iterations/neb0_image08_iter178_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 04:47:31
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- 6 1.64 5 1.64
2 0.589 0.458 0.412- 6 1.64 8 1.64
3 0.314 0.348 0.680- 7 1.64 5 1.65
4 0.377 0.569 0.538- 8 1.64 7 1.65
5 0.330 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.673- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.512 0.598 0.450- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.331 0.097 0.659- 5 1.48
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.290 0.564- 6 1.49
13 0.157 0.550 0.661- 7 1.48
14 0.363 0.568 0.795- 7 1.48
15 0.315 0.896 0.468- 18 0.74
16 0.469 0.664 0.325- 8 1.48
17 0.606 0.684 0.528- 8 1.49
18 0.272 0.837 0.452- 15 0.74
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)
0.471047660 0.227916830 0.493092090
0.589345590 0.458129530 0.411740920
0.313917020 0.347985290 0.680392440
0.377163530 0.569110620 0.538484000
0.329934110 0.220826840 0.576794850
0.612147570 0.299976670 0.450129070
0.300555050 0.511716160 0.672514700
0.512297900 0.598277070 0.449675990
0.330791430 0.097235850 0.658868080
0.218243460 0.221687710 0.477916290
0.663251330 0.230869710 0.329185330
0.708270680 0.290295250 0.563737780
0.157471780 0.549613040 0.661368540
0.363482380 0.567944720 0.794540660
0.314970290 0.895725090 0.468394030
0.469109200 0.664223910 0.324640510
0.605633150 0.684152900 0.527643890
0.272454120 0.836830670 0.451938620
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)
0.47104766 0.22791683 0.49309209
0.58934559 0.45812953 0.41174092
0.31391702 0.34798529 0.68039244
0.37716353 0.56911062 0.53848400
0.32993411 0.22082684 0.57679485
0.61214757 0.29997667 0.45012907
0.30055505 0.51171616 0.67251470
0.51229790 0.59827707 0.44967599
0.33079143 0.09723585 0.65886808
0.21824346 0.22168771 0.47791629
0.66325133 0.23086971 0.32918533
0.70827068 0.29029525 0.56373778
0.15747178 0.54961304 0.66136854
0.36348238 0.56794472 0.79454066
0.31497029 0.89572509 0.46839403
0.46910920 0.66422391 0.32464051
0.60563315 0.68415290 0.52764389
0.27245412 0.83683067 0.45193862
position of ions in cartesian coordinates (Angst):
4.71047660 2.27916830 4.93092090
5.89345590 4.58129530 4.11740920
3.13917020 3.47985290 6.80392440
3.77163530 5.69110620 5.38484000
3.29934110 2.20826840 5.76794850
6.12147570 2.99976670 4.50129070
3.00555050 5.11716160 6.72514700
5.12297900 5.98277070 4.49675990
3.30791430 0.97235850 6.58868080
2.18243460 2.21687710 4.77916290
6.63251330 2.30869710 3.29185330
7.08270680 2.90295250 5.63737780
1.57471780 5.49613040 6.61368540
3.63482380 5.67944720 7.94540660
3.14970290 8.95725090 4.68394030
4.69109200 6.64223910 3.24640510
6.05633150 6.84152900 5.27643890
2.72454120 8.36830670 4.51938620
--------------------------------------------------------------------------------------------------------
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 1348
Maximum index for augmentation-charges 4052 (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) : 0.3739697E+03 (-0.1428210E+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 = 1069.84507377
-Hartree energ DENC = -2861.05528676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06962292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00739322
eigenvalues EBANDS = -267.62195843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.96966271 eV
energy without entropy = 373.96226949 energy(sigma->0) = 373.96719830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3704242E+03 (-0.3582505E+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 = 1069.84507377
-Hartree energ DENC = -2861.05528676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06962292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00169233
eigenvalues EBANDS = -638.04041256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.54550769 eV
energy without entropy = 3.54381537 energy(sigma->0) = 3.54494358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003033E+03 (-0.9999844E+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 = 1069.84507377
-Hartree energ DENC = -2861.05528676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06962292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01484911
eigenvalues EBANDS = -738.35689896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75782192 eV
energy without entropy = -96.77267104 energy(sigma->0) = -96.76277163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4502889E+01 (-0.4490142E+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 = 1069.84507377
-Hartree energ DENC = -2861.05528676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06962292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01782793
