iterations/neb0_image08_iter167_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 04:16:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 5 1.64 6 1.64
2 0.587 0.459 0.411- 8 1.64 6 1.65
3 0.315 0.348 0.680- 5 1.65 7 1.65
4 0.377 0.569 0.539- 7 1.64 8 1.65
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.301 0.450- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.599 0.450- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.097 0.659- 5 1.49
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.317 0.893 0.465- 18 0.76
16 0.468 0.667 0.325- 8 1.48
17 0.607 0.683 0.528- 8 1.49
18 0.273 0.833 0.453- 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)
0.470908650 0.228496970 0.492737830
0.587308490 0.458572410 0.410729550
0.314983820 0.347941190 0.680242180
0.376501340 0.569397880 0.539353480
0.330312530 0.220671960 0.576737130
0.611904670 0.300545310 0.449989480
0.300757180 0.512210610 0.673013880
0.512209550 0.599357000 0.449764360
0.330145590 0.096681480 0.658744780
0.218221190 0.222461790 0.478368820
0.662903850 0.230537690 0.329379040
0.708136140 0.291312670 0.563964470
0.157201680 0.548741540 0.660836660
0.363599380 0.568145940 0.795780820
0.317492740 0.893385240 0.464601010
0.467701350 0.667297530 0.325462240
0.606751560 0.683442630 0.528473300
0.273046550 0.833318020 0.452878750
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)
0.47090865 0.22849697 0.49273783
0.58730849 0.45857241 0.41072955
0.31498382 0.34794119 0.68024218
0.37650134 0.56939788 0.53935348
0.33031253 0.22067196 0.57673713
0.61190467 0.30054531 0.44998948
0.30075718 0.51221061 0.67301388
0.51220955 0.59935700 0.44976436
0.33014559 0.09668148 0.65874478
0.21822119 0.22246179 0.47836882
0.66290385 0.23053769 0.32937904
0.70813614 0.29131267 0.56396447
0.15720168 0.54874154 0.66083666
0.36359938 0.56814594 0.79578082
0.31749274 0.89338524 0.46460101
0.46770135 0.66729753 0.32546224
0.60675156 0.68344263 0.52847330
0.27304655 0.83331802 0.45287875
position of ions in cartesian coordinates (Angst):
4.70908650 2.28496970 4.92737830
5.87308490 4.58572410 4.10729550
3.14983820 3.47941190 6.80242180
3.76501340 5.69397880 5.39353480
3.30312530 2.20671960 5.76737130
6.11904670 3.00545310 4.49989480
3.00757180 5.12210610 6.73013880
5.12209550 5.99357000 4.49764360
3.30145590 0.96681480 6.58744780
2.18221190 2.22461790 4.78368820
6.62903850 2.30537690 3.29379040
7.08136140 2.91312670 5.63964470
1.57201680 5.48741540 6.60836660
3.63599380 5.68145940 7.95780820
3.17492740 8.93385240 4.64601010
4.67701350 6.67297530 3.25462240
6.06751560 6.83442630 5.28473300
2.73046550 8.33318020 4.52878750
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1349
Maximum index for augmentation-charges 4055 (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) : 0.3736255E+03 (-0.1427718E+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 = 1070.07704949
-Hartree energ DENC = -2862.09784495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03439289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00805924
eigenvalues EBANDS = -267.12092651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.62554815 eV
energy without entropy = 373.61748891 energy(sigma->0) = 373.62286173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3699607E+03 (-0.3578544E+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 = 1070.07704949
-Hartree energ DENC = -2862.09784495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03439289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00150576
eigenvalues EBANDS = -637.07503904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.66488215 eV
energy without entropy = 3.66337638 energy(sigma->0) = 3.66438023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003637E+03 (-0.1000562E+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 = 1070.07704949
-Hartree energ DENC = -2862.09784495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03439289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01507780
eigenvalues EBANDS = -737.45233373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69884051 eV
energy without entropy = -96.71391831 energy(sigma->0) = -96.70386644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4518948E+01 (-0.4506187E+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 = 1070.07704949
-Hartree energ DENC = -2862.09784495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03439289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01843255
eigenvalues EBANDS = -741.97463605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21778808 eV
energy without entropy = -101.23622063 energy(sigma->0) = -101.22393226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8897210E-01 (-0.8891668E-01)
