iterations/neb0_image09_iter269_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 09:03:28
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 0.213 0.495- 6 1.64 5 1.64
2 0.571 0.450 0.409- 8 1.64 6 1.64
3 0.323 0.351 0.673- 7 1.64 5 1.65
4 0.374 0.581 0.541- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.607 0.294 0.447- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.098 0.674- 5 1.49
10 0.219 0.209 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.707 0.292 0.557- 6 1.49
13 0.156 0.545 0.660- 7 1.49
14 0.360 0.567 0.797- 7 1.49
15 0.314 0.918 0.436- 18 0.75
16 0.477 0.671 0.329- 8 1.48
17 0.615 0.668 0.533- 8 1.49
18 0.277 0.859 0.464- 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)
0.472688850 0.212700440 0.494784360
0.570742400 0.450058630 0.408802730
0.322733320 0.351068840 0.673403720
0.374204490 0.581211570 0.540984330
0.333283090 0.214690610 0.581925870
0.606757730 0.294337190 0.446592500
0.300718280 0.514068510 0.671087540
0.512251660 0.597068360 0.452417050
0.334120300 0.098274420 0.674279960
0.219035810 0.209489680 0.486279400
0.658662490 0.228627700 0.324000770
0.706793410 0.291767860 0.557205250
0.155722380 0.545139140 0.659761410
0.359980030 0.567225620 0.796831350
0.313832470 0.918238520 0.435969190
0.476795690 0.671419210 0.329092000
0.615091790 0.667962360 0.533443520
0.276671990 0.859169250 0.464196730
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)
0.47268885 0.21270044 0.49478436
0.57074240 0.45005863 0.40880273
0.32273332 0.35106884 0.67340372
0.37420449 0.58121157 0.54098433
0.33328309 0.21469061 0.58192587
0.60675773 0.29433719 0.44659250
0.30071828 0.51406851 0.67108754
0.51225166 0.59706836 0.45241705
0.33412030 0.09827442 0.67427996
0.21903581 0.20948968 0.48627940
0.65866249 0.22862770 0.32400077
0.70679341 0.29176786 0.55720525
0.15572238 0.54513914 0.65976141
0.35998003 0.56722562 0.79683135
0.31383247 0.91823852 0.43596919
0.47679569 0.67141921 0.32909200
0.61509179 0.66796236 0.53344352
0.27667199 0.85916925 0.46419673
position of ions in cartesian coordinates (Angst):
4.72688850 2.12700440 4.94784360
5.70742400 4.50058630 4.08802730
3.22733320 3.51068840 6.73403720
3.74204490 5.81211570 5.40984330
3.33283090 2.14690610 5.81925870
6.06757730 2.94337190 4.46592500
3.00718280 5.14068510 6.71087540
5.12251660 5.97068360 4.52417050
3.34120300 0.98274420 6.74279960
2.19035810 2.09489680 4.86279400
6.58662490 2.28627700 3.24000770
7.06793410 2.91767860 5.57205250
1.55722380 5.45139140 6.59761410
3.59980030 5.67225620 7.96831350
3.13832470 9.18238520 4.35969190
4.76795690 6.71419210 3.29092000
6.15091790 6.67962360 5.33443520
2.76671990 8.59169250 4.64196730
--------------------------------------------------------------------------------------------------------
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 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) : 0.3740877E+03 (-0.1428118E+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 = 1067.68775458
-Hartree energ DENC = -2859.01927735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04885335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02052689
eigenvalues EBANDS = -267.37492766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.08774780 eV
energy without entropy = 374.06722091 energy(sigma->0) = 374.08090550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707864E+03 (-0.3581372E+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 = 1067.68775458
-Hartree energ DENC = -2859.01927735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04885335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145358
eigenvalues EBANDS = -638.14228418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30131797 eV
energy without entropy = 3.29986439 energy(sigma->0) = 3.30083345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000454E+03 (-0.9972009E+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 = 1067.68775458
-Hartree energ DENC = -2859.01927735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04885335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01432686
eigenvalues EBANDS = -738.20058152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74410609 eV
energy without entropy = -96.75843295 energy(sigma->0) = -96.74888171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533593E+01 (-0.4522934E+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 = 1067.68775458
-Hartree energ DENC = -2859.01927735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04885335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01770461
eigenvalues EBANDS = -742.73755271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27769953 eV
