iterations/neb0_image06_iter217_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 06:37:23
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 0.475 0.227 0.486- 6 1.64 5 1.65
2 0.574 0.477 0.473- 6 1.63 8 1.63
3 0.299 0.353 0.652- 7 1.64 5 1.64
4 0.330 0.577 0.505- 7 1.66 8 1.72
5 0.331 0.217 0.565- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.608 0.319 0.459- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.285 0.516 0.653- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.488 0.613 0.448- 16 1.48 17 1.51 2 1.63 4 1.72
9 0.335 0.105 0.663- 5 1.49
10 0.225 0.198 0.463- 5 1.49
11 0.654 0.294 0.320- 6 1.49
12 0.713 0.294 0.562- 6 1.49
13 0.145 0.546 0.696- 7 1.49
14 0.382 0.577 0.747- 7 1.48
15 0.389 0.810 0.528- 18 0.76
16 0.469 0.654 0.306- 8 1.48
17 0.588 0.713 0.502- 8 1.51
18 0.322 0.782 0.504- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.475143850 0.227345280 0.486176510
0.573553990 0.477417050 0.472772560
0.298773930 0.352902860 0.652026820
0.330029800 0.576608500 0.504730530
0.330851120 0.217049990 0.565291040
0.608066010 0.319016630 0.459067160
0.285099370 0.516368010 0.652687190
0.487752170 0.613447660 0.447553620
0.334999570 0.105114440 0.663088770
0.224554000 0.197575880 0.462903320
0.653648370 0.294006740 0.319929420
0.712637010 0.293793710 0.561780120
0.145247610 0.546093670 0.696207910
0.381514800 0.577050440 0.746841520
0.388984970 0.810130290 0.527543560
0.469319820 0.653665490 0.306157360
0.587628190 0.712937680 0.502189060
0.322281360 0.781993580 0.504111620
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)
0.47514385 0.22734528 0.48617651
0.57355399 0.47741705 0.47277256
0.29877393 0.35290286 0.65202682
0.33002980 0.57660850 0.50473053
0.33085112 0.21704999 0.56529104
0.60806601 0.31901663 0.45906716
0.28509937 0.51636801 0.65268719
0.48775217 0.61344766 0.44755362
0.33499957 0.10511444 0.66308877
0.22455400 0.19757588 0.46290332
0.65364837 0.29400674 0.31992942
0.71263701 0.29379371 0.56178012
0.14524761 0.54609367 0.69620791
0.38151480 0.57705044 0.74684152
0.38898497 0.81013029 0.52754356
0.46931982 0.65366549 0.30615736
0.58762819 0.71293768 0.50218906
0.32228136 0.78199358 0.50411162
position of ions in cartesian coordinates (Angst):
4.75143850 2.27345280 4.86176510
5.73553990 4.77417050 4.72772560
2.98773930 3.52902860 6.52026820
3.30029800 5.76608500 5.04730530
3.30851120 2.17049990 5.65291040
6.08066010 3.19016630 4.59067160
2.85099370 5.16368010 6.52687190
4.87752170 6.13447660 4.47553620
3.34999570 1.05114440 6.63088770
2.24554000 1.97575880 4.62903320
6.53648370 2.94006740 3.19929420
7.12637010 2.93793710 5.61780120
1.45247610 5.46093670 6.96207910
3.81514800 5.77050440 7.46841520
3.88984970 8.10130290 5.27543560
4.69319820 6.53665490 3.06157360
5.87628190 7.12937680 5.02189060
3.22281360 7.81993580 5.04111620
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
Maximum index for augmentation-charges 4064 (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 : 640
total energy-change (2. order) : 0.3708341E+03 (-0.1434955E+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 = 1150.20850273
-Hartree energ DENC = -2941.66513657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43184664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00625263
eigenvalues EBANDS = -270.85970784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.83407032 eV
energy without entropy = 370.84032295 energy(sigma->0) = 370.83615453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3665259E+03 (-0.3545007E+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 = 1150.20850273
-Hartree energ DENC = -2941.66513657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43184664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00167606
