iterations/neb0_image08_iter199_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 05:46:40
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 0.471 0.227 0.493- 5 1.64 6 1.65
2 0.591 0.457 0.415- 6 1.64 8 1.64
3 0.313 0.348 0.678- 7 1.64 5 1.65
4 0.376 0.569 0.537- 8 1.64 7 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.299 0.450- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.300 0.512 0.672- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.513 0.597 0.449- 16 1.49 17 1.50 4 1.64 2 1.64
9 0.331 0.096 0.660- 5 1.49
10 0.218 0.220 0.477- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.709 0.289 0.564- 6 1.49
13 0.157 0.551 0.661- 7 1.49
14 0.365 0.568 0.794- 7 1.49
15 0.313 0.902 0.473- 18 0.75
16 0.471 0.658 0.320- 8 1.49
17 0.603 0.686 0.528- 8 1.50
18 0.271 0.842 0.456- 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)
0.471293410 0.227020010 0.493326670
0.591349090 0.457089790 0.414679530
0.313374310 0.348479990 0.677869890
0.376468470 0.568519800 0.536564770
0.330086470 0.219539750 0.576613710
0.613058070 0.298529100 0.450288690
0.300064410 0.512301800 0.671715130
0.512501620 0.597249060 0.449131640
0.331210110 0.096252540 0.660266690
0.218439870 0.219785730 0.477392750
0.663801730 0.231270250 0.327894410
0.708652900 0.288565280 0.564024510
0.156742090 0.551448850 0.661022490
0.364766290 0.568160130 0.793634630
0.312542210 0.902389550 0.472685290
0.471250410 0.657986010 0.319771980
0.603329440 0.685937290 0.528343520
0.271155360 0.841992930 0.455831460
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)
0.47129341 0.22702001 0.49332667
0.59134909 0.45708979 0.41467953
0.31337431 0.34847999 0.67786989
0.37646847 0.56851980 0.53656477
0.33008647 0.21953975 0.57661371
0.61305807 0.29852910 0.45028869
0.30006441 0.51230180 0.67171513
0.51250162 0.59724906 0.44913164
0.33121011 0.09625254 0.66026669
0.21843987 0.21978573 0.47739275
0.66380173 0.23127025 0.32789441
0.70865290 0.28856528 0.56402451
0.15674209 0.55144885 0.66102249
0.36476629 0.56816013 0.79363463
0.31254221 0.90238955 0.47268529
0.47125041 0.65798601 0.31977198
0.60332944 0.68593729 0.52834352
0.27115536 0.84199293 0.45583146
position of ions in cartesian coordinates (Angst):
4.71293410 2.27020010 4.93326670
5.91349090 4.57089790 4.14679530
3.13374310 3.48479990 6.77869890
3.76468470 5.68519800 5.36564770
3.30086470 2.19539750 5.76613710
6.13058070 2.98529100 4.50288690
3.00064410 5.12301800 6.71715130
5.12501620 5.97249060 4.49131640
3.31210110 0.96252540 6.60266690
2.18439870 2.19785730 4.77392750
6.63801730 2.31270250 3.27894410
7.08652900 2.88565280 5.64024510
1.56742090 5.51448850 6.61022490
3.64766290 5.68160130 7.93634630
3.12542210 9.02389550 4.72685290
4.71250410 6.57986010 3.19771980
6.03329440 6.85937290 5.28343520
2.71155360 8.41992930 4.55831460
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3734147E+03 (-0.1427769E+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 = 1067.96557950
-Hartree energ DENC = -2859.98152387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02239930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00830064
eigenvalues EBANDS = -267.32490126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.41467231 eV
energy without entropy = 373.40637166 energy(sigma->0) = 373.41190543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3699355E+03 (-0.3575555E+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 = 1067.96557950
-Hartree energ DENC = -2859.98152387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02239930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00199338
eigenvalues EBANDS = -637.25411721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47914909 eV
energy without entropy = 3.47715572 energy(sigma->0) = 3.47848463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001728E+03 (-0.9986729E+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 = 1067.96557950
-Hartree energ DENC = -2859.98152387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02239930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01495282
eigenvalues EBANDS = -737.43988391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69365816 eV
energy without entropy = -96.70861098 energy(sigma->0) = -96.69864244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4542751E+01 (-0.4529956E+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 = 1067.96557950
-Hartree energ DENC = -2859.98152387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02239930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01756323
