iterations/neb0_image05_iter115_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 01:50:37
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 0.472 0.228 0.490- 5 1.64 6 1.65
2 0.533 0.483 0.429- 6 1.64 8 1.70
3 0.323 0.358 0.671- 7 1.63 5 1.66
4 0.331 0.595 0.535- 18 0.99 7 1.69 8 2.14
5 0.330 0.224 0.573- 9 1.49 10 1.50 1 1.64 3 1.66
6 0.593 0.333 0.449- 11 1.48 12 1.50 2 1.64 1 1.65
7 0.286 0.516 0.677- 14 1.48 13 1.48 3 1.63 4 1.69
8 0.508 0.651 0.428- 16 1.50 17 1.51 15 1.57 2 1.70 4 2.14
9 0.329 0.103 0.660- 5 1.49
10 0.213 0.226 0.480- 5 1.50
11 0.649 0.278 0.323- 6 1.48
12 0.696 0.328 0.559- 6 1.50
13 0.139 0.535 0.685- 7 1.48
14 0.360 0.577 0.789- 7 1.48
15 0.414 0.777 0.442- 8 1.57
16 0.523 0.675 0.280- 8 1.50
17 0.611 0.698 0.529- 8 1.51
18 0.301 0.689 0.532- 4 0.99
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)
0.471601190 0.227919620 0.489700070
0.533229180 0.483296910 0.428615550
0.323142210 0.357612200 0.671006190
0.331341540 0.594835860 0.535213160
0.330441440 0.223883960 0.572654680
0.593120800 0.332543210 0.449447470
0.285788070 0.515658830 0.676844260
0.507926040 0.651145030 0.428127530
0.328963620 0.103034640 0.659503190
0.212702310 0.225769380 0.480286990
0.648944690 0.277872020 0.323355660
0.695533610 0.327735950 0.558725820
0.138789490 0.534889420 0.685260220
0.359999410 0.577076830 0.789437850
0.413947450 0.776609480 0.442277970
0.523276680 0.675129320 0.280379510
0.610610820 0.698215520 0.528608070
0.300727540 0.689289740 0.531613830
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)
0.47160119 0.22791962 0.48970007
0.53322918 0.48329691 0.42861555
0.32314221 0.35761220 0.67100619
0.33134154 0.59483586 0.53521316
0.33044144 0.22388396 0.57265468
0.59312080 0.33254321 0.44944747
0.28578807 0.51565883 0.67684426
0.50792604 0.65114503 0.42812753
0.32896362 0.10303464 0.65950319
0.21270231 0.22576938 0.48028699
0.64894469 0.27787202 0.32335566
0.69553361 0.32773595 0.55872582
0.13878949 0.53488942 0.68526022
0.35999941 0.57707683 0.78943785
0.41394745 0.77660948 0.44227797
0.52327668 0.67512932 0.28037951
0.61061082 0.69821552 0.52860807
0.30072754 0.68928974 0.53161383
position of ions in cartesian coordinates (Angst):
4.71601190 2.27919620 4.89700070
5.33229180 4.83296910 4.28615550
3.23142210 3.57612200 6.71006190
3.31341540 5.94835860 5.35213160
3.30441440 2.23883960 5.72654680
5.93120800 3.32543210 4.49447470
2.85788070 5.15658830 6.76844260
5.07926040 6.51145030 4.28127530
3.28963620 1.03034640 6.59503190
2.12702310 2.25769380 4.80286990
6.48944690 2.77872020 3.23355660
6.95533610 3.27735950 5.58725820
1.38789490 5.34889420 6.85260220
3.59999410 5.77076830 7.89437850
4.13947450 7.76609480 4.42277970
5.23276680 6.75129320 2.80379510
6.10610820 6.98215520 5.28608070
3.00727540 6.89289740 5.31613830
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1351
Maximum index for augmentation-charges 4067 (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 : 632
total energy-change (2. order) : 0.3719503E+03 (-0.1429561E+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 = 1121.86023686
-Hartree energ DENC = -2916.41447558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43890682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00422761
eigenvalues EBANDS = -266.65498695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.95027153 eV
energy without entropy = 371.95449914 energy(sigma->0) = 371.95168073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3677835E+03 (-0.3556197E+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 = 1121.86023686
-Hartree energ DENC = -2916.41447558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43890682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00282243
eigenvalues EBANDS = -634.44549345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.16681508 eV
energy without entropy = 4.16399264 energy(sigma->0) = 4.16587426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9824465E+02 (-0.9787437E+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 = 1121.86023686