number of electron 50.0000134 magnetization
augmentation part 2.7017722 magnetization
Broyden mixing:
rms(total) = 0.22662E+01 rms(broyden)= 0.22653E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -2862.09784495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03439289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01807561
eigenvalues EBANDS = -742.06325121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30676018 eV
energy without entropy = -101.32483579 energy(sigma->0) = -101.31278538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8662815E+01 (-0.3102025E+01)
number of electron 50.0000114 magnetization
augmentation part 2.1329295 magnetization
Broyden mixing:
rms(total) = 0.11861E+01 rms(broyden)= 0.11857E+01
rms(prec ) = 0.13182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -2964.08329822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86776688
PAW double counting = 3151.25704070 -3089.64781528
entropy T*S EENTRO = 0.02201827
eigenvalues EBANDS = -636.77185785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64394481 eV
energy without entropy = -92.66596308 energy(sigma->0) = -92.65128424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8596483E+00 (-0.1728927E+00)
number of electron 50.0000113 magnetization
augmentation part 2.0467471 magnetization
Broyden mixing:
rms(total) = 0.47880E+00 rms(broyden)= 0.47874E+00
rms(prec ) = 0.58240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1177 1.4341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -2990.44519136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04200748
PAW double counting = 4857.28093177 -4795.79635388
entropy T*S EENTRO = 0.01851105
eigenvalues EBANDS = -611.59640225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78429651 eV
energy without entropy = -91.80280756 energy(sigma->0) = -91.79046686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3736015E+00 (-0.5433855E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0658798 magnetization
Broyden mixing:
rms(total) = 0.16239E+00 rms(broyden)= 0.16238E+00
rms(prec ) = 0.22120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1929 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3005.99130881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33890618
PAW double counting = 5619.32420176 -5557.85012544
entropy T*S EENTRO = 0.01589863
eigenvalues EBANDS = -596.96046803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41069503 eV
energy without entropy = -91.42659366 energy(sigma->0) = -91.41599457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8121363E-01 (-0.1295990E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0677968 magnetization
Broyden mixing:
rms(total) = 0.42066E-01 rms(broyden)= 0.42045E-01
rms(prec ) = 0.84488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
2.4319 1.0956 1.0956 1.6670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3021.71293023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34220843
PAW double counting = 5917.31832033 -5855.89807677
entropy T*S EENTRO = 0.01586992
eigenvalues EBANDS = -582.10707376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32948140 eV
energy without entropy = -91.34535132 energy(sigma->0) = -91.33477138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8278128E-02 (-0.4274277E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0576644 magnetization
Broyden mixing:
rms(total) = 0.29440E-01 rms(broyden)= 0.29428E-01
rms(prec ) = 0.52137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.4984 2.4984 0.9569 1.1659 1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3031.41248455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72499272
PAW double counting = 5929.44280658 -5868.03684464
entropy T*S EENTRO = 0.01651298
eigenvalues EBANDS = -572.76838704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32120327 eV
energy without entropy = -91.33771625 energy(sigma->0) = -91.32670760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4760395E-02 (-0.1219664E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0645682 magnetization
Broyden mixing:
rms(total) = 0.14231E-01 rms(broyden)= 0.14224E-01
rms(prec ) = 0.29254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
2.7898 1.9254 1.9254 0.9561 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3032.75578188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63732167
PAW double counting = 5848.61384609 -5787.16131078
entropy T*S EENTRO = 0.01644006
eigenvalues EBANDS = -571.38867950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32596367 eV