eigenvalues EBANDS = -742.86276701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26071116 eV
energy without entropy = -101.27853909 energy(sigma->0) = -101.26665380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8833738E-01 (-0.8827959E-01)
number of electron 50.0000144 magnetization
augmentation part 2.7017741 magnetization
Broyden mixing:
rms(total) = 0.22720E+01 rms(broyden)= 0.22711E+01
rms(prec ) = 0.27755E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -2861.05528676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06962292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01749879
eigenvalues EBANDS = -742.95077525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34904854 eV
energy without entropy = -101.36654733 energy(sigma->0) = -101.35488147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8684876E+01 (-0.3093581E+01)
number of electron 50.0000122 magnetization
augmentation part 2.1328547 magnetization
Broyden mixing:
rms(total) = 0.11893E+01 rms(broyden)= 0.11889E+01
rms(prec ) = 0.13221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
1.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -2962.99820724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91855551
PAW double counting = 3157.51840458 -3095.91219155
entropy T*S EENTRO = 0.02024933
eigenvalues EBANDS = -637.69120772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66417212 eV
energy without entropy = -92.68442145 energy(sigma->0) = -92.67092190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8756725E+00 (-0.1725671E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0473514 magnetization
Broyden mixing:
rms(total) = 0.47922E+00 rms(broyden)= 0.47915E+00
rms(prec ) = 0.58285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
1.1145 1.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -2989.45903799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11134421
PAW double counting = 4874.04549714 -4812.56596185
entropy T*S EENTRO = 0.01705430
eigenvalues EBANDS = -612.41762041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78849964 eV
energy without entropy = -91.80555394 energy(sigma->0) = -91.79418441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3765520E+00 (-0.5480357E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0660815 magnetization
Broyden mixing:
rms(total) = 0.16103E+00 rms(broyden)= 0.16102E+00
rms(prec ) = 0.21949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1929 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3005.12029217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42448937
PAW double counting = 5647.09041630 -5585.62441555
entropy T*S EENTRO = 0.01481770
eigenvalues EBANDS = -597.67718829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41194768 eV
energy without entropy = -91.42676538 energy(sigma->0) = -91.41688691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7967775E-01 (-0.1299904E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0683913 magnetization
Broyden mixing:
rms(total) = 0.42116E-01 rms(broyden)= 0.42095E-01
rms(prec ) = 0.84374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
2.4364 1.0982 1.0982 1.6933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3020.70318043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42131516
PAW double counting = 5944.46017939 -5883.04744179
entropy T*S EENTRO = 0.01467351
eigenvalues EBANDS = -582.95804074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33226993 eV
energy without entropy = -91.34694344 energy(sigma->0) = -91.33716110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8058366E-02 (-0.4422414E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0578074 magnetization
Broyden mixing:
rms(total) = 0.29957E-01 rms(broyden)= 0.29945E-01
rms(prec ) = 0.52300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
2.4931 2.4931 0.9540 1.1667 1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3030.55582770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81073163
PAW double counting = 5957.70430768 -5896.30673195
entropy T*S EENTRO = 0.01515969
eigenvalues EBANDS = -573.47207588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32421156 eV
energy without entropy = -91.33937125 energy(sigma->0) = -91.32926479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4699254E-02 (-0.1279285E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0648572 magnetization
Broyden mixing:
rms(total) = 0.14025E-01 rms(broyden)= 0.14017E-01
rms(prec ) = 0.29143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
2.8182 1.9516 1.9516 0.9541 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3031.71068613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71668297
PAW double counting = 5877.40335614 -5815.95898601