eigenvalues EBANDS = -741.98524494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23640878 eV
energy without entropy = -101.25397201 energy(sigma->0) = -101.24226319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8860290E-01 (-0.8854668E-01)
number of electron 49.9999963 magnetization
augmentation part 2.7039363 magnetization
Broyden mixing:
rms(total) = 0.22666E+01 rms(broyden)= 0.22657E+01
rms(prec ) = 0.27706E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -2859.98152387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02239930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723373
eigenvalues EBANDS = -742.07351834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32501168 eV
energy without entropy = -101.34224542 energy(sigma->0) = -101.33075626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8679539E+01 (-0.3108212E+01)
number of electron 49.9999972 magnetization
augmentation part 2.1348565 magnetization
Broyden mixing:
rms(total) = 0.11856E+01 rms(broyden)= 0.11852E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
1.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -2962.09525352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86197336
PAW double counting = 3150.23876423 -3088.63126378
entropy T*S EENTRO = 0.01968849
eigenvalues EBANDS = -636.64011224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64547275 eV
energy without entropy = -92.66516125 energy(sigma->0) = -92.65203559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8568820E+00 (-0.1737592E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0487064 magnetization
Broyden mixing:
rms(total) = 0.47868E+00 rms(broyden)= 0.47861E+00
rms(prec ) = 0.58220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.1177 1.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -2988.43774235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03526966
PAW double counting = 4852.84324089 -4791.36058079
entropy T*S EENTRO = 0.01658751
eigenvalues EBANDS = -611.48609633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78859071 eV
energy without entropy = -91.80517822 energy(sigma->0) = -91.79411988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3738307E+00 (-0.5362458E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0671916 magnetization
Broyden mixing:
rms(total) = 0.16263E+00 rms(broyden)= 0.16262E+00
rms(prec ) = 0.22139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1950 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3003.97083495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33303932
PAW double counting = 5613.81429146 -5552.34262273
entropy T*S EENTRO = 0.01446876
eigenvalues EBANDS = -596.86383253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41475997 eV
energy without entropy = -91.42922874 energy(sigma->0) = -91.41958290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8123525E-01 (-0.1325960E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0696385 magnetization
Broyden mixing:
rms(total) = 0.41903E-01 rms(broyden)= 0.41882E-01
rms(prec ) = 0.84300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
2.4389 1.0979 1.0979 1.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3019.67546695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33674296
PAW double counting = 5911.84920453 -5850.42999590
entropy T*S EENTRO = 0.01430867
eigenvalues EBANDS = -582.02904872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33352472 eV
energy without entropy = -91.34783339 energy(sigma->0) = -91.33829427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8000921E-02 (-0.4502896E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0589166 magnetization
Broyden mixing:
rms(total) = 0.30228E-01 rms(broyden)= 0.30217E-01
rms(prec ) = 0.52559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
2.5112 2.5112 0.9564 1.1699 1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3029.54558770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72652901
PAW double counting = 5923.59289269 -5862.18889526
entropy T*S EENTRO = 0.01470872
eigenvalues EBANDS = -572.52590196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32552380 eV
energy without entropy = -91.34023251 energy(sigma->0) = -91.33042670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4901147E-02 (-0.1416523E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0667337 magnetization
Broyden mixing:
rms(total) = 0.15305E-01 rms(broyden)= 0.15297E-01
rms(prec ) = 0.29774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
2.8336 1.9907 1.9907 0.9446 1.1535 1.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3030.65504718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62461777