energy without entropy = -91.34240373 energy(sigma->0) = -91.33144369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2889205E-02 (-0.2610020E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0643380 magnetization
Broyden mixing:
rms(total) = 0.96479E-02 rms(broyden)= 0.96472E-02
rms(prec ) = 0.18267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
3.5466 2.4550 2.1398 1.1541 1.1541 0.9645 0.9645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3035.65584145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74021505
PAW double counting = 5869.70362199 -5808.25035054
entropy T*S EENTRO = 0.01644461
eigenvalues EBANDS = -568.59514321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32885287 eV
energy without entropy = -91.34529748 energy(sigma->0) = -91.33433441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3398823E-02 (-0.1407726E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0625226 magnetization
Broyden mixing:
rms(total) = 0.46609E-02 rms(broyden)= 0.46584E-02
rms(prec ) = 0.92116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7956
3.8506 2.3031 2.3031 0.9448 1.4117 1.1624 1.1947 1.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3037.27287014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75545535
PAW double counting = 5867.65825237 -5806.20391756
entropy T*S EENTRO = 0.01651017
eigenvalues EBANDS = -566.99788257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33225170 eV
energy without entropy = -91.34876187 energy(sigma->0) = -91.33775509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.3755372E-02 (-0.1136615E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0633960 magnetization
Broyden mixing:
rms(total) = 0.50365E-02 rms(broyden)= 0.50340E-02
rms(prec ) = 0.73263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
5.2151 2.6112 2.3067 1.4620 1.1019 1.1019 0.9205 1.0102 1.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3037.70275177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74782557
PAW double counting = 5869.55752638 -5808.10303772
entropy T*S EENTRO = 0.01653357
eigenvalues EBANDS = -566.56430379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33600707 eV
energy without entropy = -91.35254064 energy(sigma->0) = -91.34151826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7055968E-03 (-0.2981295E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0622445 magnetization
Broyden mixing:
rms(total) = 0.35325E-02 rms(broyden)= 0.35315E-02
rms(prec ) = 0.51480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
5.7142 2.7257 2.1865 1.8854 1.1350 1.1350 0.9425 0.9425 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3037.98160608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75873374
PAW double counting = 5874.04679198 -5812.59521969
entropy T*S EENTRO = 0.01654382
eigenvalues EBANDS = -566.29415712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33671267 eV
energy without entropy = -91.35325649 energy(sigma->0) = -91.34222727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 746
total energy-change (2. order) :-0.9267811E-03 (-0.2435467E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0623308 magnetization
Broyden mixing:
rms(total) = 0.14113E-02 rms(broyden)= 0.14089E-02
rms(prec ) = 0.25600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
6.7801 3.1254 2.5272 1.9404 1.1681 1.1681 1.2277 0.9768 0.9595 0.9328
0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3037.95703593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75257623
PAW double counting = 5871.03863917 -5809.58595299
entropy T*S EENTRO = 0.01652586
eigenvalues EBANDS = -566.31459247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33763945 eV
energy without entropy = -91.35416530 energy(sigma->0) = -91.34314807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9202772E-03 (-0.1110200E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0626586 magnetization
Broyden mixing:
rms(total) = 0.15272E-02 rms(broyden)= 0.15268E-02
rms(prec ) = 0.20261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9805
6.9438 3.4431 2.5568 2.1042 1.7186 1.1466 1.1466 0.9215 0.9534 0.9534
0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3037.92533625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74942367
PAW double counting = 5870.45934498 -5809.00588162
entropy T*S EENTRO = 0.01650808
eigenvalues EBANDS = -566.34481925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33855972 eV
energy without entropy = -91.35506780 energy(sigma->0) = -91.34406242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2687874E-03 (-0.2821946E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0627616 magnetization
Broyden mixing:
rms(total) = 0.95479E-03 rms(broyden)= 0.95459E-03
