iterations/neb0_image06_iter164_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:08:23
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 0.473 0.229 0.485- 5 1.64 6 1.65
2 0.568 0.472 0.444- 8 1.62 6 1.62
3 0.305 0.355 0.661- 5 1.64 7 1.64
4 0.332 0.574 0.509- 7 1.66 8 1.71
5 0.331 0.223 0.568- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.609 0.316 0.452- 11 1.50 12 1.51 2 1.62 1 1.65
7 0.284 0.518 0.658- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.486 0.612 0.445- 16 1.49 17 1.50 2 1.62 4 1.71
9 0.337 0.106 0.660- 5 1.49
10 0.225 0.208 0.465- 5 1.49
11 0.663 0.281 0.316- 6 1.50
12 0.708 0.298 0.564- 6 1.51
13 0.142 0.540 0.699- 7 1.50
14 0.373 0.584 0.756- 7 1.49
15 0.394 0.818 0.513- 18 0.76
16 0.471 0.658 0.304- 8 1.49
17 0.579 0.702 0.521- 8 1.50
18 0.329 0.778 0.510- 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)
0.472573460 0.228914750 0.484851390
0.568030150 0.472417600 0.443893890
0.305134290 0.355276010 0.661247060
0.331954480 0.574471680 0.509143590
0.331396270 0.223001490 0.568057160
0.609157600 0.316014480 0.451810470
0.283627230 0.517758430 0.657940140
0.485946190 0.611601550 0.445233730
0.337298940 0.106389380 0.660324420
0.225071900 0.208147350 0.465048640
0.663466520 0.280705770 0.316352960
0.708198890 0.297623660 0.563681640
0.141546750 0.540172120 0.699271210
0.373383500 0.584131740 0.756335370
0.394014930 0.818017060 0.512714860
0.471223770 0.657508610 0.304227160
0.579403720 0.701925090 0.520652270
0.328657340 0.778441060 0.510272080
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)
0.47257346 0.22891475 0.48485139
0.56803015 0.47241760 0.44389389
0.30513429 0.35527601 0.66124706
0.33195448 0.57447168 0.50914359
0.33139627 0.22300149 0.56805716
0.60915760 0.31601448 0.45181047
0.28362723 0.51775843 0.65794014
0.48594619 0.61160155 0.44523373
0.33729894 0.10638938 0.66032442
0.22507190 0.20814735 0.46504864
0.66346652 0.28070577 0.31635296
0.70819889 0.29762366 0.56368164
0.14154675 0.54017212 0.69927121
0.37338350 0.58413174 0.75633537
0.39401493 0.81801706 0.51271486
0.47122377 0.65750861 0.30422716
0.57940372 0.70192509 0.52065227
0.32865734 0.77844106 0.51027208
position of ions in cartesian coordinates (Angst):
4.72573460 2.28914750 4.84851390
5.68030150 4.72417600 4.43893890
3.05134290 3.55276010 6.61247060
3.31954480 5.74471680 5.09143590
3.31396270 2.23001490 5.68057160
6.09157600 3.16014480 4.51810470
2.83627230 5.17758430 6.57940140
4.85946190 6.11601550 4.45233730
3.37298940 1.06389380 6.60324420
2.25071900 2.08147350 4.65048640
6.63466520 2.80705770 3.16352960
7.08198890 2.97623660 5.63681640
1.41546750 5.40172120 6.99271210
3.73383500 5.84131740 7.56335370
3.94014930 8.18017060 5.12714860
4.71223770 6.57508610 3.04227160
5.79403720 7.01925090 5.20652270
3.28657340 7.78441060 5.10272080
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
Maximum index for augmentation-charges 4063 (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) : 0.3710940E+03 (-0.1434355E+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 = 1142.95985164
-Hartree energ DENC = -2934.21080342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41828595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02040475
eigenvalues EBANDS = -270.77771011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.09403729 eV
energy without entropy = 371.11444204 energy(sigma->0) = 371.10083888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3675638E+03 (-0.3558830E+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 = 1142.95985164
-Hartree energ DENC = -2934.21080342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41828595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00481480
eigenvalues EBANDS = -638.36671958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53024738 eV
energy without entropy = 3.52543258 energy(sigma->0) = 3.52864245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9957986E+02 (-0.9925127E+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 = 1142.95985164
-Hartree energ DENC = -2934.21080342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41828595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01583089
eigenvalues EBANDS = -737.95759179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04960874 eV
energy without entropy = -96.06543963 energy(sigma->0) = -96.05488571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4453134E+01 (-0.4440939E+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 = 1142.95985164
-Hartree energ DENC = -2934.21080342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41828595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02163529
eigenvalues EBANDS = -742.41652986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50274242 eV
energy without entropy = -100.52437771 energy(sigma->0) = -100.50995418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8722596E-01 (-0.8717840E-01)
number of electron 49.9999932 magnetization
augmentation part 2.6998759 magnetization
Broyden mixing:
rms(total) = 0.22608E+01 rms(broyden)= 0.22599E+01