eigenvalues EBANDS = -637.39354267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.30816419 eV
energy without entropy = 4.30648813 energy(sigma->0) = 4.30760551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9990576E+02 (-0.9956137E+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 = 1150.20850273
-Hartree energ DENC = -2941.66513657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43184664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723701
eigenvalues EBANDS = -737.31486062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59759281 eV
energy without entropy = -95.61482982 energy(sigma->0) = -95.60333848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4756383E+01 (-0.4741790E+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 = 1150.20850273
-Hartree energ DENC = -2941.66513657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43184664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02482760
eigenvalues EBANDS = -742.07883411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35397572 eV
energy without entropy = -100.37880331 energy(sigma->0) = -100.36225158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9788843E-01 (-0.9783052E-01)
number of electron 49.9999897 magnetization
augmentation part 2.6914950 magnetization
Broyden mixing:
rms(total) = 0.22565E+01 rms(broyden)= 0.22556E+01
rms(prec ) = 0.27585E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -2941.66513657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43184664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02442255
eigenvalues EBANDS = -742.17631749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.45186415 eV
energy without entropy = -100.47628670 energy(sigma->0) = -100.46000500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8579323E+01 (-0.3044037E+01)
number of electron 49.9999911 magnetization
augmentation part 2.1252151 magnetization
Broyden mixing:
rms(total) = 0.11802E+01 rms(broyden)= 0.11798E+01
rms(prec ) = 0.13118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3043.18510899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15166850
PAW double counting = 3137.22941156 -3075.59476051
entropy T*S EENTRO = 0.01872577
eigenvalues EBANDS = -637.33613167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.87254142 eV
energy without entropy = -91.89126718 energy(sigma->0) = -91.87878334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8316306E+00 (-0.1764504E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0348299 magnetization
Broyden mixing:
rms(total) = 0.48069E+00 rms(broyden)= 0.48062E+00
rms(prec ) = 0.58580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
1.1239 1.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3070.02988789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27776632
PAW double counting = 4827.35935156 -4765.84629082
entropy T*S EENTRO = 0.01656570
eigenvalues EBANDS = -611.66206956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04091077 eV
energy without entropy = -91.05747647 energy(sigma->0) = -91.04643267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3771095E+00 (-0.5553312E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0573677 magnetization
Broyden mixing:
rms(total) = 0.16634E+00 rms(broyden)= 0.16632E+00
rms(prec ) = 0.22754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1861 1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3085.48307062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51299562
PAW double counting = 5558.66197329 -5497.14731141
entropy T*S EENTRO = 0.01495225
eigenvalues EBANDS = -597.06699435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66380128 eV