-Hartree energ DENC = -2916.41447558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43890682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01184330
eigenvalues EBANDS = -732.69916140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.07783201 eV
energy without entropy = -94.08967531 energy(sigma->0) = -94.08177977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4704953E+01 (-0.4692379E+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 = 1121.86023686
-Hartree energ DENC = -2916.41447558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43890682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -737.40386846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.78278492 eV
energy without entropy = -98.79438237 energy(sigma->0) = -98.78665074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1011645E+00 (-0.1011054E+00)
number of electron 50.0000047 magnetization
augmentation part 2.6567195 magnetization
Broyden mixing:
rms(total) = 0.21799E+01 rms(broyden)= 0.21789E+01
rms(prec ) = 0.26842E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -2916.41447558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43890682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -737.50503262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.88394938 eV
energy without entropy = -98.89554653 energy(sigma->0) = -98.88781509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8327259E+01 (-0.2873199E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1073702 magnetization
Broyden mixing:
rms(total) = 0.11182E+01 rms(broyden)= 0.11179E+01
rms(prec ) = 0.12588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
1.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3015.03756551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92876939
PAW double counting = 3051.02762115 -2989.34956089
entropy T*S EENTRO = 0.01364911
eigenvalues EBANDS = -635.63499138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55669008 eV
energy without entropy = -90.57033919 energy(sigma->0) = -90.56123978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8689207E+00 (-0.1783357E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0222550 magnetization
Broyden mixing:
rms(total) = 0.46874E+00 rms(broyden)= 0.46867E+00
rms(prec ) = 0.57807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
1.1309 1.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3040.67469748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99406771
PAW double counting = 4580.89364880 -4519.31231643
entropy T*S EENTRO = 0.01239923
eigenvalues EBANDS = -611.09625927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68776939 eV
energy without entropy = -89.70016862 energy(sigma->0) = -89.69190246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3897072E+00 (-0.6222089E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0423271 magnetization
Broyden mixing:
rms(total) = 0.15625E+00 rms(broyden)= 0.15624E+00
rms(prec ) = 0.22014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.1534 1.1084 1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3055.55431259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22319503
PAW double counting = 5264.77353370 -5203.18478869
entropy T*S EENTRO = 0.01167560
eigenvalues EBANDS = -597.06275326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29806215 eV
energy without entropy = -89.30973775 energy(sigma->0) = -89.30195402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8222341E-01 (-0.1251308E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0466760 magnetization
Broyden mixing:
rms(total) = 0.44542E-01 rms(broyden)= 0.44519E-01
rms(prec ) = 0.92779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.3796 1.1406 1.1406 1.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3070.54086929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14719161
PAW double counting = 5511.33194102 -5449.78609356
entropy T*S EENTRO = 0.01172367