PAW double counting = 5839.77294860 -5778.31985614
entropy T*S EENTRO = 0.01467880
eigenvalues EBANDS = -571.36849750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33042495 eV
energy without entropy = -91.34510375 energy(sigma->0) = -91.33531788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2830123E-02 (-0.2816928E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0666858 magnetization
Broyden mixing:
rms(total) = 0.10884E-01 rms(broyden)= 0.10884E-01
rms(prec ) = 0.18867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7998
3.6719 2.4859 2.1535 1.1641 1.1641 0.9369 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3033.63050895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73126829
PAW double counting = 5862.74570931 -5801.29212107
entropy T*S EENTRO = 0.01467165
eigenvalues EBANDS = -568.50300500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33325507 eV
energy without entropy = -91.34792672 energy(sigma->0) = -91.33814562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3619463E-02 (-0.2274653E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0632311 magnetization
Broyden mixing:
rms(total) = 0.50731E-02 rms(broyden)= 0.50676E-02
rms(prec ) = 0.91338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
4.1455 2.4300 2.2895 1.4391 0.9542 1.0823 1.1587 1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3035.43504131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75829115
PAW double counting = 5866.17569679 -5804.72543119
entropy T*S EENTRO = 0.01474858
eigenvalues EBANDS = -566.72586924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33687453 eV
energy without entropy = -91.35162311 energy(sigma->0) = -91.34179072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3331164E-02 (-0.8975178E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0649063 magnetization
Broyden mixing:
rms(total) = 0.32090E-02 rms(broyden)= 0.32062E-02
rms(prec ) = 0.53670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9442
5.6212 2.6986 2.3341 1.6904 1.0837 1.0837 0.9229 1.0315 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3035.64358933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74273507
PAW double counting = 5864.44698555 -5802.99367253
entropy T*S EENTRO = 0.01478590
eigenvalues EBANDS = -566.50818105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34020570 eV
energy without entropy = -91.35499160 energy(sigma->0) = -91.34513433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1141605E-02 (-0.2014485E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0640930 magnetization
Broyden mixing:
rms(total) = 0.24554E-02 rms(broyden)= 0.24546E-02
rms(prec ) = 0.38327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8837
5.8503 2.7245 2.1730 1.9235 1.1350 1.1350 0.9437 0.9437 1.0041 1.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3035.92032017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75156398
PAW double counting = 5868.27821162 -5806.82809667
entropy T*S EENTRO = 0.01478943
eigenvalues EBANDS = -566.23822620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34134730 eV
energy without entropy = -91.35613674 energy(sigma->0) = -91.34627711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9106600E-03 (-0.1607395E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0643563 magnetization
Broyden mixing:
rms(total) = 0.10925E-02 rms(broyden)= 0.10905E-02
rms(prec ) = 0.21068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9979
6.7772 3.1794 2.5480 1.9906 1.1684 1.1684 1.2164 0.9381 0.9381 1.0265
1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3035.84009343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74361622
PAW double counting = 5864.43758274 -5802.98561200
entropy T*S EENTRO = 0.01476355
eigenvalues EBANDS = -566.31324574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34225796 eV
energy without entropy = -91.35702151 energy(sigma->0) = -91.34717914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.6621331E-03 (-0.6043122E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0643834 magnetization
Broyden mixing:
rms(total) = 0.13170E-02 rms(broyden)= 0.13169E-02
rms(prec ) = 0.17483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9989
7.0197 3.4792 2.5619 2.0930 1.7897 0.9904 0.9904 1.1439 1.1439 0.9411
0.9411 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3035.85139417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74327727
PAW double counting = 5864.94187447 -5803.49011937
entropy T*S EENTRO = 0.01476590