energy without entropy = -101.29540413 energy(sigma->0) = -101.28360106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8901680E-01 (-0.8897997E-01)
number of electron 50.0000067 magnetization
augmentation part 2.7034075 magnetization
Broyden mixing:
rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01
rms(prec ) = 0.27752E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -2859.01927735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04885335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01735914
eigenvalues EBANDS = -742.82622404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36671632 eV
energy without entropy = -101.38407547 energy(sigma->0) = -101.37250271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8686181E+01 (-0.3101882E+01)
number of electron 50.0000054 magnetization
augmentation part 2.1342121 magnetization
Broyden mixing:
rms(total) = 0.11906E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -2961.13510358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89673767
PAW double counting = 3158.29416973 -3096.69080767
entropy T*S EENTRO = 0.01791794
eigenvalues EBANDS = -637.38635485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68053498 eV
energy without entropy = -92.69845292 energy(sigma->0) = -92.68650763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8691518E+00 (-0.1716937E+00)
number of electron 50.0000053 magnetization
augmentation part 2.0483446 magnetization
Broyden mixing:
rms(total) = 0.47945E+00 rms(broyden)= 0.47939E+00
rms(prec ) = 0.58295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1140 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -2987.51473066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08177639
PAW double counting = 4876.19385062 -4814.71651547
entropy T*S EENTRO = 0.01567876
eigenvalues EBANDS = -612.19434855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81138314 eV
energy without entropy = -91.82706190 energy(sigma->0) = -91.81660939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3753898E+00 (-0.5421174E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0669222 magnetization
Broyden mixing:
rms(total) = 0.16254E+00 rms(broyden)= 0.16253E+00
rms(prec ) = 0.22127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1941 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3003.09793743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38748141
PAW double counting = 5647.47236420 -5586.00799718
entropy T*S EENTRO = 0.01428401
eigenvalues EBANDS = -597.52709411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43599333 eV
energy without entropy = -91.45027734 energy(sigma->0) = -91.44075466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8077231E-01 (-0.1323208E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0692743 magnetization
Broyden mixing:
rms(total) = 0.42153E-01 rms(broyden)= 0.42132E-01
rms(prec ) = 0.84750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
2.4345 1.0973 1.0973 1.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3018.78875810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39157259
PAW double counting = 5948.26551632 -5886.85402458
entropy T*S EENTRO = 0.01426872
eigenvalues EBANDS = -582.70670174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35522102 eV
energy without entropy = -91.36948973 energy(sigma->0) = -91.35997726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8124333E-02 (-0.4470876E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0585402 magnetization
Broyden mixing:
rms(total) = 0.30199E-01 rms(broyden)= 0.30187E-01
rms(prec ) = 0.52847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
2.4796 2.4796 0.9483 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3028.61325114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77878766
PAW double counting = 5960.93495745 -5899.53877415
entropy T*S EENTRO = 0.01460901
eigenvalues EBANDS = -573.24633129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34709669 eV
energy without entropy = -91.36170569 energy(sigma->0) = -91.35196635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4549151E-02 (-0.1274826E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0659216 magnetization
Broyden mixing:
rms(total) = 0.13872E-01 rms(broyden)= 0.13864E-01
rms(prec ) = 0.29383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
2.8139 1.9520 1.9520 0.9454 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3029.76408515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68561327
PAW double counting = 5882.51458304 -5821.07130610
entropy T*S EENTRO = 0.01452514
eigenvalues EBANDS = -572.05388181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35164584 eV
