./iterations/neb0_image09_iter281_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 09:37:16
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- 5 1.64 6 1.64
2 0.571 0.449 0.411- 6 1.64 8 1.64
3 0.323 0.352 0.672- 7 1.64 5 1.65
4 0.374 0.582 0.540- 7 1.64 8 1.64
5 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.293 0.447- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.512 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.100 0.676- 5 1.48
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 0.155 0.546 0.660- 7 1.49
14 0.361 0.568 0.795- 7 1.49
15 0.313 0.920 0.438- 18 0.76
16 0.479 0.670 0.328- 8 1.48
17 0.615 0.669 0.533- 8 1.49
18 0.275 0.859 0.463- 15 0.76
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)
0.472652150 0.210991900 0.494904660
0.571497080 0.449396570 0.411061630
0.322518710 0.351619930 0.672003860
0.373733380 0.582485730 0.539757530
0.333336060 0.214337040 0.582004340
0.606766410 0.293252790 0.447338720
0.300445690 0.514593040 0.670328730
0.512436280 0.596905970 0.452515600
0.334070310 0.099719170 0.676155800
0.218984820 0.208597370 0.486707910
0.658185090 0.229114470 0.323900250
0.707278880 0.290187860 0.557293980
0.155428960 0.545804990 0.660410820
0.360734200 0.568050690 0.795259270
0.313098550 0.919566020 0.437714960
0.478710760 0.669726730 0.327905710
0.614929780 0.669057310 0.533091560
0.275279100 0.859110300 0.462702320
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)
0.47265215 0.21099190 0.49490466
0.57149708 0.44939657 0.41106163
0.32251871 0.35161993 0.67200386
0.37373338 0.58248573 0.53975753
0.33333606 0.21433704 0.58200434
0.60676641 0.29325279 0.44733872
0.30044569 0.51459304 0.67032873
0.51243628 0.59690597 0.45251560
0.33407031 0.09971917 0.67615580
0.21898482 0.20859737 0.48670791
0.65818509 0.22911447 0.32390025
0.70727888 0.29018786 0.55729398
0.15542896 0.54580499 0.66041082
0.36073420 0.56805069 0.79525927
0.31309855 0.91956602 0.43771496
0.47871076 0.66972673 0.32790571
0.61492978 0.66905731 0.53309156
0.27527910 0.85911030 0.46270232
position of ions in cartesian coordinates (Angst):
4.72652150 2.10991900 4.94904660
5.71497080 4.49396570 4.11061630
3.22518710 3.51619930 6.72003860
3.73733380 5.82485730 5.39757530
3.33336060 2.14337040 5.82004340
6.06766410 2.93252790 4.47338720
3.00445690 5.14593040 6.70328730
5.12436280 5.96905970 4.52515600
3.34070310 0.99719170 6.76155800
2.18984820 2.08597370 4.86707910
6.58185090 2.29114470 3.23900250
7.07278880 2.90187860 5.57293980
1.55428960 5.45804990 6.60410820
3.60734200 5.68050690 7.95259270
3.13098550 9.19566020 4.37714960
4.78710760 6.69726730 3.27905710
6.14929780 6.69057310 5.33091560
2.75279100 8.59110300 4.62702320
--------------------------------------------------------------------------------------------------------
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 1350
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) : 0.3740114E+03 (-0.1428094E+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 = 1066.32043178
-Hartree energ DENC = -2857.73743989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04538555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02078767
eigenvalues EBANDS = -267.36253846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.01144463 eV
energy without entropy = 373.99065696 energy(sigma->0) = 374.00451541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3707061E+03 (-0.3580710E+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 = 1066.32043178
-Hartree energ DENC = -2857.73743989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04538555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145953
eigenvalues EBANDS = -638.04935575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30529920 eV
energy without entropy = 3.30383967 energy(sigma->0) = 3.30481269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1000436E+03 (-0.9971852E+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 = 1066.32043178
-Hartree energ DENC = -2857.73743989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04538555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01406688
eigenvalues EBANDS = -738.10556477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73830247 eV
energy without entropy = -96.75236935 energy(sigma->0) = -96.74299143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4534843E+01 (-0.4524013E+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 = 1066.32043178
-Hartree energ DENC = -2857.73743989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04538555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01718559
eigenvalues EBANDS = -742.64352666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27314565 eV