energy without entropy = -90.67875353 energy(sigma->0) = -90.66878537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8946217E-01 (-0.1288686E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0581614 magnetization
Broyden mixing:
rms(total) = 0.42596E-01 rms(broyden)= 0.42574E-01
rms(prec ) = 0.87217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
2.3856 1.0892 1.0892 1.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3101.89310304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52443985
PAW double counting = 5859.18745892 -5797.72892803
entropy T*S EENTRO = 0.01462407
eigenvalues EBANDS = -581.52248481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57433911 eV
energy without entropy = -90.58896319 energy(sigma->0) = -90.57921381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1019015E-01 (-0.3661089E-02)
number of electron 49.9999913 magnetization
augmentation part 2.0495372 magnetization
Broyden mixing:
rms(total) = 0.28563E-01 rms(broyden)= 0.28553E-01
rms(prec ) = 0.54433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
2.5102 2.5102 0.9561 1.1499 1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3110.92182232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87627297
PAW double counting = 5876.37840249 -5814.93089058
entropy T*S EENTRO = 0.01483239
eigenvalues EBANDS = -572.82459784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56414896 eV
energy without entropy = -90.57898136 energy(sigma->0) = -90.56909309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4208612E-02 (-0.9638977E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0553621 magnetization
Broyden mixing:
rms(total) = 0.14879E-01 rms(broyden)= 0.14872E-01
rms(prec ) = 0.30738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5977
2.7095 1.8497 1.7129 0.9800 1.1670 1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3113.65416672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84237335
PAW double counting = 5795.76325173 -5734.27349802
entropy T*S EENTRO = 0.01493822
eigenvalues EBANDS = -570.10491006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56835757 eV
energy without entropy = -90.58329580 energy(sigma->0) = -90.57333698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2625883E-02 (-0.2546261E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0532337 magnetization
Broyden mixing:
rms(total) = 0.81894E-02 rms(broyden)= 0.81873E-02
rms(prec ) = 0.19492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7353
3.4444 2.4929 2.0103 1.1202 1.1202 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3116.36064558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94433742
PAW double counting = 5820.89304027 -5759.40618242
entropy T*S EENTRO = 0.01485868
eigenvalues EBANDS = -567.50004575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57098346 eV
energy without entropy = -90.58584214 energy(sigma->0) = -90.57593635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3943475E-02 (-0.1576318E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0541784 magnetization
Broyden mixing:
rms(total) = 0.66897E-02 rms(broyden)= 0.66882E-02
rms(prec ) = 0.11527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
3.5720 2.3799 2.3799 0.9392 1.1249 1.1249 1.1478 1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3117.98176673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93800937
PAW double counting = 5805.53000923 -5744.03160809
entropy T*S EENTRO = 0.01485596
eigenvalues EBANDS = -565.88808059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57492693 eV