eigenvalues EBANDS = -566.30205489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34292009 eV
energy without entropy = -91.35768600 energy(sigma->0) = -91.34784206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2166094E-03 (-0.2393419E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0644016 magnetization
Broyden mixing:
rms(total) = 0.67479E-03 rms(broyden)= 0.67454E-03
rms(prec ) = 0.89247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1173
7.4830 4.3748 2.6237 2.6237 1.8003 1.0580 1.0580 1.1656 1.1656 1.3127
0.9598 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3035.81530934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74160981
PAW double counting = 5863.79658159 -5802.34446362
entropy T*S EENTRO = 0.01477483
eigenvalues EBANDS = -566.33706066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34313670 eV
energy without entropy = -91.35791153 energy(sigma->0) = -91.34806165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1210557E-03 (-0.2715871E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0642277 magnetization
Broyden mixing:
rms(total) = 0.54836E-03 rms(broyden)= 0.54777E-03
rms(prec ) = 0.69989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0606
7.6763 4.4757 2.6199 2.5134 1.6912 1.6912 1.0729 1.0729 1.1583 1.1583
0.9775 0.9775 0.9020 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3035.81029778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74176350
PAW double counting = 5864.07618073 -5802.62438124
entropy T*S EENTRO = 0.01478189
eigenvalues EBANDS = -566.34203554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34325776 eV
energy without entropy = -91.35803964 energy(sigma->0) = -91.34818505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1212726E-04 (-0.2063879E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0642361 magnetization
Broyden mixing:
rms(total) = 0.30815E-03 rms(broyden)= 0.30813E-03
rms(prec ) = 0.39846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0596
7.7544 4.6344 2.6315 2.6315 1.9710 1.1319 1.1319 1.3741 1.3741 1.1883
1.1883 1.1176 0.9290 0.9290 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3035.81668610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74215716
PAW double counting = 5864.40357981 -5802.95179731
entropy T*S EENTRO = 0.01477680
eigenvalues EBANDS = -566.33603094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34326989 eV
energy without entropy = -91.35804668 energy(sigma->0) = -91.34819548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1762772E-04 (-0.8060307E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0642243 magnetization
Broyden mixing:
rms(total) = 0.33373E-03 rms(broyden)= 0.33326E-03
rms(prec ) = 0.42346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0279
7.8749 4.7865 2.8485 2.5648 1.8400 1.1878 1.1878 1.5217 1.2942 1.2942
1.2059 1.2059 0.9557 0.9557 0.8616 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3035.82095412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74244178
PAW double counting = 5864.35268893 -5802.90096545
entropy T*S EENTRO = 0.01477162
eigenvalues EBANDS = -566.33200097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34328751 eV
energy without entropy = -91.35805913 energy(sigma->0) = -91.34821139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1942119E-05 (-0.1193376E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0642243 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96557950
-Hartree energ DENC = -3035.81998742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74233927
PAW double counting = 5864.27357502 -5802.82186819
entropy T*S EENTRO = 0.01477513
eigenvalues EBANDS = -566.33285397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34328946 eV
energy without entropy = -91.35806459 energy(sigma->0) = -91.34821450
--------------------------------------------------------------------------------------------------------
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 -79.6965 2 -79.6898 3 -79.7172 4 -79.7224 5 -93.1615
6 -93.1405 7 -93.2003 8 -93.1577 9 -39.6920 10 -39.6343
11 -39.6780 12 -39.6328 13 -39.7258 14 -39.7379 15 -40.4473
16 -39.6606 17 -39.6434 18 -40.4468
E-fermi : -5.6992 XC(G=0): -2.6062 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 244.19085 1165.60232 -341.82963 -22.28170 -42.35631 -725.12652
Hartree 915.37173 1628.62391 491.82042 -24.38496 -33.16089 -471.70270
E(xc) -204.38302 -203.91892 -204.77963 0.10922 -0.00042 -0.60670
Local -1735.20564 -3352.63340 -741.40933 50.42251 75.68423 1173.72488
n-local 14.24297 14.04351 15.18285 -0.81866 0.20878 0.88352