rms(prec ) = 0.12196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0769
7.3606 4.2545 2.6781 2.5086 1.7382 0.9713 0.9713 1.1808 1.1808 1.1681
1.1133 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3037.88288575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74701053
PAW double counting = 5868.99986579 -5807.54595243
entropy T*S EENTRO = 0.01651217
eigenvalues EBANDS = -566.38557950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33882851 eV
energy without entropy = -91.35534068 energy(sigma->0) = -91.34433257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1330819E-03 (-0.4090194E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0624789 magnetization
Broyden mixing:
rms(total) = 0.72828E-03 rms(broyden)= 0.72739E-03
rms(prec ) = 0.93117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0120
7.5348 4.4219 2.6542 2.5115 1.8186 0.9808 0.9808 1.1707 1.1707 1.2110
1.0001 1.0001 0.9164 0.7958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3037.89095731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74772279
PAW double counting = 5869.76354571 -5808.31017802
entropy T*S EENTRO = 0.01652101
eigenvalues EBANDS = -566.37781646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33896159 eV
energy without entropy = -91.35548260 energy(sigma->0) = -91.34446860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1185439E-04 (-0.3037077E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0625149 magnetization
Broyden mixing:
rms(total) = 0.43728E-03 rms(broyden)= 0.43726E-03
rms(prec ) = 0.55397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0019
7.7563 4.5454 2.6769 2.6036 1.8902 1.0413 1.0413 1.3719 1.1651 1.1651
0.9248 0.9378 0.9378 0.9856 0.9856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3037.88985698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74778348
PAW double counting = 5869.85659124 -5808.40313088
entropy T*S EENTRO = 0.01651765
eigenvalues EBANDS = -566.37907864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33897345 eV
energy without entropy = -91.35549110 energy(sigma->0) = -91.34447933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1794113E-04 (-0.4809335E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0625135 magnetization
Broyden mixing:
rms(total) = 0.11738E-03 rms(broyden)= 0.11678E-03
rms(prec ) = 0.16217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9891
7.8972 4.6786 2.7717 2.4971 1.9419 1.9247 1.0344 1.0344 1.1328 1.1328
1.0430 1.0430 0.9575 0.9575 0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3037.89276946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74810422
PAW double counting = 5870.03355140 -5808.58017022
entropy T*S EENTRO = 0.01651660
eigenvalues EBANDS = -566.37642461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33899139 eV
energy without entropy = -91.35550799 energy(sigma->0) = -91.34449692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8351499E-05 (-0.1536185E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0625135 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.07704949
-Hartree energ DENC = -3037.89320019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74808580
PAW double counting = 5869.99288956 -5808.53951944
entropy T*S EENTRO = 0.01651556
eigenvalues EBANDS = -566.37597170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33899974 eV
energy without entropy = -91.35551530 energy(sigma->0) = -91.34450493
--------------------------------------------------------------------------------------------------------
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 -79.7149 2 -79.7210 3 -79.6722 4 -79.7268 5 -93.1313
6 -93.1685 7 -93.1494 8 -93.1949 9 -39.6810 10 -39.6280
11 -39.6734 12 -39.6558 13 -39.6863 14 -39.7119 15 -40.4086
16 -39.7176 17 -39.6990 18 -40.4138
E-fermi : -5.7270 XC(G=0): -2.6041 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3083 2.00000
2 -23.7855 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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-0.031 0.039 -10.245 0.012 -0.038 12.655 -0.015 0.051
-0.021 0.026 0.012 -10.252 0.061 -0.015 12.665 -0.082
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total augmentation occupancy for first ion, spin component: 1
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-0.000 0.000 0.052 -0.084 0.428 0.015 -0.024 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 220.86306 1163.86006 -314.64812 -21.14033 -47.25625 -728.49573
Hartree 896.46425 1628.64700 512.77776 -25.23475 -34.88984 -474.48076
E(xc) -204.39975 -203.93146 -204.78125 0.10999 -0.01473 -0.61673
Local -1693.32036 -3351.51986 -788.80640 50.54718 81.75644 1179.59520
n-local 14.50664 14.22122 15.18288 -0.78642 0.05352 1.04604