energy without entropy = -90.58978289 energy(sigma->0) = -90.57987892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3377710E-02 (-0.1018193E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0532759 magnetization
Broyden mixing:
rms(total) = 0.38767E-02 rms(broyden)= 0.38733E-02
rms(prec ) = 0.68708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
5.2571 2.6683 2.2333 1.3982 0.9145 1.0891 1.0891 1.0513 1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3118.78330445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95443324
PAW double counting = 5814.58896602 -5753.09499236
entropy T*S EENTRO = 0.01496250
eigenvalues EBANDS = -565.10202351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57830464 eV
energy without entropy = -90.59326714 energy(sigma->0) = -90.58329214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1814413E-02 (-0.2874152E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0526665 magnetization
Broyden mixing:
rms(total) = 0.38670E-02 rms(broyden)= 0.38662E-02
rms(prec ) = 0.55722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
5.9295 2.7503 2.3132 1.8484 1.1068 1.1068 0.9488 0.9488 1.0442 1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3119.08120383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95640378
PAW double counting = 5817.50958728 -5756.01686319
entropy T*S EENTRO = 0.01493801
eigenvalues EBANDS = -564.80663503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58011905 eV
energy without entropy = -90.59505707 energy(sigma->0) = -90.58509839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1486916E-02 (-0.3790911E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0529126 magnetization
Broyden mixing:
rms(total) = 0.19321E-02 rms(broyden)= 0.19297E-02
rms(prec ) = 0.29136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0063
6.7870 3.2297 2.5942 1.9700 1.2549 1.1437 1.1437 0.9589 0.8930 1.0472
1.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3119.09282941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95090846
PAW double counting = 5815.91708942 -5754.42369086
entropy T*S EENTRO = 0.01489178
eigenvalues EBANDS = -564.79162928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58160597 eV
energy without entropy = -90.59649775 energy(sigma->0) = -90.58656990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.7134513E-03 (-0.1149859E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0534217 magnetization
Broyden mixing:
rms(total) = 0.13021E-02 rms(broyden)= 0.13012E-02
rms(prec ) = 0.16934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9932
7.1384 3.4905 2.5668 2.0673 1.5300 1.1366 1.1366 0.9285 0.9846 0.9846
0.9771 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3119.00129241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94486714
PAW double counting = 5814.56102981 -5753.06670425
entropy T*S EENTRO = 0.01490150
eigenvalues EBANDS = -564.87877514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58231942 eV
energy without entropy = -90.59722092 energy(sigma->0) = -90.58728659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2307715E-03 (-0.2229940E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0534072 magnetization
Broyden mixing:
rms(total) = 0.89560E-03 rms(broyden)= 0.89552E-03
rms(prec ) = 0.11622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0855
7.4935 4.2400 2.6438 2.5499 1.8090 1.0389 1.0389 1.1551 1.1551 1.0717
1.0717 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3118.97170359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94345429
PAW double counting = 5814.14731575 -5752.65287319
entropy T*S EENTRO = 0.01489570
eigenvalues EBANDS = -564.90729308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58255019 eV