rms(prec ) = 0.27623E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -2934.21080342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41828595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02131822
eigenvalues EBANDS = -742.50343875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.58996838 eV
energy without entropy = -100.61128660 energy(sigma->0) = -100.59707445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8589490E+01 (-0.3085002E+01)
number of electron 49.9999944 magnetization
augmentation part 2.1343307 magnetization
Broyden mixing:
rms(total) = 0.11845E+01 rms(broyden)= 0.11842E+01
rms(prec ) = 0.13147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
1.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3036.22759869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14243720
PAW double counting = 3143.28602607 -3081.66472786
entropy T*S EENTRO = 0.02095010
eigenvalues EBANDS = -637.15256758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.00047792 eV
energy without entropy = -92.02142802 energy(sigma->0) = -92.00746129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8193800E+00 (-0.1724207E+00)
number of electron 49.9999945 magnetization
augmentation part 2.0436500 magnetization
Broyden mixing:
rms(total) = 0.48038E+00 rms(broyden)= 0.48031E+00
rms(prec ) = 0.58533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.1205 1.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3063.04980407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25815526
PAW double counting = 4844.07423898 -4782.57836416
entropy T*S EENTRO = 0.01822310
eigenvalues EBANDS = -611.49854990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18109795 eV
energy without entropy = -91.19932105 energy(sigma->0) = -91.18717232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3742482E+00 (-0.5269138E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0643470 magnetization
Broyden mixing:
rms(total) = 0.17056E+00 rms(broyden)= 0.17055E+00
rms(prec ) = 0.23186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.1900 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3078.47004784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48514105
PAW double counting = 5568.17163904 -5506.67777190
entropy T*S EENTRO = 0.01595706
eigenvalues EBANDS = -596.92677000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80684976 eV
energy without entropy = -90.82280682 energy(sigma->0) = -90.81216878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9207224E-01 (-0.1333105E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0658389 magnetization
Broyden mixing:
rms(total) = 0.42427E-01 rms(broyden)= 0.42403E-01
rms(prec ) = 0.87140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.3747 1.0890 1.0890 1.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3095.01631399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51044393
PAW double counting = 5874.00467827 -5812.56577118
entropy T*S EENTRO = 0.01524744
eigenvalues EBANDS = -581.25806482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71477752 eV
energy without entropy = -90.73002496 energy(sigma->0) = -90.71986000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1010243E-01 (-0.3436006E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0577172 magnetization
Broyden mixing:
rms(total) = 0.27812E-01 rms(broyden)= 0.27802E-01
rms(prec ) = 0.54193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
2.5090 2.5090 0.9499 1.1475 1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3103.87983353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85427425
PAW double counting = 5885.17914541 -5823.75095030
entropy T*S EENTRO = 0.01548490
eigenvalues EBANDS = -572.71779865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70467509 eV
energy without entropy = -90.72015999 energy(sigma->0) = -90.70983672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3891604E-02 (-0.8893818E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0626438 magnetization
Broyden mixing:
rms(total) = 0.14099E-01 rms(broyden)= 0.14092E-01
rms(prec ) = 0.30092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
2.6518 2.1658 1.3881 0.9777 1.1666 1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3106.88999421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83581483
PAW double counting = 5807.45666803 -5745.98793483
entropy T*S EENTRO = 0.01558250
eigenvalues EBANDS = -569.73370584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70856669 eV
energy without entropy = -90.72414919 energy(sigma->0) = -90.71376086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2699673E-02 (-0.1827734E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0612063 magnetization
Broyden mixing:
rms(total) = 0.82962E-02 rms(broyden)= 0.82952E-02
rms(prec ) = 0.19561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7626
3.5499 2.4700 2.1021 1.1314 1.1314 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3109.32487750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92029216
PAW double counting = 5826.20222807 -5764.73402883
entropy T*S EENTRO = 0.01538638
eigenvalues EBANDS = -567.38526948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71126637 eV