eigenvalues EBANDS = -582.87512023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21583874 eV
energy without entropy = -89.22756241 energy(sigma->0) = -89.21974663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1135805E-01 (-0.5156618E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0346632 magnetization
Broyden mixing:
rms(total) = 0.34370E-01 rms(broyden)= 0.34356E-01
rms(prec ) = 0.61135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
2.3358 2.3358 0.9122 1.1365 1.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3079.65581026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53051143
PAW double counting = 5562.04499009 -5500.51738009
entropy T*S EENTRO = 0.01194444
eigenvalues EBANDS = -574.11412435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20448068 eV
energy without entropy = -89.21642512 energy(sigma->0) = -89.20846216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1882013E-02 (-0.1197682E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0405931 magnetization
Broyden mixing:
rms(total) = 0.12249E-01 rms(broyden)= 0.12242E-01
rms(prec ) = 0.33533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
2.6974 2.2544 0.9858 1.0699 1.1441 1.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3081.10481601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46338214
PAW double counting = 5497.22878018 -5435.65955933
entropy T*S EENTRO = 0.01188855
eigenvalues EBANDS = -572.64142627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20636269 eV
energy without entropy = -89.21825124 energy(sigma->0) = -89.21032554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1747114E-02 (-0.3399396E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0412177 magnetization
Broyden mixing:
rms(total) = 0.12512E-01 rms(broyden)= 0.12510E-01
rms(prec ) = 0.24516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
2.7418 2.7418 0.9407 1.2684 1.2684 1.1175 1.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3083.72216471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54341762
PAW double counting = 5502.33307428 -5440.75790007
entropy T*S EENTRO = 0.01192156
eigenvalues EBANDS = -570.11184654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20810981 eV
energy without entropy = -89.22003137 energy(sigma->0) = -89.21208366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.5592190E-02 (-0.2686308E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0394117 magnetization
Broyden mixing:
rms(total) = 0.70491E-02 rms(broyden)= 0.70459E-02
rms(prec ) = 0.13017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
3.8643 2.3357 2.3357 0.9301 1.1121 1.1121 0.9944 0.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3085.51613456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55717140
PAW double counting = 5496.32886531 -5434.74843530
entropy T*S EENTRO = 0.01200957
eigenvalues EBANDS = -568.34256646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21370200 eV
energy without entropy = -89.22571156 energy(sigma->0) = -89.21770519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2565032E-02 (-0.8544029E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0386472 magnetization
Broyden mixing:
rms(total) = 0.54571E-02 rms(broyden)= 0.54561E-02
rms(prec ) = 0.89202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7774
4.6768 2.5098 2.3982 1.1927 1.1927 1.0385 0.9069 1.0407 1.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3086.59786071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58914433
PAW double counting = 5504.20443848 -5442.62453301
entropy T*S EENTRO = 0.01200106
eigenvalues EBANDS = -567.29484523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21626703 eV
energy without entropy = -89.22826809 energy(sigma->0) = -89.22026738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2912781E-02 (-0.8524044E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0388680 magnetization
Broyden mixing:
rms(total) = 0.32508E-02 rms(broyden)= 0.32481E-02
rms(prec ) = 0.51921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8002