energy without entropy = -91.36617098 energy(sigma->0) = -91.35648755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3070024E-02 (-0.2830674E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0662685 magnetization
Broyden mixing:
rms(total) = 0.10982E-01 rms(broyden)= 0.10981E-01
rms(prec ) = 0.19014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7943
3.6677 2.5456 2.0578 1.1537 1.1537 0.9592 1.0227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3032.79656199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78582249
PAW double counting = 5898.96961225 -5837.52367121
entropy T*S EENTRO = 0.01450815
eigenvalues EBANDS = -569.12733133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35471586 eV
energy without entropy = -91.36922401 energy(sigma->0) = -91.35955191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3608546E-02 (-0.1750288E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0634242 magnetization
Broyden mixing:
rms(total) = 0.43268E-02 rms(broyden)= 0.43229E-02
rms(prec ) = 0.85793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8796
4.4493 2.5453 2.1997 1.5487 0.9571 1.0254 1.1557 1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3034.47718696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80567694
PAW double counting = 5900.85931424 -5839.41556082
entropy T*S EENTRO = 0.01455355
eigenvalues EBANDS = -567.46802713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35832441 eV
energy without entropy = -91.37287795 energy(sigma->0) = -91.36317559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3452333E-02 (-0.6105068E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0637754 magnetization
Broyden mixing:
rms(total) = 0.29078E-02 rms(broyden)= 0.29059E-02
rms(prec ) = 0.49403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
5.5448 2.6705 2.3246 1.6466 0.9218 1.0460 1.0460 1.0800 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3034.95900893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80439034
PAW double counting = 5904.58449918 -5843.14049478
entropy T*S EENTRO = 0.01455868
eigenvalues EBANDS = -566.98862701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36177674 eV
energy without entropy = -91.37633542 energy(sigma->0) = -91.36662963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1145675E-02 (-0.1190801E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0632522 magnetization
Broyden mixing:
rms(total) = 0.29446E-02 rms(broyden)= 0.29442E-02
rms(prec ) = 0.42632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9404
5.9085 2.7023 2.1606 1.7793 1.3118 1.3118 0.9552 0.9552 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3035.13849918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80934237
PAW double counting = 5906.04801599 -5844.60585257
entropy T*S EENTRO = 0.01455839
eigenvalues EBANDS = -566.81339321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36292241 eV
energy without entropy = -91.37748080 energy(sigma->0) = -91.36777521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1291490E-02 (-0.3172270E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0641370 magnetization
Broyden mixing:
rms(total) = 0.20727E-02 rms(broyden)= 0.20703E-02
rms(prec ) = 0.28932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9924
6.8115 3.1781 2.5331 2.0194 1.1538 1.1538 0.9365 0.9365 1.1035 1.0453
1.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3035.01164334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79727123
PAW double counting = 5899.25252006 -5837.80772259
entropy T*S EENTRO = 0.01453763
eigenvalues EBANDS = -566.93208268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36421390 eV
energy without entropy = -91.37875154 energy(sigma->0) = -91.36905978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2809188E-03 (-0.4595822E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0640979 magnetization
Broyden mixing:
rms(total) = 0.13622E-02 rms(broyden)= 0.13620E-02
rms(prec ) = 0.18089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9521
7.0273 3.3104 2.5384 2.0818 1.0616 1.0616 1.3909 1.1502 1.1502 0.9501
0.9501 0.7525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3035.03145993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79765244
PAW double counting = 5901.03234499 -5839.58825931
entropy T*S EENTRO = 0.01454261
eigenvalues EBANDS = -566.91222140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36449482 eV
energy without entropy = -91.37903744 energy(sigma->0) = -91.36934236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1920531E-03 (-0.4865900E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0640949 magnetization
Broyden mixing:
rms(total) = 0.97171E-03 rms(broyden)= 0.97071E-03