entropy T*S EENTRO = 0.01510234
eigenvalues EBANDS = -572.27460508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32891082 eV
energy without entropy = -91.34401315 energy(sigma->0) = -91.33394493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3022921E-02 (-0.2839664E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0650406 magnetization
Broyden mixing:
rms(total) = 0.10253E-01 rms(broyden)= 0.10252E-01
rms(prec ) = 0.18490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
3.4940 2.4687 2.1045 1.1579 1.1579 0.9813 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3034.67816969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82078698
PAW double counting = 5898.22617541 -5836.78014178
entropy T*S EENTRO = 0.01506305
eigenvalues EBANDS = -569.41587266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33193374 eV
energy without entropy = -91.34699678 energy(sigma->0) = -91.33695475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3337080E-02 (-0.1354709E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0630408 magnetization
Broyden mixing:
rms(total) = 0.44212E-02 rms(broyden)= 0.44186E-02
rms(prec ) = 0.89631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7996
3.9694 2.4232 2.2354 0.9429 1.2188 1.2188 1.1942 1.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3036.22873848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83387856
PAW double counting = 5896.10861601 -5834.66269236
entropy T*S EENTRO = 0.01513915
eigenvalues EBANDS = -567.88169868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33527082 eV
energy without entropy = -91.35040997 energy(sigma->0) = -91.34031720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3311710E-02 (-0.7782470E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0632389 magnetization
Broyden mixing:
rms(total) = 0.36719E-02 rms(broyden)= 0.36695E-02
rms(prec ) = 0.59668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
5.3015 2.6528 2.2848 1.4422 0.9272 1.1127 1.1127 1.0612 1.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3036.71176883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83129939
PAW double counting = 5899.20834876 -5837.76248436
entropy T*S EENTRO = 0.01520946
eigenvalues EBANDS = -567.39941191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33858253 eV
energy without entropy = -91.35379199 energy(sigma->0) = -91.34365235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1124211E-02 (-0.2186447E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0623213 magnetization
Broyden mixing:
rms(total) = 0.34500E-02 rms(broyden)= 0.34492E-02
rms(prec ) = 0.49403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
5.7947 2.7236 2.0290 2.0290 1.1385 1.1385 0.9464 0.9464 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3036.98911543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84091319
PAW double counting = 5903.40421354 -5841.96111112
entropy T*S EENTRO = 0.01519684
eigenvalues EBANDS = -567.13002873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33970674 eV
energy without entropy = -91.35490358 energy(sigma->0) = -91.34477235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1150119E-02 (-0.2555965E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0631028 magnetization
Broyden mixing:
rms(total) = 0.12414E-02 rms(broyden)= 0.12387E-02
rms(prec ) = 0.22754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0033
6.8178 3.2070 2.5496 1.9634 1.1671 1.1671 1.2497 0.9455 0.9455 1.0119
1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3036.89532042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82968697
PAW double counting = 5897.82715843 -5836.38177683
entropy T*S EENTRO = 0.01515887
eigenvalues EBANDS = -567.21598886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34085686 eV
energy without entropy = -91.35601573 energy(sigma->0) = -91.34590982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.6977840E-03 (-0.6467030E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0631889 magnetization
Broyden mixing:
rms(total) = 0.13616E-02 rms(broyden)= 0.13614E-02
rms(prec ) = 0.17980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0365
7.0788 3.5709 2.5947 2.1192 1.8315 1.0547 1.0547 1.1489 1.1489 0.9527
0.9527 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3036.90298112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82942793
PAW double counting = 5898.71239599 -5837.26714976
entropy T*S EENTRO = 0.01516102
eigenvalues EBANDS = -567.20863368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34155464 eV
energy without entropy = -91.35671566 energy(sigma->0) = -91.34660832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2756297E-03 (-0.4796999E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0631940 magnetization