energy without entropy = -90.59744589 energy(sigma->0) = -90.58751543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.1450517E-03 (-0.2261548E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0532550 magnetization
Broyden mixing:
rms(total) = 0.24520E-03 rms(broyden)= 0.24488E-03
rms(prec ) = 0.35338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0497
7.6295 4.3765 2.5736 2.5736 1.7844 1.0221 1.0221 1.4186 1.1705 1.1705
1.0745 1.0745 0.9345 0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3118.96259590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94341564
PAW double counting = 5814.48591834 -5752.99165182
entropy T*S EENTRO = 0.01490277
eigenvalues EBANDS = -564.91633819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58269524 eV
energy without entropy = -90.59759801 energy(sigma->0) = -90.58766283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2644395E-04 (-0.7354597E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0532145 magnetization
Broyden mixing:
rms(total) = 0.36313E-03 rms(broyden)= 0.36288E-03
rms(prec ) = 0.45691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0701
7.8147 4.7384 2.6750 2.6750 2.2455 1.7826 1.0402 1.0402 1.1505 1.1505
1.0625 1.0625 0.9078 0.9078 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3118.97153711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94399200
PAW double counting = 5814.92138215 -5753.42726905
entropy T*S EENTRO = 0.01490623
eigenvalues EBANDS = -564.90784983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58272169 eV
energy without entropy = -90.59762792 energy(sigma->0) = -90.58769043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.1559211E-04 (-0.2179054E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0532103 magnetization
Broyden mixing:
rms(total) = 0.32036E-03 rms(broyden)= 0.32034E-03
rms(prec ) = 0.39713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0407
7.9346 4.8840 2.8657 2.7307 1.9448 1.9448 1.0343 1.0343 1.1222 1.1222
0.9393 0.8719 1.0207 1.0207 1.0906 1.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3118.97598210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94421063
PAW double counting = 5814.84040032 -5753.34634025
entropy T*S EENTRO = 0.01490487
eigenvalues EBANDS = -564.90358468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58273728 eV
energy without entropy = -90.59764215 energy(sigma->0) = -90.58770557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2515279E-05 (-0.8208823E-07)
number of electron 49.9999912 magnetization
augmentation part 2.0532103 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.20850273
-Hartree energ DENC = -3118.97282853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94400982
PAW double counting = 5814.62611257 -5753.13198717
entropy T*S EENTRO = 0.01490186
eigenvalues EBANDS = -564.90660227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58273980 eV
energy without entropy = -90.59764166 energy(sigma->0) = -90.58770708
--------------------------------------------------------------------------------------------------------
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 -79.6977 2 -79.6910 3 -79.6715 4 -79.5213 5 -93.1356
6 -93.0684 7 -93.1218 8 -93.3132 9 -39.6529 10 -39.6280
11 -39.6418 12 -39.6296 13 -39.7976 14 -39.6336 15 -40.6813
16 -39.7481 17 -39.6432 18 -40.7980
E-fermi : -5.6804 XC(G=0): -2.5635 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2953 2.00000
2 -23.7822 2.00000
3 -23.6746 2.00000
4 -23.1331 2.00000
5 -14.2296 2.00000
6 -13.2016 2.00000
7 -12.8154 2.00000
8 -11.0696 2.00000
9 -10.6596 2.00000
10 -9.7756 2.00000
11 -9.5768 2.00000
12 -9.2719 2.00000
13 -9.1844 2.00000
14 -8.8659 2.00000
15 -8.6695 2.00000
16 -8.3815 2.00000
17 -8.1736 2.00000
18 -7.5241 2.00000
19 -7.3941 2.00000