rms(prec ) = 0.12572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0219
7.3026 4.0282 2.5012 2.5012 1.8352 0.9833 0.9833 1.1393 1.1393 1.0255
1.0255 0.9099 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3035.00557276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79651147
PAW double counting = 5900.86848917 -5839.42422620
entropy T*S EENTRO = 0.01454692
eigenvalues EBANDS = -566.93734124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36468688 eV
energy without entropy = -91.37923379 energy(sigma->0) = -91.36953585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1579066E-03 (-0.1585931E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0639546 magnetization
Broyden mixing:
rms(total) = 0.37375E-03 rms(broyden)= 0.37363E-03
rms(prec ) = 0.50163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
7.6103 4.3881 2.6899 2.4528 1.9314 0.9982 0.9982 1.1643 1.1643 1.1199
1.1199 0.9425 0.8782 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3034.99145317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79632193
PAW double counting = 5901.13829412 -5839.69419434
entropy T*S EENTRO = 0.01454671
eigenvalues EBANDS = -566.95126581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36484478 eV
energy without entropy = -91.37939149 energy(sigma->0) = -91.36969368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3611180E-04 (-0.7989031E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0638421 magnetization
Broyden mixing:
rms(total) = 0.16878E-03 rms(broyden)= 0.16831E-03
rms(prec ) = 0.24561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0526
7.7607 4.6630 2.6634 2.6634 1.9190 1.9190 0.9850 0.9850 1.1597 1.1597
1.1030 1.1030 0.9090 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3035.00560829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79733941
PAW double counting = 5901.66348356 -5840.21956172
entropy T*S EENTRO = 0.01454640
eigenvalues EBANDS = -566.93798604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36488089 eV
energy without entropy = -91.37942729 energy(sigma->0) = -91.36972969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2173478E-04 (-0.3088846E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0638358 magnetization
Broyden mixing:
rms(total) = 0.15842E-03 rms(broyden)= 0.15837E-03
rms(prec ) = 0.20109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0578
7.9541 4.9758 3.0044 2.6662 2.1995 1.8959 0.9916 0.9916 1.1826 1.1826
1.1227 1.1227 0.9181 0.9181 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3035.00351445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79719470
PAW double counting = 5901.53582187 -5840.09188537
entropy T*S EENTRO = 0.01454572
eigenvalues EBANDS = -566.93997088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36490263 eV
energy without entropy = -91.37944835 energy(sigma->0) = -91.36975120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2521389E-05 (-0.6500866E-07)
number of electron 50.0000054 magnetization
augmentation part 2.0638358 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.68775458
-Hartree energ DENC = -3035.00243766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79714717
PAW double counting = 5901.49172516 -5840.04774968
entropy T*S EENTRO = 0.01454571
eigenvalues EBANDS = -566.94104164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36490515 eV
energy without entropy = -91.37945086 energy(sigma->0) = -91.36975372
--------------------------------------------------------------------------------------------------------
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 -79.6932 2 -79.7386 3 -79.7230 4 -79.7523 5 -93.1450
6 -93.1475 7 -93.1495 8 -93.1704 9 -39.6687 10 -39.6515
11 -39.6778 12 -39.6378 13 -39.6856 14 -39.6776 15 -40.4033
16 -39.7003 17 -39.6896 18 -40.4043
E-fermi : -5.7120 XC(G=0): -2.6037 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3275 2.00000
2 -23.8049 2.00000
3 -23.7990 2.00000
4 -23.2531 2.00000
5 -14.3179 2.00000
6 -13.0854 2.00000
7 -13.0700 2.00000
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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
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-16.763 20.570 0.051 0.024 -0.003 -0.064 -0.030 0.004
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-0.019 0.024 0.012 -10.252 0.064 -0.016 12.664 -0.086
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.002 0.049 -0.087 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 136.47355 1249.30498 -318.09289 -41.27322 -37.02628 -726.64874
Hartree 831.87456 1690.82309 512.29834 -35.68429 -23.74579 -469.81523
E(xc) -204.54529 -203.92234 -204.85676 0.05531 -0.07009 -0.64847