5.5062 2.6516 2.1832 1.5020 1.0526 1.0526 1.1346 1.1346 0.8926 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3086.81604387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58228572
PAW double counting = 5499.95919815 -5438.37988112
entropy T*S EENTRO = 0.01197234
eigenvalues EBANDS = -567.07209908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21917981 eV
energy without entropy = -89.23115215 energy(sigma->0) = -89.22317059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1123226E-02 (-0.1272480E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0392881 magnetization
Broyden mixing:
rms(total) = 0.23742E-02 rms(broyden)= 0.23738E-02
rms(prec ) = 0.36832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
6.2101 2.8819 2.3890 1.9564 0.9296 1.0665 1.0665 1.1465 1.1465 1.0721
1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3086.75001395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57269691
PAW double counting = 5498.41274185 -5436.83231642
entropy T*S EENTRO = 0.01197650
eigenvalues EBANDS = -567.13077597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22030304 eV
energy without entropy = -89.23227954 energy(sigma->0) = -89.22429521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.1071397E-02 (-0.1730318E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0395387 magnetization
Broyden mixing:
rms(total) = 0.10503E-02 rms(broyden)= 0.10489E-02
rms(prec ) = 0.17310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
6.5269 3.0556 2.3001 2.3001 1.5888 1.0533 1.0533 1.1228 1.1228 0.9127
1.0055 1.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3086.78856681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57054648
PAW double counting = 5500.17174724 -5438.59155067
entropy T*S EENTRO = 0.01198309
eigenvalues EBANDS = -567.09092182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22137443 eV
energy without entropy = -89.23335753 energy(sigma->0) = -89.22536880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4567215E-03 (-0.5203338E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0392701 magnetization
Broyden mixing:
rms(total) = 0.75766E-03 rms(broyden)= 0.75728E-03
rms(prec ) = 0.10849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9411
7.1144 3.5737 2.5433 2.2222 1.0593 1.0593 1.4480 1.0805 1.0805 0.9442
0.9442 1.0821 1.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3086.77934786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57023416
PAW double counting = 5501.33504749 -5439.75544958
entropy T*S EENTRO = 0.01198454
eigenvalues EBANDS = -567.09968796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22183116 eV
energy without entropy = -89.23381569 energy(sigma->0) = -89.22582600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1051791E-03 (-0.8094825E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0392738 magnetization
Broyden mixing:
rms(total) = 0.42173E-03 rms(broyden)= 0.42166E-03
rms(prec ) = 0.62754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9637
7.2455 3.8551 2.5823 2.0588 1.6870 1.6870 1.0583 1.0583 1.1320 1.1320
1.0884 0.9292 0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3086.78184587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57001618
PAW double counting = 5501.36854053 -5439.78880610
entropy T*S EENTRO = 0.01198078
eigenvalues EBANDS = -567.09720990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22193634 eV
energy without entropy = -89.23391712 energy(sigma->0) = -89.22592993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1052439E-03 (-0.2387841E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0393735 magnetization
Broyden mixing:
rms(total) = 0.66581E-03 rms(broyden)= 0.66540E-03
rms(prec ) = 0.86007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9984
7.5328 4.5609 2.6203 2.6203 1.9899 1.4623 1.0707 1.0707 1.1154 1.1154
0.9080 0.9812 0.9812 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3086.76957680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56968430