energy without entropy = -101.29033125 energy(sigma->0) = -101.27887418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8912965E-01 (-0.8909222E-01)
number of electron 50.0000112 magnetization
augmentation part 2.7026604 magnetization
Broyden mixing:
rms(total) = 0.22709E+01 rms(broyden)= 0.22700E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -2857.73743989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04538555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01686161
eigenvalues EBANDS = -742.73233233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36227530 eV
energy without entropy = -101.37913691 energy(sigma->0) = -101.36789584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8680327E+01 (-0.3099350E+01)
number of electron 50.0000094 magnetization
augmentation part 2.1334665 magnetization
Broyden mixing:
rms(total) = 0.11903E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -2959.79015650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89281874
PAW double counting = 3157.65905634 -3096.05521633
entropy T*S EENTRO = 0.01742360
eigenvalues EBANDS = -637.36145736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68194854 eV
energy without entropy = -92.69937214 energy(sigma->0) = -92.68775641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8701269E+00 (-0.1711095E+00)
number of electron 50.0000092 magnetization
augmentation part 2.0477864 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00
rms(prec ) = 0.58305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1140 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -2986.10939993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07668589
PAW double counting = 4874.43260877 -4812.95444724
entropy T*S EENTRO = 0.01522378
eigenvalues EBANDS = -612.22807586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81182162 eV
energy without entropy = -91.82704540 energy(sigma->0) = -91.81689621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3757110E+00 (-0.5465065E-01)
number of electron 50.0000093 magnetization
augmentation part 2.0664539 magnetization
Broyden mixing:
rms(total) = 0.16203E+00 rms(broyden)= 0.16202E+00
rms(prec ) = 0.22076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1919 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3001.70636336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38513399
PAW double counting = 5647.37724470 -5585.91228449
entropy T*S EENTRO = 0.01390415
eigenvalues EBANDS = -597.54932855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43611060 eV
energy without entropy = -91.45001475 energy(sigma->0) = -91.44074532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8067547E-01 (-0.1309121E-01)
number of electron 50.0000093 magnetization
augmentation part 2.0686856 magnetization
Broyden mixing:
rms(total) = 0.42116E-01 rms(broyden)= 0.42096E-01
rms(prec ) = 0.84724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
2.4373 1.0970 1.0970 1.6734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3017.38101571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38775341
PAW double counting = 5945.59886067 -5884.18729505
entropy T*S EENTRO = 0.01388066
eigenvalues EBANDS = -582.74320208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35543513 eV
energy without entropy = -91.36931579 energy(sigma->0) = -91.36006202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8253107E-02 (-0.4440164E-02)
number of electron 50.0000092 magnetization
augmentation part 2.0580226 magnetization
Broyden mixing:
rms(total) = 0.30162E-01 rms(broyden)= 0.30150E-01
rms(prec ) = 0.52820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
2.4898 2.4898 0.9479 1.1594 1.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3027.20908084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77629373
PAW double counting = 5959.64041330 -5898.24392416
entropy T*S EENTRO = 0.01418312
eigenvalues EBANDS = -573.28065015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34718203 eV
energy without entropy = -91.36136515 energy(sigma->0) = -91.35190973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4720064E-02 (-0.1297905E-02)
number of electron 50.0000093 magnetization
augmentation part 2.0654912 magnetization
Broyden mixing:
rms(total) = 0.14341E-01 rms(broyden)= 0.14332E-01
rms(prec ) = 0.29511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
2.8262 1.9860 1.9860 0.9399 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3028.38564956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68031971
PAW double counting = 5878.38983044 -5816.94602914
entropy T*S EENTRO = 0.01412298
eigenvalues EBANDS = -572.06007950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35190209 eV