Local -1546.90479 -3496.21115 -785.28772 79.26317 57.87211 1171.37632
n-local 14.83359 13.81207 15.42311 -0.44339 0.09247 0.96543
augment 7.63150 6.96443 8.00121 0.01018 0.05818 0.78082
Kinetic 749.96578 728.82455 761.97894 -1.85751 2.84870 23.78104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1380398 -2.8713130 -3.0026995 0.0702523 0.0293152 -0.2088259
in kB -5.0276962 -4.6003526 -4.8108571 0.1125567 0.0469682 -0.3345762
external PRESSURE = -4.8129686 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.184E+03 0.573E+02 0.356E+02 -.200E+03 -.649E+02 -.952E+00 0.163E+02 0.764E+01 0.620E-04 0.991E-04 0.163E-03
-.131E+03 -.440E+02 0.154E+03 0.135E+03 0.456E+02 -.170E+03 -.433E+01 -.154E+01 0.164E+02 0.135E-03 0.133E-03 -.374E-03
0.844E+02 0.555E+02 -.185E+03 -.821E+02 -.608E+02 0.203E+03 -.234E+01 0.528E+01 -.185E+02 -.387E-04 -.147E-03 0.634E-03
0.901E+02 -.159E+03 0.205E+02 -.103E+03 0.169E+03 -.294E+02 0.126E+02 -.101E+02 0.872E+01 0.360E-04 0.263E-03 0.273E-04
0.114E+03 0.138E+03 -.195E+02 -.117E+03 -.140E+03 0.194E+02 0.256E+01 0.234E+01 0.958E-01 -.205E-03 0.358E-03 0.494E-03
-.166E+03 0.805E+02 0.418E+02 0.169E+03 -.820E+02 -.418E+02 -.325E+01 0.141E+01 -.140E-01 0.710E-04 0.457E-03 -.160E-03
0.106E+03 -.910E+02 -.133E+03 -.107E+03 0.927E+02 0.135E+03 0.150E+01 -.181E+01 -.206E+01 0.111E-03 -.427E-03 0.126E-03
-.769E+02 -.154E+03 0.611E+02 0.785E+02 0.157E+03 -.618E+02 -.170E+01 -.308E+01 0.743E+00 0.735E-04 -.268E-03 -.117E-03
0.929E+01 0.404E+02 -.318E+02 -.927E+01 -.429E+02 0.338E+02 -.219E-01 0.252E+01 -.199E+01 -.299E-04 -.146E-04 0.451E-04
0.450E+02 0.155E+02 0.269E+02 -.474E+02 -.156E+02 -.289E+02 0.241E+01 0.119E+00 0.203E+01 -.242E-04 0.556E-05 0.292E-04
-.287E+02 0.252E+02 0.403E+02 0.298E+02 -.266E+02 -.430E+02 -.112E+01 0.142E+01 0.266E+01 0.152E-04 0.511E-05 -.462E-04
-.452E+02 0.979E+01 -.280E+02 0.473E+02 -.983E+01 0.303E+02 -.211E+01 0.674E-01 -.233E+01 0.212E-04 0.267E-04 0.255E-04
0.505E+02 -.168E+02 -.942E+01 -.536E+02 0.175E+02 0.918E+01 0.311E+01 -.668E+00 0.248E+00 -.195E-05 -.184E-04 0.486E-04
-.689E+01 -.233E+02 -.489E+02 0.814E+01 0.244E+02 0.516E+02 -.126E+01 -.113E+01 -.269E+01 0.564E-05 -.370E-05 0.374E-04
-.221E+00 -.130E+02 0.169E+02 0.267E+01 0.169E+02 -.188E+02 -.248E+01 -.392E+01 0.190E+01 0.148E-04 -.379E-04 0.278E-04
0.255E+01 -.315E+02 0.435E+02 -.331E+01 0.331E+02 -.462E+02 0.785E+00 -.162E+01 0.269E+01 0.195E-04 0.996E-05 -.220E-04
-.388E+02 -.332E+02 -.181E+02 0.410E+02 0.347E+02 0.198E+02 -.219E+01 -.151E+01 -.172E+01 -.270E-04 -.188E-05 -.756E-05
0.225E+02 0.874E+01 -.624E+00 -.250E+02 -.126E+02 0.248E+01 0.248E+01 0.396E+01 -.188E+01 0.513E-04 0.187E-04 0.146E-04
-----------------------------------------------------------------------------------------------
-.371E+01 -.801E+01 -.119E+02 -.995E-13 -.888E-14 0.790E-13 0.369E+01 0.800E+01 0.119E+02 0.289E-03 0.458E-03 0.945E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72689 2.12700 4.94784 -0.044466 -0.001719 0.014965
5.70742 4.50059 4.08803 0.012873 -0.000822 -0.007612
3.22733 3.51069 6.73404 -0.001199 -0.018502 -0.017110
3.74204 5.81212 5.40984 0.142005 0.069160 -0.137152
3.33283 2.14691 5.81926 0.014780 -0.014932 -0.003304
6.06758 2.94337 4.46593 0.017093 -0.036217 0.005049
3.00718 5.14069 6.71088 -0.077475 -0.060086 0.124956
5.12252 5.97068 4.52417 -0.085813 -0.018485 0.038873
3.34120 0.98274 6.74280 -0.003305 0.033907 -0.007805
2.19036 2.09490 4.86279 0.011436 -0.004962 0.020811
6.58662 2.28628 3.24001 -0.010668 0.005853 0.002159
7.06793 2.91768 5.57205 -0.005700 0.030428 -0.015802
1.55722 5.45139 6.59761 0.001532 -0.006638 0.012416
3.59980 5.67226 7.96831 -0.007666 0.013466 -0.015965
3.13832 9.18239 4.35969 -0.027951 -0.037674 0.003001
4.76796 6.71419 3.29092 0.027626 -0.007979 -0.015185
6.15092 6.67962 5.33444 0.009009 0.011874 0.017689
2.76672 8.59169 4.64197 0.027890 0.043328 -0.019982
-----------------------------------------------------------------------------------
total drift: -0.018959 -0.009425 0.013451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3649051503 eV
energy without entropy= -91.3794508647 energy(sigma->0) = -91.36975372
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.235 2.978 0.005 4.217
3 1.236 2.972 0.005 4.214
4 1.236 2.975 0.005 4.216
5 0.672 0.954 0.305 1.931
6 0.671 0.955 0.307 1.934
7 0.673 0.958 0.308 1.939
8 0.672 0.955 0.305 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 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): 159.195
User time (sec): 158.295
System time (sec): 0.900
Elapsed time (sec): 159.690
Maximum memory used (kb): 895528.
Average memory used (kb): N/A
Minor page faults: 173778
Major page faults: 0
Voluntary context switches: 4702