PAW double counting = 5500.78792689 -5439.20801358
entropy T*S EENTRO = 0.01197559
eigenvalues EBANDS = -567.10942603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22204158 eV
energy without entropy = -89.23401716 energy(sigma->0) = -89.22603344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2755217E-04 (-0.4513501E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0393189 magnetization
Broyden mixing:
rms(total) = 0.37410E-03 rms(broyden)= 0.37406E-03
rms(prec ) = 0.48014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9725
7.7228 4.6736 2.8451 2.4788 2.0122 1.4937 1.1138 1.1138 1.0194 1.0194
1.1128 1.1128 0.9891 0.9891 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3086.77132021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56986108
PAW double counting = 5500.96290148 -5439.38311730
entropy T*S EENTRO = 0.01197910
eigenvalues EBANDS = -567.10776134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22206913 eV
energy without entropy = -89.23404824 energy(sigma->0) = -89.22606217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6725476E-05 (-0.5348049E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0393189 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.86023686
-Hartree energ DENC = -3086.77587413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57011385
PAW double counting = 5501.09844788 -5439.51875416
entropy T*S EENTRO = 0.01198139
eigenvalues EBANDS = -567.10337873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22207586 eV
energy without entropy = -89.23405724 energy(sigma->0) = -89.22606965
--------------------------------------------------------------------------------------------------------
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 -79.5016 2 -79.0495 3 -80.0375 4 -80.9319 5 -93.2500
6 -92.8330 7 -93.6281 8 -92.7839 9 -39.7795 10 -39.7576
11 -39.3550 12 -39.3603 13 -40.1314 14 -40.1194 15 -38.6388
16 -38.9737 17 -39.1684 18 -44.5321
E-fermi : -5.0383 XC(G=0): -2.5982 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3286 2.00000
2 -24.2088 2.00000
3 -23.5768 2.00000
4 -22.8889 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.721 20.516 0.058 0.028 -0.017 -0.073 -0.035 0.022
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-0.022 0.028 0.014 -10.210 0.057 -0.019 12.605 -0.076
0.013 -0.017 -0.044 0.057 -10.303 0.059 -0.076 12.730
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total augmentation occupancy for first ion, spin component: 1
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0.160 0.148 2.284 -0.032 0.083 0.293 -0.020 0.060
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-0.018 -0.008 0.060 -0.078 0.404 0.017 -0.022 0.075
------------------------ 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 85.54974 1350.83659 -314.52816 -94.86284 -120.83524 -664.76394
Hartree 833.08337 1713.14233 540.53974 -54.65023 -80.06353 -464.43727
E(xc) -204.07373 -203.08222 -204.41537 -0.04197 -0.18290 -0.61307
Local -1505.05384 -3605.08416 -822.67055 143.02932 196.35577 1112.85982
n-local 13.38606 15.84513 14.95090 -2.51465 0.63568 2.62692
augment 8.02141 5.68430 8.28714 0.82841 0.09983 0.34998
Kinetic 758.76487 709.96241 767.82848 9.29063 3.67917 12.25002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7890747 -5.1625633 -2.4747737 1.0786667 -0.3112126 -1.7275407
in kB -4.4685923 -8.2713418 -3.9650264 1.7282153 -0.4986179 -2.7678266
external PRESSURE = -5.5683202 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
-----------------------------------------------------------------------------------------------
-.535E+02 0.198E+03 0.691E+02 0.589E+02 -.217E+03 -.781E+02 -.573E+01 0.185E+02 0.909E+01 0.267E-03 -.124E-02 -.724E-03
-.103E+03 -.405E+02 0.116E+03 0.970E+02 0.423E+02 -.122E+03 0.642E+01 -.191E+01 0.527E+01 -.281E-03 0.489E-03 -.524E-03
0.658E+02 0.708E+02 -.190E+03 -.590E+02 -.789E+02 0.207E+03 -.680E+01 0.810E+01 -.177E+02 -.785E-06 -.246E-03 0.473E-03