energy without entropy = -91.36602507 energy(sigma->0) = -91.35660975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3063558E-02 (-0.2826039E-03)
number of electron 50.0000093 magnetization
augmentation part 2.0658735 magnetization
Broyden mixing:
rms(total) = 0.11311E-01 rms(broyden)= 0.11310E-01
rms(prec ) = 0.19172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8000
3.6803 2.5162 2.1241 1.1570 1.1570 0.9450 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3031.39472033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78097461
PAW double counting = 5896.88254869 -5835.43584863
entropy T*S EENTRO = 0.01410728
eigenvalues EBANDS = -569.15761025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35496565 eV
energy without entropy = -91.36907293 energy(sigma->0) = -91.35966808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3688779E-02 (-0.2151443E-03)
number of electron 50.0000093 magnetization
augmentation part 2.0624311 magnetization
Broyden mixing:
rms(total) = 0.46438E-02 rms(broyden)= 0.46385E-02
rms(prec ) = 0.87145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
4.6150 2.5687 2.1883 1.5874 1.1470 1.1470 0.9793 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3033.18381830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80826056
PAW double counting = 5901.60396869 -5840.16082602
entropy T*S EENTRO = 0.01415733
eigenvalues EBANDS = -567.39597967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35865443 eV
energy without entropy = -91.37281176 energy(sigma->0) = -91.36337354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3264169E-02 (-0.5644118E-04)
number of electron 50.0000093 magnetization
augmentation part 2.0632107 magnetization
Broyden mixing:
rms(total) = 0.25231E-02 rms(broyden)= 0.25217E-02
rms(prec ) = 0.45951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9658
5.7251 2.7136 2.3238 1.7410 1.0979 1.0979 0.9263 1.0331 1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3033.53454826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79996188
PAW double counting = 5901.93601933 -5840.49146436
entropy T*S EENTRO = 0.01416194
eigenvalues EBANDS = -567.04163211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36191860 eV
energy without entropy = -91.37608054 energy(sigma->0) = -91.36663924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1410310E-02 (-0.1135780E-04)
number of electron 50.0000093 magnetization
augmentation part 2.0628907 magnetization
Broyden mixing:
rms(total) = 0.22545E-02 rms(broyden)= 0.22542E-02
rms(prec ) = 0.34837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0063
6.2465 2.7698 2.1447 2.1447 1.1678 1.1678 0.9454 0.9454 1.2657 1.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3033.70618407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80364450
PAW double counting = 5903.21110266 -5841.76827110
entropy T*S EENTRO = 0.01416117
eigenvalues EBANDS = -566.87336504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36332891 eV
energy without entropy = -91.37749008 energy(sigma->0) = -91.36804930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1230747E-02 (-0.2298445E-04)
number of electron 50.0000093 magnetization
augmentation part 2.0635770 magnetization
Broyden mixing:
rms(total) = 0.16222E-02 rms(broyden)= 0.16207E-02
rms(prec ) = 0.22739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
6.8766 3.2363 2.5359 2.0191 1.2740 1.1563 1.1563 0.9386 0.9386 1.0142
1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3033.58451040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79290466
PAW double counting = 5897.81536472 -5836.37035653
entropy T*S EENTRO = 0.01414720
eigenvalues EBANDS = -566.98769227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36455965 eV
energy without entropy = -91.37870686 energy(sigma->0) = -91.36927539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1842438E-03 (-0.2125238E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0635504 magnetization
Broyden mixing:
rms(total) = 0.11893E-02 rms(broyden)= 0.11892E-02
rms(prec ) = 0.15927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0283
7.1113 3.4076 2.5659 2.0823 1.6001 1.2666 1.2666 1.1482 1.1482 0.9505
0.9505 0.8420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3033.61576952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79428902
PAW double counting = 5899.24460769 -5837.80012926
entropy T*S EENTRO = 0.01415178
eigenvalues EBANDS = -566.95747658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36474390 eV
energy without entropy = -91.37889568 energy(sigma->0) = -91.36946116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2363676E-03 (-0.8259065E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0634090 magnetization
Broyden mixing:
rms(total) = 0.12865E-02 rms(broyden)= 0.12855E-02
rms(prec ) = 0.16594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0463
7.3505 4.1393 2.5064 2.5064 1.8397 1.1440 1.1440 1.0630 1.0630 0.9364
0.9364 0.9861 0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3033.59230418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79359803
PAW double counting = 5899.26817901 -5837.82368911
entropy T*S EENTRO = 0.01415952
eigenvalues EBANDS = -566.98050651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36498026 eV
energy without entropy = -91.37913979 energy(sigma->0) = -91.36970010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.6013124E-04 (-0.1532362E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0633779 magnetization
Broyden mixing:
rms(total) = 0.47782E-03 rms(broyden)= 0.47767E-03
rms(prec ) = 0.61428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0170
7.5810 4.3494 2.5949 2.5342 1.8774 1.0112 1.0112 1.1633 1.1633 1.0979
1.0979 0.9137 0.9137 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3033.57873284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79309702
PAW double counting = 5899.13360438 -5837.68907607
entropy T*S EENTRO = 0.01415451
eigenvalues EBANDS = -566.99367037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36504039 eV
energy without entropy = -91.37919491 energy(sigma->0) = -91.36975856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2921454E-04 (-0.1358134E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0633058 magnetization
Broyden mixing:
rms(total) = 0.22555E-03 rms(broyden)= 0.22470E-03
rms(prec ) = 0.30891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0072
7.7465 4.5840 2.7321 2.5035 1.8879 0.9665 0.9665 1.1635 1.1635 1.2366
1.2366 1.2218 0.9418 0.9418 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3033.58677097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79367537
PAW double counting = 5899.54988621 -5838.10548263
entropy T*S EENTRO = 0.01415378
eigenvalues EBANDS = -566.98611434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36506961 eV
energy without entropy = -91.37922339 energy(sigma->0) = -91.36978754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2131193E-04 (-0.4368080E-06)
number of electron 50.0000093 magnetization
augmentation part 2.0632844 magnetization
Broyden mixing:
rms(total) = 0.34703E-03 rms(broyden)= 0.34694E-03
rms(prec ) = 0.44520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0368
7.9261 4.9263 2.9647 2.6559 2.0509 1.9587 0.9728 0.9728 1.1711 1.1711
1.1256 1.1256 0.9222 0.9222 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3033.59102209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79397222
PAW double counting = 5899.74197400 -5838.29763900
entropy T*S EENTRO = 0.01415324
eigenvalues EBANDS = -566.98211226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36509092 eV
energy without entropy = -91.37924416 energy(sigma->0) = -91.36980867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.5260473E-05 (-0.1001487E-06)
number of electron 50.0000093 magnetization
augmentation part 2.0632844 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32043178
-Hartree energ DENC = -3033.58961603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79389149
PAW double counting = 5899.78204999 -5838.33771613
entropy T*S EENTRO = 0.01415398
eigenvalues EBANDS = -566.98344246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36509618 eV
energy without entropy = -91.37925017 energy(sigma->0) = -91.36981418
--------------------------------------------------------------------------------------------------------
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 -79.7067 2 -79.7282 3 -79.7353 4 -79.7477 5 -93.1448
6 -93.1448 7 -93.1700 8 -93.1544 9 -39.6801 10 -39.6585
11 -39.6759 12 -39.6444 13 -39.7142 14 -39.6935 15 -40.3816
16 -39.6820 17 -39.6660 18 -40.3818
E-fermi : -5.7062 XC(G=0): -2.6035 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3243 2.00000
2 -23.8046 2.00000
3 -23.7988 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 -0.031 0.004
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-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 12.797
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0.024 -0.031 -0.015 12.668 -0.085 0.020 -15.569 0.114
-0.003 0.004 0.048 -0.085 12.797 -0.064 0.114 -15.742
total augmentation occupancy for first ion, spin component: 1
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0.142 0.132 2.259 -0.027 0.070 0.276 -0.016 0.049
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-0.004 -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 143.79369 1258.15052 -335.62587 -43.79025 -35.47102 -722.85923
Hartree 836.87735 1696.89850 499.80709 -36.90756 -23.38497 -467.49038