20 -7.1594 2.00000
21 -6.9910 2.00000
22 -6.4575 2.00000
23 -6.1930 2.00174
24 -6.1206 2.00792
25 -5.8373 1.97194
26 0.1062 0.00000
27 0.2315 0.00000
28 0.4496 0.00000
29 0.5810 0.00000
30 0.7960 0.00000
31 1.2266 0.00000
32 1.3720 0.00000
33 1.4731 0.00000
34 1.5788 0.00000
35 1.6178 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2957 2.00000
2 -23.7827 2.00000
3 -23.6751 2.00000
4 -23.1336 2.00000
5 -14.2298 2.00000
6 -13.2019 2.00000
7 -12.8158 2.00000
8 -11.0702 2.00000
9 -10.6594 2.00000
10 -9.7743 2.00000
11 -9.5774 2.00000
12 -9.2748 2.00000
13 -9.1857 2.00000
14 -8.8660 2.00000
15 -8.6696 2.00000
16 -8.3815 2.00000
17 -8.1734 2.00000
18 -7.5250 2.00000
19 -7.3950 2.00000
20 -7.1607 2.00000
21 -6.9915 2.00000
22 -6.4587 2.00000
23 -6.1937 2.00171
24 -6.1199 2.00802
25 -5.8419 1.98377
26 0.1369 0.00000
27 0.3468 0.00000
28 0.4237 0.00000
29 0.7112 0.00000
30 0.7592 0.00000
31 1.0464 0.00000
32 1.3714 0.00000
33 1.4159 0.00000
34 1.5330 0.00000
35 1.6879 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2958 2.00000
2 -23.7826 2.00000
3 -23.6750 2.00000
4 -23.1335 2.00000
5 -14.2281 2.00000
6 -13.2031 2.00000
7 -12.8206 2.00000
8 -11.0593 2.00000
9 -10.6381 2.00000
10 -9.8349 2.00000
11 -9.5825 2.00000
12 -9.2757 2.00000
13 -9.1829 2.00000
14 -8.8444 2.00000
15 -8.6724 2.00000
16 -8.3279 2.00000
17 -8.1983 2.00000
18 -7.5242 2.00000
19 -7.3958 2.00000
20 -7.1568 2.00000
21 -6.9831 2.00000
22 -6.4853 2.00000
23 -6.1892 2.00190
24 -6.1205 2.00794
25 -5.8467 1.99543
26 0.2427 0.00000
27 0.2913 0.00000
28 0.4444 0.00000
29 0.5118 0.00000
30 0.9314 0.00000
31 1.1093 0.00000
32 1.1984 0.00000
33 1.5043 0.00000
34 1.6191 0.00000
35 1.7883 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2958 2.00000
2 -23.7826 2.00000
3 -23.6750 2.00000
4 -23.1335 2.00000
5 -14.2298 2.00000
6 -13.2019 2.00000
7 -12.8157 2.00000
8 -11.0702 2.00000
9 -10.6599 2.00000
10 -9.7759 2.00000
11 -9.5775 2.00000
12 -9.2723 2.00000
13 -9.1850 2.00000
14 -8.8658 2.00000
15 -8.6700 2.00000
16 -8.3822 2.00000
17 -8.1741 2.00000
18 -7.5250 2.00000
19 -7.3946 2.00000
20 -7.1597 2.00000
21 -6.9913 2.00000
22 -6.4589 2.00000
23 -6.1949 2.00167
24 -6.1202 2.00798
25 -5.8392 1.97706
26 0.1791 0.00000
27 0.2738 0.00000
28 0.5579 0.00000
29 0.6170 0.00000
30 0.7103 0.00000
31 0.8395 0.00000
32 1.3026 0.00000
33 1.5010 0.00000
34 1.6759 0.00000
35 1.7150 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2957 2.00000
2 -23.7827 2.00000
3 -23.6750 2.00000
4 -23.1335 2.00000
5 -14.2281 2.00000
6 -13.2030 2.00000
7 -12.8207 2.00000
8 -11.0592 2.00000
9 -10.6375 2.00000
10 -9.8332 2.00000
11 -9.5827 2.00000
12 -9.2779 2.00000
13 -9.1840 2.00000
14 -8.8440 2.00000
15 -8.6721 2.00000
16 -8.3277 2.00000
17 -8.1973 2.00000
18 -7.5240 2.00000
19 -7.3961 2.00000
20 -7.1570 2.00000
21 -6.9831 2.00000
22 -6.4853 2.00000
23 -6.1892 2.00190
24 -6.1191 2.00815
25 -5.8505 2.00376
26 0.2495 0.00000
27 0.3852 0.00000
28 0.5199 0.00000
29 0.5873 0.00000
30 0.9473 0.00000
31 1.0494 0.00000
32 1.2030 0.00000
33 1.3952 0.00000
34 1.5215 0.00000
35 1.6579 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2957 2.00000
2 -23.7826 2.00000
3 -23.6751 2.00000
4 -23.1334 2.00000
5 -14.2281 2.00000
6 -13.2030 2.00000
7 -12.8206 2.00000
8 -11.0591 2.00000
9 -10.6381 2.00000
10 -9.8348 2.00000
11 -9.5827 2.00000
12 -9.2756 2.00000
13 -9.1830 2.00000
14 -8.8440 2.00000
15 -8.6726 2.00000
16 -8.3281 2.00000
17 -8.1982 2.00000
18 -7.5241 2.00000
19 -7.3957 2.00000
20 -7.1562 2.00000
21 -6.9827 2.00000
22 -6.4857 2.00000
23 -6.1906 2.00184
24 -6.1193 2.00812
25 -5.8476 1.99736
26 0.2838 0.00000
27 0.3125 0.00000
28 0.4571 0.00000
29 0.6252 0.00000
30 0.9094 0.00000