0.105E+03 -.104E+03 0.408E+02 -.935E+02 0.847E+02 -.611E+02 -.121E+02 0.199E+02 0.205E+02 -.401E-04 -.100E-03 -.721E-03
0.117E+03 0.148E+03 -.101E+02 -.119E+03 -.150E+03 0.931E+01 0.175E+01 0.263E+01 0.775E+00 0.333E-03 -.235E-04 -.208E-03
-.176E+03 0.616E+02 0.461E+02 0.179E+03 -.626E+02 -.468E+02 -.344E+01 0.122E+01 0.656E+00 -.492E-03 0.275E-03 -.297E-03
0.980E+02 -.797E+02 -.143E+03 -.100E+03 0.807E+02 0.147E+03 0.196E+01 -.127E+01 -.312E+01 0.544E-04 -.969E-04 -.324E-04
-.556E+02 -.146E+03 0.616E+02 0.625E+02 0.153E+03 -.652E+02 -.664E+01 -.724E+01 0.360E+01 0.440E-04 -.480E-03 -.215E-03
0.101E+02 0.420E+02 -.280E+02 -.101E+02 -.445E+02 0.298E+02 0.970E-02 0.260E+01 -.185E+01 0.509E-05 -.123E-03 0.406E-05
0.450E+02 0.167E+02 0.272E+02 -.473E+02 -.167E+02 -.291E+02 0.246E+01 -.222E-01 0.193E+01 -.730E-04 -.300E-04 -.102E-03
-.308E+02 0.207E+02 0.420E+02 0.321E+02 -.218E+02 -.448E+02 -.118E+01 0.120E+01 0.271E+01 0.667E-04 -.119E-03 -.132E-03
-.462E+02 0.826E+01 -.269E+02 0.482E+02 -.826E+01 0.291E+02 -.211E+01 0.124E+00 -.225E+01 0.113E-03 -.389E-04 0.351E-04
0.511E+02 -.119E+02 -.167E+02 -.543E+02 0.123E+02 0.170E+02 0.319E+01 -.379E+00 -.177E+00 -.117E-03 0.828E-06 0.390E-04
-.113E+02 -.242E+02 -.485E+02 0.129E+02 0.256E+02 0.511E+02 -.164E+01 -.133E+01 -.248E+01 0.474E-04 0.780E-04 0.118E-03
0.808E+01 -.443E+02 0.125E+02 -.919E+01 0.461E+02 -.125E+02 0.118E+01 -.212E+01 -.303E-01 0.198E-04 0.115E-03 -.545E-04
-.937E+01 -.212E+02 0.463E+02 0.994E+01 0.216E+02 -.492E+02 -.226E+00 -.514E+00 0.292E+01 0.499E-04 0.608E-04 -.744E-04
-.378E+02 -.286E+02 -.209E+02 0.397E+02 0.294E+02 0.225E+02 -.197E+01 -.954E+00 -.198E+01 -.642E-05 0.687E-04 -.352E-04
0.455E+02 -.967E+02 0.346E+01 -.476E+02 0.104E+03 -.412E+01 0.222E+01 -.734E+01 0.529E+00 0.348E-04 -.120E-04 -.392E-04
-----------------------------------------------------------------------------------------------
0.227E+02 -.312E+02 -.184E+02 0.639E-13 0.000E+00 0.391E-13 -.227E+02 0.312E+02 0.184E+02 0.250E-04 -.142E-02 -.249E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71601 2.27920 4.89700 -0.283497 -0.077549 0.092048
5.33229 4.83297 4.28616 0.074833 -0.073185 0.045393
3.23142 3.57612 6.71006 -0.041179 -0.028509 -0.156499
3.31342 5.94836 5.35213 -0.338184 0.438377 0.054065
3.30441 2.23884 5.72655 0.171164 0.048225 -0.029966
5.93121 3.32543 4.49447 -0.138525 0.302176 -0.051529
2.85788 5.15659 6.76844 -0.181724 -0.284794 0.436866
5.07926 6.51145 4.28128 0.229992 0.224996 -0.030635
3.28964 1.03035 6.59503 -0.009480 0.071414 -0.005159
2.12702 2.25769 4.80287 0.132773 0.008484 0.029880
6.48945 2.77872 3.23356 0.069300 0.096776 -0.099597
6.95534 3.27736 5.58726 -0.085907 0.122389 -0.063086
1.38789 5.34889 6.85260 -0.066583 0.036748 0.090078
3.59999 5.77077 7.89438 -0.006756 0.009585 0.082796
4.13947 7.76609 4.42278 0.076589 -0.252229 -0.034619
5.23277 6.75129 2.80380 0.346690 -0.117137 0.108726
6.10611 6.98216 5.28608 -0.031474 -0.113217 -0.340653
3.00728 6.89290 5.31614 0.081969 -0.412551 -0.128107
-----------------------------------------------------------------------------------
total drift: -0.010197 0.025582 0.008974
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2220758566 eV
energy without entropy= -89.2340572432 energy(sigma->0) = -89.22606965
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.969 0.004 4.205
3 1.236 2.972 0.005 4.214
4 1.253 2.944 0.010 4.207
5 0.672 0.950 0.299 1.920
6 0.668 0.950 0.308 1.925
7 0.679 0.964 0.294 1.936
8 0.661 0.888 0.214 1.763
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
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 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.149
18 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 9.14 15.62 1.14 25.90
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 158.940
User time (sec): 158.196
System time (sec): 0.744
Elapsed time (sec): 159.258
Maximum memory used (kb): 890492.
Average memory used (kb): N/A
Minor page faults: 140133
Major page faults: 0
Voluntary context switches: 4178