Broyden mixing:
rms(total) = 0.79459E-03 rms(broyden)= 0.79399E-03
rms(prec ) = 0.10052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0193
7.1922 3.9426 2.5121 2.5121 1.8238 1.0456 1.0456 1.1534 1.1534 1.0164
1.0164 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3036.85558403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82709866
PAW double counting = 5897.76638020 -5836.32066698
entropy T*S EENTRO = 0.01517718
eigenvalues EBANDS = -567.25446027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34183027 eV
energy without entropy = -91.35700746 energy(sigma->0) = -91.34688933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6804934E-04 (-0.1001675E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0630696 magnetization
Broyden mixing:
rms(total) = 0.52847E-03 rms(broyden)= 0.52835E-03
rms(prec ) = 0.66431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0607
7.6873 4.4671 2.7114 2.5283 1.6830 1.6830 1.0337 1.0337 1.1732 1.1732
0.9731 0.9731 0.8653 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3036.86578461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82769505
PAW double counting = 5898.21599421 -5836.77061385
entropy T*S EENTRO = 0.01517873
eigenvalues EBANDS = -567.24459283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34189832 eV
energy without entropy = -91.35707705 energy(sigma->0) = -91.34695790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.3351184E-04 (-0.6585256E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0629335 magnetization
Broyden mixing:
rms(total) = 0.37830E-03 rms(broyden)= 0.37811E-03
rms(prec ) = 0.48281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0157
7.7166 4.6488 2.6467 2.6467 1.8738 1.4942 1.0456 1.0456 1.1551 1.1551
0.9597 0.9597 0.9441 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3036.87948735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82856759
PAW double counting = 5898.81542895 -5837.37030772
entropy T*S EENTRO = 0.01517661
eigenvalues EBANDS = -567.23153488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34193183 eV
energy without entropy = -91.35710844 energy(sigma->0) = -91.34699070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1188392E-04 (-0.2290769E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0629485 magnetization
Broyden mixing:
rms(total) = 0.15984E-03 rms(broyden)= 0.15973E-03
rms(prec ) = 0.20870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0325
7.8837 4.8556 2.7556 2.7556 1.9909 1.6794 1.0559 1.0559 1.2945 1.2945
1.1456 1.1456 0.9132 0.9132 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3036.87050333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82821672
PAW double counting = 5898.59530731 -5837.15003571
entropy T*S EENTRO = 0.01517129
eigenvalues EBANDS = -567.24032497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34194372 eV
energy without entropy = -91.35711501 energy(sigma->0) = -91.34700081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.7298399E-05 (-0.2420005E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0629485 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.84507377
-Hartree energ DENC = -3036.86554093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82797979
PAW double counting = 5898.48161686 -5837.03624858
entropy T*S EENTRO = 0.01516990
eigenvalues EBANDS = -567.24515302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34195102 eV
energy without entropy = -91.35712091 energy(sigma->0) = -91.34700765
--------------------------------------------------------------------------------------------------------
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 -79.7165 2 -79.7138 3 -79.7379 4 -79.7492 5 -93.1584
6 -93.1479 7 -93.1739 8 -93.1506 9 -39.6993 10 -39.6581
11 -39.6666 12 -39.6415 13 -39.7188 14 -39.7310 15 -40.4827
16 -39.7060 17 -39.6593 18 -40.4855
E-fermi : -5.7157 XC(G=0): -2.6022 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3298 2.00000
2 -23.8227 2.00000
3 -23.7769 2.00000
4 -23.2563 2.00000
5 -14.3069 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-0.020 0.025 0.011 -10.253 0.061 -0.015 12.665 -0.082
-0.000 0.000 -0.038 0.061 -10.360 0.050 -0.082 12.809
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.052 -0.083 0.427 0.015 -0.023 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 230.21480 1161.56420 -321.93598 -20.59066 -45.81018 -728.71366
Hartree 903.72109 1626.17161 506.97848 -24.32989 -34.50153 -474.36910
E(xc) -204.49973 -204.04388 -204.88149 0.11023 -0.00252 -0.61506
Local -1709.90483 -3346.59337 -775.96005 49.05195 80.35740 1179.87839
n-local 14.49456 14.32970 15.21592 -0.82989 0.01536 0.98542