augment 7.58775 7.03426 7.97924 -0.01861 0.02317 0.74491
Kinetic 747.26547 731.04302 761.51721 -3.58118 0.48430 22.02869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4998917 -3.1127064 -3.2456222 -0.1041096 0.1566182 -0.1783875
in kB -5.6074472 -4.9871077 -5.2000623 -0.1668020 0.2509302 -0.2858084
external PRESSURE = -5.2648724 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.177E+03 0.639E+02 0.292E+02 -.189E+03 -.723E+02 0.131E+00 0.126E+02 0.841E+01 0.621E-04 -.108E-03 0.170E-03
-.155E+03 -.511E+02 0.144E+03 0.164E+03 0.540E+02 -.159E+03 -.965E+01 -.296E+01 0.155E+02 -.565E-05 0.123E-03 -.138E-03
0.923E+02 0.647E+02 -.196E+03 -.923E+02 -.717E+02 0.217E+03 0.539E-01 0.710E+01 -.213E+02 -.522E-04 -.135E-04 0.284E-03
0.879E+02 -.146E+03 0.238E+02 -.993E+02 0.152E+03 -.333E+02 0.116E+02 -.561E+01 0.933E+01 0.404E-04 0.199E-03 0.102E-03
0.113E+03 0.142E+03 -.737E+01 -.116E+03 -.144E+03 0.707E+01 0.255E+01 0.220E+01 0.312E+00 -.429E-03 0.933E-04 0.513E-03
-.164E+03 0.871E+02 0.353E+02 0.168E+03 -.890E+02 -.354E+02 -.304E+01 0.187E+01 0.146E-01 0.328E-03 0.510E-03 -.196E-03
0.101E+03 -.972E+02 -.134E+03 -.103E+03 0.990E+02 0.136E+03 0.151E+01 -.189E+01 -.196E+01 0.176E-03 -.587E-04 -.799E-04
-.645E+02 -.159E+03 0.639E+02 0.658E+02 0.162E+03 -.647E+02 -.152E+01 -.325E+01 0.984E+00 -.147E-03 -.237E-03 0.885E-04
0.961E+01 0.424E+02 -.277E+02 -.961E+01 -.450E+02 0.295E+02 0.758E-02 0.266E+01 -.177E+01 -.264E-04 -.290E-04 0.362E-04
0.444E+02 0.148E+02 0.290E+02 -.467E+02 -.148E+02 -.311E+02 0.236E+01 -.319E-01 0.208E+01 -.128E-04 -.272E-05 0.458E-04
-.284E+02 0.269E+02 0.394E+02 0.295E+02 -.284E+02 -.420E+02 -.109E+01 0.152E+01 0.261E+01 0.139E-04 0.311E-05 -.403E-04
-.435E+02 0.119E+02 -.293E+02 0.455E+02 -.121E+02 0.317E+02 -.202E+01 0.207E+00 -.238E+01 0.573E-05 0.352E-04 0.196E-04
0.499E+02 -.188E+02 -.943E+01 -.530E+02 0.196E+02 0.919E+01 0.309E+01 -.782E+00 0.271E+00 0.336E-04 -.795E-05 0.525E-04
-.809E+01 -.243E+02 -.483E+02 0.942E+01 0.254E+02 0.509E+02 -.134E+01 -.119E+01 -.263E+01 -.263E-06 0.156E-04 0.382E-05
-.245E+01 -.178E+02 0.357E+01 0.525E+01 0.216E+02 -.283E+01 -.291E+01 -.394E+01 -.766E+00 0.172E-04 -.386E-04 0.276E-04
0.571E+01 -.303E+02 0.442E+02 -.663E+01 0.317E+02 -.469E+02 0.981E+00 -.148E+01 0.269E+01 0.174E-04 0.811E-05 0.106E-04
-.355E+02 -.364E+02 -.171E+02 0.375E+02 0.382E+02 0.188E+02 -.201E+01 -.178E+01 -.166E+01 -.735E-04 -.144E-04 -.581E-05
0.251E+02 0.494E+01 0.109E+02 -.279E+02 -.875E+01 -.117E+02 0.293E+01 0.396E+01 0.772E+00 0.825E-04 0.361E-04 0.420E-04
-----------------------------------------------------------------------------------------------
-.163E+01 -.921E+01 -.105E+02 0.355E-14 0.764E-13 -.888E-14 0.166E+01 0.923E+01 0.105E+02 0.295E-04 0.514E-03 0.937E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70909 2.28497 4.92738 0.018050 -0.045200 0.019621
5.87308 4.58572 4.10730 0.028398 -0.057147 0.019898
3.14984 3.47941 6.80242 0.017219 0.086124 -0.013356
3.76501 5.69398 5.39353 0.264401 0.130376 -0.183814
3.30313 2.20672 5.76737 -0.057571 -0.023864 0.012437
6.11905 3.00545 4.49989 -0.015834 0.016439 -0.032409
3.00757 5.12211 6.73014 -0.002849 -0.091811 0.010887
5.12210 5.99357 4.49764 -0.228858 -0.080055 0.189975
3.30146 0.96681 6.58745 0.010690 0.022991 -0.011929
2.18221 2.22462 4.78369 0.020061 -0.015453 0.019825
6.62904 2.30538 3.29379 0.014386 0.035006 0.001155
7.08136 2.91313 5.63964 -0.054216 0.047785 -0.050852
1.57202 5.48742 6.60837 -0.010394 0.011054 0.030363
3.63599 5.68146 7.95781 -0.019860 -0.011882 -0.002067
3.17493 8.93385 4.64601 -0.115794 -0.120537 -0.029119
4.67701 6.67298 3.25462 0.055316 -0.053710 -0.016666
6.06752 6.83443 5.28473 -0.021850 -0.000580 0.008553
2.73047 8.33318 4.52879 0.098707 0.150465 0.027500
-----------------------------------------------------------------------------------
total drift: 0.025629 0.012744 -0.003937
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3389997401 eV
energy without entropy= -91.3555152960 energy(sigma->0) = -91.34450493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.219
2 1.235 2.974 0.005 4.214
3 1.239 2.965 0.005 4.209
4 1.234 2.976 0.004 4.214
5 0.672 0.955 0.306 1.934
6 0.670 0.952 0.306 1.929
7 0.673 0.956 0.305 1.934
8 0.672 0.950 0.302 1.923
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 0.151 0.001 0.000 0.152
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 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 159.311
User time (sec): 158.411
System time (sec): 0.900
Elapsed time (sec): 159.847
Maximum memory used (kb): 891960.
Average memory used (kb): N/A
Minor page faults: 139752
Major page faults: 0
Voluntary context switches: 4189