31 1.0188 0.00000
32 1.2498 0.00000
33 1.3645 0.00000
34 1.5970 0.00000
35 1.6535 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2958 2.00000
2 -23.7826 2.00000
3 -23.6750 2.00000
4 -23.1335 2.00000
5 -14.2298 2.00000
6 -13.2019 2.00000
7 -12.8158 2.00000
8 -11.0701 2.00000
9 -10.6593 2.00000
10 -9.7742 2.00000
11 -9.5776 2.00000
12 -9.2749 2.00000
13 -9.1857 2.00000
14 -8.8656 2.00000
15 -8.6696 2.00000
16 -8.3817 2.00000
17 -8.1734 2.00000
18 -7.5250 2.00000
19 -7.3948 2.00000
20 -7.1601 2.00000
21 -6.9914 2.00000
22 -6.4588 2.00000
23 -6.1947 2.00167
24 -6.1186 2.00823
25 -5.8431 1.98684
26 0.1408 0.00000
27 0.3450 0.00000
28 0.5214 0.00000
29 0.7754 0.00000
30 0.8955 0.00000
31 0.9338 0.00000
32 1.2032 0.00000
33 1.3964 0.00000
34 1.4326 0.00000
35 1.7092 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2953 2.00000
2 -23.7822 2.00000
3 -23.6746 2.00000
4 -23.1332 2.00000
5 -14.2280 2.00000
6 -13.2028 2.00000
7 -12.8206 2.00000
8 -11.0588 2.00000
9 -10.6372 2.00000
10 -9.8329 2.00000
11 -9.5826 2.00000
12 -9.2776 2.00000
13 -9.1839 2.00000
14 -8.8431 2.00000
15 -8.6718 2.00000
16 -8.3271 2.00000
17 -8.1969 2.00000
18 -7.5235 2.00000
19 -7.3954 2.00000
20 -7.1559 2.00000
21 -6.9825 2.00000
22 -6.4847 2.00000
23 -6.1898 2.00187
24 -6.1173 2.00842
25 -5.8510 2.00475
26 0.2316 0.00000
27 0.3814 0.00000
28 0.5891 0.00000
29 0.6397 0.00000
30 1.0412 0.00000
31 1.1815 0.00000
32 1.2459 0.00000
33 1.3032 0.00000
34 1.4196 0.00000
35 1.6427 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.764 -0.038 -0.025 0.003 0.048 0.031 -0.004
-16.764 20.570 0.049 0.032 -0.004 -0.062 -0.040 0.005
-0.038 0.049 -10.254 0.010 -0.046 12.667 -0.013 0.062
-0.025 0.032 0.010 -10.244 0.052 -0.013 12.653 -0.069
0.003 -0.004 -0.046 0.052 -10.353 0.062 -0.069 12.800
0.048 -0.062 12.667 -0.013 0.062 -15.567 0.018 -0.083
0.031 -0.040 -0.013 12.653 -0.069 0.018 -15.549 0.093
-0.004 0.005 0.062 -0.069 12.800 -0.083 0.093 -15.746
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.138 0.083 -0.011 0.056 0.034 -0.005
0.574 0.140 0.125 0.080 -0.012 0.025 0.016 -0.002
0.138 0.125 2.277 -0.026 0.095 0.285 -0.015 0.064
0.083 0.080 -0.026 2.271 -0.097 -0.015 0.274 -0.070
-0.011 -0.012 0.095 -0.097 2.475 0.064 -0.070 0.422
0.056 0.025 0.285 -0.015 0.064 0.040 -0.005 0.018
0.034 0.016 -0.015 0.274 -0.070 -0.005 0.038 -0.020
-0.005 -0.002 0.064 -0.070 0.422 0.018 -0.020 0.080
------------------------ 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 395.67333 1305.56978 -551.03676 -62.02603 -83.17772 -592.85648
Hartree 1039.90838 1736.86222 342.20050 -48.48813 -59.10149 -395.42262
E(xc) -204.34343 -203.89695 -205.06161 -0.06099 0.03921 -0.44494
Local -2008.21487 -3601.41693 -385.45887 109.99229 142.44162 973.30892
n-local 15.29962 14.16371 14.97380 1.38208 -1.33189 0.25755
augment 7.26405 7.00577 8.03873 -0.15153 0.13183 0.50218
Kinetic 741.01956 735.46824 765.91637 -2.77194 1.64299 15.82843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8602977 1.2889094 -2.8947906 -2.1242346 0.6445455 1.1730399
in kB -9.3892361 2.0650614 -4.6379679 -3.4034005 1.0326762 1.8794179
external PRESSURE = -3.9873808 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.191E+03 0.777E+02 0.474E+02 -.206E+03 -.879E+02 -.149E+01 0.156E+02 0.103E+02 0.965E-04 -.378E-03 -.906E-04
-.182E+03 -.637E+02 0.277E+02 0.194E+03 0.687E+02 -.192E+02 -.111E+02 -.509E+01 -.865E+01 -.598E-04 0.378E-03 0.267E-04
0.115E+03 0.693E+02 -.175E+03 -.119E+03 -.750E+02 0.192E+03 0.379E+01 0.566E+01 -.167E+02 -.288E-03 -.318E-05 0.766E-03
0.150E+03 -.118E+03 0.925E+02 -.167E+03 0.123E+03 -.111E+03 0.178E+02 -.457E+01 0.185E+02 0.623E-03 0.152E-03 0.317E-03
