.9494 0.9781 0.9781 1.1891 1.1891
1.1427 1.1427 0.9202 0.9202 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3033.58585560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81556088
PAW double counting = 5898.30574695 -5836.86230212
entropy T*S EENTRO = 0.01411808
eigenvalues EBANDS = -566.95476797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36416368 eV
energy without entropy = -91.37828176 energy(sigma->0) = -91.36886971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4303476E-05 (-0.9444442E-07)
number of electron 50.0000093 magnetization
augmentation part 2.0634751 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.26818491
-Hartree energ DENC = -3033.58538866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81553167
PAW double counting = 5898.34663745 -5836.90318235
entropy T*S EENTRO = 0.01411942
eigenvalues EBANDS = -566.95522160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36416798 eV
energy without entropy = -91.37828740 energy(sigma->0) = -91.36887445
--------------------------------------------------------------------------------------------------------
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 -79.7059 2 -79.7250 3 -79.7425 4 -79.7303 5 -93.1469
6 -93.1497 7 -93.1785 8 -93.1329 9 -39.6695 10 -39.6451
11 -39.6892 12 -39.6565 13 -39.7350 14 -39.7152 15 -40.4346
16 -39.6805 17 -39.6474 18 -40.4346
E-fermi : -5.7058 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3190 2.00000
2 -23.8009 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.041 -0.019 0.002 0.051 0.024 -0.003
-16.766 20.573 0.052 0.024 -0.003 -0.065 -0.030 0.003
-0.041 0.052 -10.250 0.011 -0.036 12.663 -0.015 0.048
-0.019 0.024 0.011 -10.255 0.064 -0.015 12.668 -0.085
0.002 -0.003 -0.036 0.064 -10.351 0.048 -0.085 12.796
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0.024 -0.030 -0.015 12.668 -0.085 0.020 -15.569 0.114
-0.003 0.003 0.048 -0.085 12.796 -0.064 0.114 -15.741
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.142 0.064 -0.008 0.058 0.026 -0.003
0.574 0.140 0.133 0.061 -0.007 0.026 0.012 -0.002
0.142 0.133 2.259 -0.027 0.071 0.276 -0.016 0.049
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-0.003 -0.002 0.049 -0.086 0.416 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 142.78553 1257.49465 -334.01407 -44.78113 -35.46510 -722.77503
Hartree 835.94779 1696.77415 500.86625 -37.40049 -23.78826 -467.50644
E(xc) -204.57006 -203.92789 -204.90019 0.05408 -0.06773 -0.64333
Local -1557.11445 -3509.81415 -758.64372 84.38163 56.70714 1165.43690
n-local 14.92585 13.63009 15.44783 -0.46782 0.15422 0.95266
augment 7.61437 6.95513 8.01361 0.01479 0.05101 0.77847
Kinetic 749.85969 728.51409 762.77126 -1.74767 2.61550 23.63045
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0182339 -2.8408693 -2.9259774 0.0533851 0.2067708 -0.1263079
in kB -4.8357459 -4.5515764 -4.6879347 0.0855324 0.3312835 -0.2023676
external PRESSURE = -4.6917523 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.184E+03 0.575E+02 0.355E+02 -.201E+03 -.652E+02 -.940E+00 0.167E+02 0.777E+01 0.397E-04 0.983E-03 0.553E-03
-.132E+03 -.430E+02 0.150E+03 0.137E+03 0.444E+02 -.166E+03 -.463E+01 -.148E+01 0.157E+02 0.330E-03 0.185E-03 -.479E-03
0.849E+02 0.538E+02 -.183E+03 -.826E+02 -.588E+02 0.202E+03 -.227E+01 0.513E+01 -.182E+02 -.778E-04 -.684E-04 0.660E-03
0.921E+02 -.159E+03 0.213E+02 -.105E+03 0.169E+03 -.300E+02 0.129E+02 -.105E+02 0.875E+01 0.200E-03 -.513E-04 0.108E-03
0.114E+03 0.138E+03 -.199E+02 -.116E+03 -.140E+03 0.199E+02 0.260E+01 0.229E+01 -.586E-01 -.131E-02 0.640E-03 0.131E-02