augment 7.59398 7.04581 8.02473 -0.00508 -0.01013 0.76749
Kinetic 747.03916 730.94170 761.72584 -3.25472 -0.37134 22.10330
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6169155 -2.7620129 -3.7316990 -0.2133843 -0.0060840 0.0432614
in kB -5.7949401 -4.4252344 -5.9788435 -0.3418795 -0.0097477 0.0693124
external PRESSURE = -5.3996726 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.176E+03 0.633E+02 0.300E+02 -.188E+03 -.714E+02 -.148E-01 0.125E+02 0.811E+01 0.455E-04 0.664E-04 0.186E-03
-.160E+03 -.531E+02 0.135E+03 0.171E+03 0.570E+02 -.149E+03 -.109E+02 -.370E+01 0.140E+02 0.180E-03 0.232E-03 -.332E-03
0.955E+02 0.634E+02 -.193E+03 -.958E+02 -.704E+02 0.214E+03 0.348E+00 0.702E+01 -.206E+02 -.151E-03 0.293E-05 0.228E-03
0.911E+02 -.146E+03 0.270E+02 -.103E+03 0.152E+03 -.360E+02 0.121E+02 -.535E+01 0.923E+01 -.192E-03 0.259E-03 -.119E-03
0.113E+03 0.142E+03 -.852E+01 -.115E+03 -.144E+03 0.809E+01 0.248E+01 0.223E+01 0.385E+00 -.590E-03 -.103E-04 0.476E-03
-.162E+03 0.910E+02 0.370E+02 0.165E+03 -.923E+02 -.369E+02 -.337E+01 0.118E+01 -.289E-01 0.493E-03 0.839E-03 -.313E-03
0.101E+03 -.998E+02 -.132E+03 -.102E+03 0.101E+03 0.134E+03 0.152E+01 -.155E+01 -.242E+01 0.252E-03 0.181E-03 -.303E-03
-.646E+02 -.159E+03 0.667E+02 0.656E+02 0.162E+03 -.676E+02 -.913E+00 -.300E+01 0.898E+00 -.207E-03 -.471E-03 0.111E-03
0.918E+01 0.419E+02 -.284E+02 -.917E+01 -.445E+02 0.302E+02 -.284E-01 0.263E+01 -.179E+01 -.345E-04 -.583E-04 0.494E-04
0.440E+02 0.150E+02 0.292E+02 -.463E+02 -.150E+02 -.312E+02 0.234E+01 -.268E-02 0.209E+01 -.466E-04 -.132E-05 0.205E-04
-.280E+02 0.264E+02 0.399E+02 0.291E+02 -.279E+02 -.425E+02 -.109E+01 0.144E+01 0.265E+01 0.324E-04 0.611E-05 -.701E-04
-.435E+02 0.124E+02 -.296E+02 0.456E+02 -.126E+02 0.320E+02 -.203E+01 0.205E+00 -.241E+01 0.388E-04 0.453E-04 0.306E-04
0.493E+02 -.193E+02 -.973E+01 -.523E+02 0.201E+02 0.951E+01 0.306E+01 -.838E+00 0.234E+00 0.129E-04 0.747E-05 0.316E-04
-.853E+01 -.243E+02 -.482E+02 0.988E+01 0.254E+02 0.507E+02 -.138E+01 -.119E+01 -.260E+01 0.146E-04 0.334E-04 0.234E-04
-.170E+01 -.159E+02 0.175E+01 0.447E+01 0.199E+02 -.627E+00 -.277E+01 -.404E+01 -.113E+01 0.354E-04 -.228E-04 0.279E-04
0.540E+01 -.291E+02 0.456E+02 -.626E+01 0.304E+02 -.483E+02 0.891E+00 -.129E+01 0.279E+01 0.124E-04 0.595E-05 -.207E-04
-.344E+02 -.371E+02 -.169E+02 0.362E+02 0.389E+02 0.184E+02 -.189E+01 -.185E+01 -.166E+01 -.436E-04 -.293E-05 0.157E-05
0.239E+02 0.684E+01 0.120E+02 -.267E+02 -.109E+02 -.131E+02 0.279E+01 0.406E+01 0.113E+01 0.615E-04 -.312E-05 0.318E-04
-----------------------------------------------------------------------------------------------
-.110E+01 -.846E+01 -.891E+01 0.249E-13 0.112E-12 -.746E-13 0.110E+01 0.847E+01 0.892E+01 -.857E-04 0.111E-02 0.604E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71293 2.27020 4.93327 0.093947 0.011484 -0.036353
5.91349 4.57090 4.14680 -0.063946 0.124040 0.021768
3.13374 3.48480 6.77870 -0.009737 -0.038287 0.032060
3.76468 5.68520 5.36565 -0.129466 -0.014202 0.164175
3.30086 2.19540 5.76614 0.004163 -0.032012 -0.041846
6.13058 2.98529 4.50289 -0.101116 -0.093760 0.049197
3.00064 5.12302 6.71715 0.122830 0.126118 -0.228225
5.12502 5.97249 4.49132 0.051220 0.002723 0.012447
3.31210 0.96253 6.60267 -0.017186 0.084365 -0.034172
2.18440 2.19786 4.77393 0.047914 -0.031551 0.058455
6.63802 2.31270 3.27894 -0.015442 -0.013681 0.033709
7.08653 2.88565 5.64025 0.020674 -0.037997 0.003818
1.56742 5.51449 6.61022 0.052147 -0.024523 0.011962
3.64766 5.68160 7.93635 -0.023729 -0.023502 -0.013378
3.12542 9.02390 4.72685 -0.007158 -0.000598 -0.005190
4.71250 6.57986 3.19772 0.025102 0.019839 0.063252
6.03329 6.85937 5.28344 -0.051228 -0.064278 -0.087267
2.71155 8.41993 4.55831 0.001011 0.005821 -0.004413
-----------------------------------------------------------------------------------
total drift: 0.002126 0.011446 0.008897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3432894563 eV
energy without entropy= -91.3580645872 energy(sigma->0) = -91.34821450
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.217
2 1.235 2.976 0.005 4.216
3 1.238 2.968 0.005 4.212
4 1.234 2.975 0.005 4.214
5 0.671 0.952 0.305 1.928
6 0.671 0.954 0.308 1.933
7 0.673 0.952 0.301 1.926
8 0.671 0.951 0.306 1.928
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.15 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.412
User time (sec): 156.648
System time (sec): 0.764
Elapsed time (sec): 157.555
Maximum memory used (kb): 895620.
Average memory used (kb): N/A
Minor page faults: 174771
Major page faults: 0
Voluntary context switches: 3006