0.102E+03 0.154E+03 -.925E+01 -.104E+03 -.156E+03 0.930E+01 0.256E+01 0.257E+01 -.358E-01 -.521E-04 0.331E-03 0.385E-03
-.172E+03 0.799E+02 0.533E+02 0.175E+03 -.799E+02 -.541E+02 -.261E+01 -.148E-01 0.751E+00 -.738E-04 -.137E-04 0.176E-04
0.998E+02 -.909E+02 -.142E+03 -.988E+02 0.928E+02 0.145E+03 -.757E+00 -.204E+01 -.299E+01 -.158E-04 -.728E-03 0.631E-03
-.537E+02 -.157E+03 0.821E+02 0.582E+02 0.158E+03 -.859E+02 -.511E+01 -.134E+01 0.390E+01 0.442E-03 0.134E-03 -.115E-03
0.763E+01 0.404E+02 -.319E+02 -.751E+01 -.428E+02 0.339E+02 -.764E-01 0.239E+01 -.211E+01 -.125E-04 -.310E-04 0.442E-04
0.413E+02 0.212E+02 0.304E+02 -.435E+02 -.216E+02 -.326E+02 0.226E+01 0.412E+00 0.218E+01 -.152E-04 -.202E-04 0.713E-05
-.281E+02 0.150E+02 0.467E+02 0.291E+02 -.156E+02 -.497E+02 -.967E+00 0.509E+00 0.300E+01 0.212E-04 -.232E-04 -.523E-04
-.449E+02 0.155E+02 -.260E+02 0.471E+02 -.162E+02 0.281E+02 -.224E+01 0.489E+00 -.221E+01 0.207E-04 -.100E-05 0.238E-04
0.462E+02 -.164E+02 -.242E+02 -.491E+02 0.171E+02 0.248E+02 0.294E+01 -.580E+00 -.998E+00 0.449E-05 -.377E-04 0.857E-04
-.163E+02 -.255E+02 -.490E+02 0.185E+02 0.268E+02 0.513E+02 -.209E+01 -.134E+01 -.202E+01 -.262E-05 -.371E-05 0.671E-04
-.131E+02 -.346E+02 -.948E+01 0.171E+02 0.371E+02 0.110E+02 -.424E+01 -.192E+01 -.161E+01 0.267E-04 0.657E-04 0.918E-05
-.146E+01 -.233E+02 0.509E+02 0.922E+00 0.241E+02 -.541E+02 0.367E+00 -.925E+00 0.306E+01 0.383E-04 0.545E-04 -.338E-04
-.354E+02 -.386E+02 -.820E+01 0.368E+02 0.405E+02 0.955E+01 -.214E+01 -.191E+01 -.976E+00 -.544E-04 0.196E-04 -.235E-04
0.311E+02 -.269E+02 0.836E+01 -.353E+02 0.256E+02 -.976E+01 0.446E+01 0.185E+01 0.147E+01 0.635E-04 0.120E-03 0.218E-04
-----------------------------------------------------------------------------------------------
-.131E+01 -.976E+01 -.490E+01 0.995E-13 0.284E-13 -.142E-13 0.129E+01 0.974E+01 0.488E+01 0.762E-03 0.147E-04 0.209E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75144 2.27345 4.86177 -0.203101 -0.150670 0.158830
5.73554 4.77417 4.72773 0.117634 -0.081052 -0.157786
2.98774 3.52903 6.52027 0.021823 -0.098413 0.045053
3.30030 5.76608 5.04731 0.843047 -0.072930 -0.172401
3.30851 2.17050 5.65291 0.026842 0.036392 0.008006
6.08066 3.19017 4.59067 0.147802 -0.062552 -0.070929
2.85099 5.16368 6.52687 0.211604 -0.094858 -0.079190
4.87752 6.13448 4.47554 -0.556189 -0.165950 0.113996
3.35000 1.05114 6.63089 0.053789 -0.022981 -0.055394
2.24554 1.97576 4.62903 0.020700 -0.019144 -0.002443
6.53648 2.94007 3.19929 0.060739 -0.140163 0.000492
7.12637 2.93794 5.61780 0.003572 -0.184917 -0.041939
1.45248 5.46094 6.96208 0.089266 0.136940 -0.364425
3.81515 5.77050 7.46842 0.111037 -0.049832 0.356541
3.88985 8.10130 5.27544 -0.290255 0.564584 -0.058908
4.69320 6.53665 3.06157 -0.168079 -0.182504 -0.128562
5.87628 7.12938 5.02189 -0.735225 0.016862 0.371354
3.22281 7.81994 5.04112 0.244993 0.571188 0.077705
-----------------------------------------------------------------------------------
total drift: -0.015764 -0.019463 -0.015137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5827397954 eV
energy without entropy= -90.5976416569 energy(sigma->0) = -90.58770708
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.215
2 1.235 2.993 0.005 4.232
3 1.235 2.977 0.005 4.217
4 1.245 2.933 0.006 4.184
5 0.672 0.952 0.304 1.927
6 0.673 0.965 0.317 1.956
7 0.673 0.958 0.302 1.933
8 0.670 0.928 0.284 1.882
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.17 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.255
User time (sec): 157.404
System time (sec): 0.852
Elapsed time (sec): 158.776
Maximum memory used (kb): 893948.
Average memory used (kb): N/A
Minor page faults: 167657
Major page faults: 0
Voluntary context switches: 4685