augment 7.57298 7.01929 7.97696 -0.01479 0.01669 0.75496
Kinetic 747.69167 731.63820 762.00380 -3.43660 0.06762 22.17042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1763829 -2.3812011 -3.0693094 -0.0396403 0.1428397 0.0913804
in kB -5.0891286 -3.8151065 -4.9175779 -0.0635108 0.2288545 0.1464076
external PRESSURE = -4.6072710 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
-----------------------------------------------------------------------------------------------
-.292E+02 0.176E+03 0.632E+02 0.291E+02 -.189E+03 -.714E+02 0.238E-01 0.129E+02 0.822E+01 0.152E-03 0.282E-03 0.239E-03
-.157E+03 -.518E+02 0.141E+03 0.167E+03 0.552E+02 -.156E+03 -.105E+02 -.339E+01 0.152E+02 0.181E-03 0.983E-04 -.254E-03
0.934E+02 0.648E+02 -.195E+03 -.937E+02 -.722E+02 0.217E+03 0.317E+00 0.737E+01 -.216E+02 -.106E-03 0.352E-04 0.112E-03
0.892E+02 -.146E+03 0.235E+02 -.101E+03 0.152E+03 -.323E+02 0.118E+02 -.579E+01 0.895E+01 0.292E-04 0.199E-03 0.214E-03
0.113E+03 0.141E+03 -.671E+01 -.115E+03 -.143E+03 0.645E+01 0.257E+01 0.242E+01 0.210E+00 -.875E-03 -.205E-04 0.669E-03
-.163E+03 0.885E+02 0.356E+02 0.166E+03 -.902E+02 -.357E+02 -.322E+01 0.162E+01 0.364E-01 0.780E-03 0.924E-03 -.377E-03
0.101E+03 -.985E+02 -.131E+03 -.102E+03 0.100E+03 0.133E+03 0.164E+01 -.164E+01 -.250E+01 0.724E-04 0.522E-04 0.682E-04
-.648E+02 -.158E+03 0.651E+02 0.659E+02 0.161E+03 -.659E+02 -.110E+01 -.337E+01 0.962E+00 0.134E-03 -.321E-03 -.644E-04
0.939E+01 0.425E+02 -.279E+02 -.938E+01 -.452E+02 0.297E+02 -.228E-01 0.268E+01 -.179E+01 -.483E-04 -.582E-04 0.591E-04
0.442E+02 0.149E+02 0.292E+02 -.465E+02 -.149E+02 -.312E+02 0.235E+01 -.632E-02 0.210E+01 -.593E-04 -.559E-05 0.310E-04
-.283E+02 0.268E+02 0.396E+02 0.294E+02 -.283E+02 -.422E+02 -.110E+01 0.150E+01 0.263E+01 0.450E-04 0.149E-04 -.628E-04
-.436E+02 0.122E+02 -.294E+02 0.456E+02 -.123E+02 0.318E+02 -.203E+01 0.213E+00 -.239E+01 0.433E-04 0.488E-04 0.225E-04
0.497E+02 -.191E+02 -.960E+01 -.529E+02 0.200E+02 0.934E+01 0.309E+01 -.820E+00 0.240E+00 0.105E-04 0.260E-05 0.559E-04
-.817E+01 -.245E+02 -.483E+02 0.956E+01 0.257E+02 0.510E+02 -.136E+01 -.121E+01 -.264E+01 0.388E-05 0.299E-04 0.233E-04
-.218E+01 -.173E+02 0.196E+01 0.522E+01 0.215E+02 -.778E+00 -.292E+01 -.405E+01 -.113E+01 0.190E-04 -.264E-04 0.204E-04
0.564E+01 -.302E+02 0.447E+02 -.660E+01 0.317E+02 -.476E+02 0.960E+00 -.146E+01 0.275E+01 0.314E-04 0.142E-04 -.243E-04
-.352E+02 -.368E+02 -.169E+02 0.372E+02 0.386E+02 0.186E+02 -.199E+01 -.183E+01 -.165E+01 -.443E-04 -.987E-05 -.630E-05
0.247E+02 0.577E+01 0.123E+02 -.277E+02 -.100E+02 -.135E+02 0.294E+01 0.407E+01 0.114E+01 0.529E-04 0.157E-04 0.273E-04
-----------------------------------------------------------------------------------------------
-.148E+01 -.923E+01 -.872E+01 0.497E-13 0.133E-12 0.142E-13 0.150E+01 0.925E+01 0.873E+01 0.422E-03 0.128E-02 0.753E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71048 2.27917 4.93092 -0.021627 0.025879 0.027904
5.89346 4.58130 4.11741 -0.049321 0.009608 0.024055
3.13917 3.47985 6.80392 0.034709 -0.038026 -0.067615
3.77164 5.69111 5.38484 -0.059325 -0.044235 0.101579
3.29934 2.20827 5.76795 0.036658 -0.071440 -0.051849
6.12148 2.99977 4.50129 -0.007675 -0.046708 -0.011747
3.00555 5.11716 6.72515 0.071148 0.141204 -0.120707
5.12298 5.98277 4.49676 0.028135 -0.034581 0.110737
3.30791 0.97236 6.58868 -0.016967 -0.015603 0.020389
2.18243 2.21688 4.77916 0.021920 0.002996 0.034794
6.63251 2.30870 3.29185 0.004029 -0.000433 -0.013542
7.08271 2.90295 5.63738 -0.020385 0.021912 -0.005469
1.57472 5.49613 6.61369 -0.040319 0.005411 -0.012699
3.63482 5.67945 7.94541 0.027429 0.011134 0.061413
3.14970 8.95725 4.68394 0.116179 0.186900 0.046464
4.69109 6.64224 3.24641 -0.002809 0.009542 -0.119439
6.05633 6.84153 5.27644 0.007826 0.001788 0.026492
2.72454 8.36831 4.51939 -0.129604 -0.165346 -0.050761
-----------------------------------------------------------------------------------
total drift: 0.022039 0.021127 0.005594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3419510158 eV
energy without entropy= -91.3571209125 energy(sigma->0) = -91.34700765
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.217
2 1.236 2.974 0.005 4.215
3 1.239 2.966 0.006 4.211
4 1.234 2.977 0.005 4.215
5 0.672 0.955 0.305 1.932
6 0.671 0.955 0.307 1.933
7 0.674 0.957 0.305 1.935
8 0.672 0.956 0.307 1.936
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
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): 158.215
User time (sec): 157.479
System time (sec): 0.736
Elapsed time (sec): 158.378
Maximum memory used (kb): 882768.
Average memory used (kb): N/A
Minor page faults: 139138
Major page faults: 0
Voluntary context switches: 2996