-.165E+03 0.800E+02 0.419E+02 0.168E+03 -.815E+02 -.419E+02 -.339E+01 0.159E+01 0.464E-01 0.103E-02 0.166E-02 -.607E-03
0.105E+03 -.907E+02 -.131E+03 -.107E+03 0.925E+02 0.134E+03 0.164E+01 -.185E+01 -.244E+01 0.112E-03 -.670E-03 0.215E-03
-.775E+02 -.153E+03 0.618E+02 0.791E+02 0.156E+03 -.625E+02 -.156E+01 -.302E+01 0.802E+00 0.358E-03 -.730E-03 -.284E-03
0.933E+01 0.402E+02 -.323E+02 -.931E+01 -.427E+02 0.344E+02 -.174E-01 0.249E+01 -.203E+01 -.925E-04 -.143E-04 0.110E-03
0.450E+02 0.155E+02 0.268E+02 -.474E+02 -.157E+02 -.288E+02 0.241E+01 0.131E+00 0.202E+01 -.103E-03 0.316E-04 0.600E-04
-.287E+02 0.249E+02 0.407E+02 0.298E+02 -.263E+02 -.434E+02 -.112E+01 0.139E+01 0.270E+01 0.831E-04 0.697E-04 -.101E-03
-.452E+02 0.100E+02 -.279E+02 0.474E+02 -.101E+02 0.302E+02 -.213E+01 0.815E-01 -.233E+01 0.712E-04 0.101E-03 0.219E-04
0.504E+02 -.168E+02 -.968E+01 -.536E+02 0.175E+02 0.945E+01 0.312E+01 -.675E+00 0.226E+00 -.185E-04 -.371E-04 0.643E-04
-.717E+01 -.233E+02 -.490E+02 0.848E+01 0.245E+02 0.517E+02 -.130E+01 -.114E+01 -.269E+01 0.972E-05 -.175E-04 0.553E-04
-.327E+00 -.132E+02 0.160E+02 0.297E+01 0.174E+02 -.178E+02 -.256E+01 -.406E+01 0.173E+01 -.205E-05 -.534E-04 0.193E-04
0.217E+01 -.312E+02 0.439E+02 -.292E+01 0.329E+02 -.466E+02 0.760E+00 -.161E+01 0.272E+01 0.487E-04 -.179E-04 -.481E-04
-.387E+02 -.333E+02 -.179E+02 0.408E+02 0.348E+02 0.197E+02 -.217E+01 -.153E+01 -.170E+01 -.757E-05 -.401E-04 -.171E-04
0.228E+02 0.915E+01 0.294E+00 -.254E+02 -.134E+02 0.147E+01 0.256E+01 0.410E+01 -.170E+01 0.314E-04 0.274E-05 0.202E-04
-----------------------------------------------------------------------------------------------
-.393E+01 -.808E+01 -.113E+02 0.462E-13 -.391E-13 0.511E-14 0.392E+01 0.808E+01 0.113E+02 0.694E-03 0.197E-02 0.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72829 2.11136 4.94928 -0.051364 0.028980 0.030316
5.71244 4.49705 4.10876 0.032463 -0.147957 -0.002482
3.22603 3.51517 6.72184 -0.002102 0.112399 0.014120
3.73767 5.82558 5.39687 -0.041280 -0.048533 0.081121
3.33401 2.14509 5.82122 -0.013041 -0.063242 -0.038654
6.06824 2.93281 4.47326 -0.022806 0.084582 -0.028193
3.00405 5.14654 6.70499 0.069203 -0.035680 -0.092094
5.12407 5.96914 4.52325 -0.004639 0.044283 0.055474
3.34056 0.99456 6.76019 -0.001590 0.008712 -0.009221
2.18990 2.08658 4.86595 0.027322 -0.013691 0.023916
6.58252 2.29203 3.24032 0.007690 -0.029928 -0.036032
7.07137 2.89939 5.57308 0.016192 0.021384 0.021949
1.55594 5.45799 6.60185 -0.031294 -0.003039 0.001009
3.60723 5.67878 7.95307 0.006485 0.021350 0.039366
3.12970 9.19027 4.37703 0.082742 0.139058 -0.073745
4.78273 6.70105 3.28267 0.011063 0.014824 -0.063794
6.14976 6.68763 5.33053 -0.002865 0.001760 0.019658
2.75635 8.59415 4.62641 -0.082179 -0.135263 0.057286
-----------------------------------------------------------------------------------
total drift: -0.017670 -0.001376 0.007425
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3641679824 eV
energy without entropy= -91.3782873996 energy(sigma->0) = -91.36887445
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.234 2.978 0.005 4.217
3 1.236 2.973 0.005 4.214
4 1.236 2.973 0.005 4.214
5 0.672 0.955 0.306 1.933
6 0.671 0.955 0.307 1.933
7 0.673 0.955 0.304 1.932
8 0.672 0.958 0.308 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.378
User time (sec): 157.534
System time (sec): 0.844
Elapsed time (sec): 158.514
Maximum memory used (kb): 892580.
Average memory used (kb): N/A
Minor page faults: 169616
Major page faults: 0
Voluntary context switches: 2756