E(xc) -204.54324 -203.90123 -204.87564 0.05406 -0.06256 -0.64147
Local -1559.04354 -3510.64282 -756.01263 82.84556 56.29310 1165.54524
n-local 14.97068 13.71457 15.49671 -0.40758 0.08083 0.90056
augment 7.61322 6.95447 8.01620 0.01101 0.05278 0.78080
Kinetic 749.67619 728.35134 762.70212 -1.85312 2.58132 23.66331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1225823 -2.9416018 -2.9589436 -0.0478749 0.0894701 -0.1011810
in kB -5.0029306 -4.7129678 -4.7407524 -0.0767041 0.1433470 -0.1621098
external PRESSURE = -4.8188836 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.184E+03 0.577E+02 0.358E+02 -.201E+03 -.655E+02 -.102E+01 0.167E+02 0.783E+01 0.652E-04 0.599E-03 0.355E-03
-.132E+03 -.439E+02 0.150E+03 0.137E+03 0.456E+02 -.165E+03 -.467E+01 -.166E+01 0.157E+02 0.314E-03 0.215E-03 -.709E-03
0.850E+02 0.541E+02 -.183E+03 -.827E+02 -.593E+02 0.201E+03 -.226E+01 0.522E+01 -.181E+02 -.577E-04 -.109E-03 0.860E-03
0.918E+02 -.159E+03 0.218E+02 -.105E+03 0.170E+03 -.305E+02 0.129E+02 -.105E+02 0.875E+01 0.608E-04 0.737E-04 0.124E-04
0.114E+03 0.137E+03 -.202E+02 -.117E+03 -.140E+03 0.202E+02 0.256E+01 0.239E+01 0.134E-01 -.887E-03 0.664E-03 0.109E-02
-.165E+03 0.809E+02 0.416E+02 0.168E+03 -.823E+02 -.418E+02 -.339E+01 0.133E+01 0.105E+00 0.583E-03 0.147E-02 -.520E-03
0.105E+03 -.908E+02 -.132E+03 -.107E+03 0.926E+02 0.134E+03 0.155E+01 -.178E+01 -.235E+01 0.173E-03 -.698E-03 0.120E-03
-.777E+02 -.153E+03 0.618E+02 0.793E+02 0.156E+03 -.626E+02 -.153E+01 -.314E+01 0.755E+00 0.268E-03 -.824E-03 -.258E-03
0.931E+01 0.402E+02 -.325E+02 -.930E+01 -.427E+02 0.345E+02 -.200E-01 0.249E+01 -.205E+01 -.715E-04 -.127E-04 0.101E-03
0.451E+02 0.155E+02 0.268E+02 -.475E+02 -.157E+02 -.288E+02 0.242E+01 0.128E+00 0.203E+01 -.837E-04 0.288E-04 0.460E-04
-.286E+02 0.249E+02 0.407E+02 0.297E+02 -.263E+02 -.434E+02 -.111E+01 0.139E+01 0.269E+01 0.544E-04 0.614E-04 -.934E-04
-.452E+02 0.997E+01 -.279E+02 0.474E+02 -.100E+02 0.302E+02 -.213E+01 0.715E-01 -.232E+01 0.555E-04 0.887E-04 0.256E-04
0.504E+02 -.168E+02 -.976E+01 -.535E+02 0.175E+02 0.954E+01 0.311E+01 -.673E+00 0.214E+00 -.162E-04 -.361E-04 0.612E-04
-.715E+01 -.233E+02 -.490E+02 0.844E+01 0.245E+02 0.517E+02 -.129E+01 -.114E+01 -.268E+01 0.117E-04 -.187E-04 0.542E-04
-.244E+00 -.130E+02 0.159E+02 0.266E+01 0.168E+02 -.175E+02 -.249E+01 -.397E+01 0.166E+01 0.631E-05 -.465E-04 0.200E-04
0.208E+01 -.311E+02 0.439E+02 -.282E+01 0.327E+02 -.466E+02 0.745E+00 -.159E+01 0.272E+01 0.420E-04 -.193E-04 -.509E-04
-.386E+02 -.333E+02 -.179E+02 0.408E+02 0.348E+02 0.196E+02 -.217E+01 -.153E+01 -.170E+01 -.459E-05 -.335E-04 -.122E-04
0.227E+02 0.901E+01 0.431E+00 -.251E+02 -.129E+02 0.116E+01 0.250E+01 0.400E+01 -.164E+01 0.385E-04 0.418E-05 0.203E-04
-----------------------------------------------------------------------------------------------
-.374E+01 -.772E+01 -.116E+02 0.391E-13 0.178E-14 -.466E-14 0.372E+01 0.772E+01 0.116E+02 0.552E-03 0.140E-02 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72652 2.10992 4.94905 0.006784 0.041565 0.003810
5.71497 4.49397 4.11062 -0.032407 0.033708 0.007447
3.22519 3.51620 6.72004 0.008687 0.035644 -0.010203
3.73733 5.82486 5.39758 0.002798 -0.017010 0.010681
3.33336 2.14337 5.82004 -0.016776 0.009937 0.011306
6.06766 2.93253 4.47339 0.006099 -0.015245 -0.010856
3.00446 5.14593 6.70329 0.003987 -0.009645 0.003906
5.12436 5.96906 4.52516 0.020346 -0.017838 -0.011054
3.34070 0.99719 6.76156 -0.004433 -0.018418 0.006266
2.18985 2.08597 4.86708 0.002522 -0.020390 0.003080
6.58185 2.29114 3.23900 -0.000950 -0.025313 -0.013013
7.07279 2.90188 5.57294 -0.000002 0.005038 0.013069
1.55429 5.45805 6.60411 -0.000633 -0.007120 -0.005966
3.60734 5.68051 7.95259 -0.000375 0.007802 0.015792
3.13099 9.19566 4.37715 -0.075210 -0.114952 0.031212
4.78711 6.69727 3.27906 0.009619 0.001910 -0.029083
6.14930 6.69057 5.33092 -0.006515 -0.007802 0.021402
2.75279 8.59110 4.62702 0.076460 0.118128 -0.047795
-----------------------------------------------------------------------------------
total drift: -0.021522 -0.000575 0.006471
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3650961817 eV
energy without entropy= -91.3792501657 energy(sigma->0) = -91.36981418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 0.955 0.306 1.934
6 0.671 0.956 0.307 1.934
7 0.673 0.956 0.306 1.935
8 0.672 0.956 0.306 1.934
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 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): 158.584
User time (sec): 157.741
System time (sec): 0.844
Elapsed time (sec): 158.743
Maximum memory used (kb): 893532.
Average memory used (kb): N/A
Minor page faults: 150264
Major page faults: 0
Voluntary context switches: 2724