energy without entropy = -90.72665274 energy(sigma->0) = -90.71639516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4201109E-02 (-0.1919633E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0617604 magnetization
Broyden mixing:
rms(total) = 0.66941E-02 rms(broyden)= 0.66920E-02
rms(prec ) = 0.11390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
3.5695 2.4922 2.1144 0.9283 1.1102 1.1102 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3111.19559165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92876118
PAW double counting = 5818.18846724 -5756.71066956
entropy T*S EENTRO = 0.01529581
eigenvalues EBANDS = -565.53673334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71546748 eV
energy without entropy = -90.73076329 energy(sigma->0) = -90.72056608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.3415107E-02 (-0.1438973E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0609971 magnetization
Broyden mixing:
rms(total) = 0.51652E-02 rms(broyden)= 0.51616E-02
rms(prec ) = 0.81668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8502
5.1899 2.6691 2.2051 1.3982 1.1290 1.1290 0.9201 1.0059 1.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3111.77750441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93452244
PAW double counting = 5822.38398671 -5760.91002130
entropy T*S EENTRO = 0.01558789
eigenvalues EBANDS = -564.96045675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71888258 eV
energy without entropy = -90.73447047 energy(sigma->0) = -90.72407855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1616217E-02 (-0.4079100E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0604738 magnetization
Broyden mixing:
rms(total) = 0.47612E-02 rms(broyden)= 0.47604E-02
rms(prec ) = 0.66243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8643
5.7281 2.7311 2.3532 1.7508 1.1127 1.1127 0.9707 0.9707 0.9565 0.9565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3112.11167480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93878580
PAW double counting = 5826.05848194 -5764.58567725
entropy T*S EENTRO = 0.01553328
eigenvalues EBANDS = -564.63095061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72049880 eV
energy without entropy = -90.73603208 energy(sigma->0) = -90.72567656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.1259833E-02 (-0.4264787E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0604489 magnetization
Broyden mixing:
rms(total) = 0.19666E-02 rms(broyden)= 0.19637E-02
rms(prec ) = 0.30066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9757
6.7669 3.0885 2.5505 2.0194 1.1589 1.1589 1.0476 1.0476 0.9123 0.9912
0.9912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3112.18124575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93727626
PAW double counting = 5826.10533812 -5764.63248243
entropy T*S EENTRO = 0.01541692
eigenvalues EBANDS = -564.56106458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72175863 eV
energy without entropy = -90.73717555 energy(sigma->0) = -90.72689761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.8270116E-03 (-0.1763645E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0611349 magnetization
Broyden mixing:
rms(total) = 0.19409E-02 rms(broyden)= 0.19398E-02
rms(prec ) = 0.25117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
7.0690 3.4926 2.5580 2.1432 1.4987 1.1442 1.1442 0.9167 1.0134 1.0134
0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3112.04032478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92827547
PAW double counting = 5823.57878959 -5762.10430430
entropy T*S EENTRO = 0.01540440
eigenvalues EBANDS = -564.69542887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72258564 eV
energy without entropy = -90.73799004 energy(sigma->0) = -90.72772044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.2815493E-03 (-0.2264344E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0611329 magnetization
Broyden mixing:
rms(total) = 0.13610E-02 rms(broyden)= 0.13610E-02
rms(prec ) = 0.17314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0540
7.4670 4.1158 2.6835 2.3642 1.8434 1.0086 1.0086 1.1356 1.1356 1.0352
1.0352 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3112.03256293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92770176
PAW double counting = 5823.19183907 -5761.71721403
entropy T*S EENTRO = 0.01542215
eigenvalues EBANDS = -564.70305605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72286719 eV
energy without entropy = -90.73828934 energy(sigma->0) = -90.72800791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1379269E-03 (-0.5250527E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0608966 magnetization
Broyden mixing:
rms(total) = 0.53194E-03 rms(broyden)= 0.53050E-03
rms(prec ) = 0.70192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
7.4589 4.1174 2.6357 2.3852 1.8334 1.0067 1.0067 1.1259 1.1259 0.9412
0.9412 1.0313 1.0313 0.3617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3112.02597954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92799792
PAW double counting = 5823.98253737 -5762.50816687
entropy T*S EENTRO = 0.01546011
eigenvalues EBANDS = -564.70985695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72300512 eV
energy without entropy = -90.73846523 energy(sigma->0) = -90.72815849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2070048E-04 (-0.6181420E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0609564 magnetization
Broyden mixing:
rms(total) = 0.43955E-03 rms(broyden)= 0.43944E-03
rms(prec ) = 0.57413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0090
7.7522 4.5666 2.6608 2.6608 1.9082 1.0417 1.0417 1.4096 1.0801 1.0801
1.1139 1.1139 0.9350 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3112.01388791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92731247
PAW double counting = 5823.78609043 -5762.31158588
entropy T*S EENTRO = 0.01544568
eigenvalues EBANDS = -564.72140346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72302582 eV
energy without entropy = -90.73847150 energy(sigma->0) = -90.72817438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.3027803E-04 (-0.5823706E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0609621 magnetization
Broyden mixing:
rms(total) = 0.25631E-03 rms(broyden)= 0.25613E-03
rms(prec ) = 0.32982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.8183 4.6532 2.7118 2.7118 1.9054 1.6629 1.0301 1.0301 1.1366 1.1366
0.9530 0.9530 0.9399 0.9399 0.9076 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3112.01984752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92770252
PAW double counting = 5823.86762784 -5762.39321533
entropy T*S EENTRO = 0.01543497
eigenvalues EBANDS = -564.71576142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72305610 eV
energy without entropy = -90.73849107 energy(sigma->0) = -90.72820109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4341126E-05 (-0.1118426E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0609621 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.95985164
-Hartree energ DENC = -3112.02762122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92810565
PAW double counting = 5824.07930930 -5762.60500449
entropy T*S EENTRO = 0.01543998
eigenvalues EBANDS = -564.70829251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72306044 eV
energy without entropy = -90.73850042 energy(sigma->0) = -90.72820710
--------------------------------------------------------------------------------------------------------
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 -79.5845 2 -79.6548 3 -79.7102 4 -79.5889 5 -93.0439
6 -93.1355 7 -93.1941 8 -93.2692 9 -39.5443 10 -39.5563
11 -39.6348 12 -39.6197 13 -39.8455 14 -39.6119 15 -40.6193
16 -39.7466 17 -39.6854 18 -40.7848
E-fermi : -5.6636 XC(G=0): -2.5680 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2904 2.00000
2 -23.8235 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.664 -16.741 -0.037 -0.025 0.003 0.046 0.031 -0.003
-16.741 20.541 0.047 0.032 -0.003 -0.059 -0.040 0.004
-0.037 0.047 -10.226 0.009 -0.041 12.628 -0.011 0.054
-0.025 0.032 0.009 -10.226 0.057 -0.011 12.628 -0.076
0.003 -0.003 -0.041 0.057 -10.330 0.054 -0.076 12.767
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0.031 -0.040 -0.011 12.628 -0.076 0.015 -15.513 0.102
-0.003 0.004 0.054 -0.076 12.767 -0.073 0.102 -15.700
total augmentation occupancy for first ion, spin component: 1
3.009 0.573 0.131 0.086 -0.017 0.053 0.035 -0.006
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0.131 0.121 2.268 -0.028 0.085 0.278 -0.014 0.057
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-0.017 -0.008 0.085 -0.105 2.470 0.057 -0.077 0.420
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-0.006 -0.003 0.057 -0.077 0.420 0.016 -0.021 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 316.20661 1275.84537 -449.09427 -91.19540 -81.29072 -656.67875
Hartree 974.84621 1712.57895 424.60273 -61.84001 -61.15203 -433.42547
E(xc) -204.33537 -203.86597 -205.00486 -0.04735 -0.00725 -0.52340
Local -1863.76077 -3546.71856 -570.01028 151.97211 141.85059 1071.72829
n-local 14.35102 13.78832 15.31398 0.25978 -0.20708 -0.24354
augment 7.38165 7.11293 8.05956 0.01105 0.03748 0.68632
Kinetic 742.15985 735.63591 763.79667 -1.56284 1.24606 19.82662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6177515 1.9100139 -4.8034098 -2.4026490 0.4770648 1.3700706
in kB -9.0006341 3.0601810 -7.6959142 -3.8494697 0.7643424 2.1950960
external PRESSURE = -4.5454558 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
-----------------------------------------------------------------------------------------------
-.434E+02 0.191E+03 0.741E+02 0.445E+02 -.206E+03 -.843E+02 -.626E+00 0.151E+02 0.101E+02 0.458E-04 -.662E-03 -.201E-03
-.169E+03 -.592E+02 0.798E+02 0.178E+03 0.626E+02 -.818E+02 -.816E+01 -.367E+01 0.195E+01 -.177E-03 0.192E-03 -.299E-04
0.979E+02 0.689E+02 -.188E+03 -.990E+02 -.751E+02 0.207E+03 0.115E+01 0.607E+01 -.188E+02 -.811E-04 0.158E-03 0.307E-03
0.146E+03 -.119E+03 0.800E+02 -.162E+03 0.123E+03 -.971E+02 0.168E+02 -.325E+01 0.170E+02 0.391E-03 0.275E-03 0.301E-03
0.106E+03 0.150E+03 -.121E+02 -.108E+03 -.153E+03 0.116E+02 0.211E+01 0.260E+01 0.393E+00 0.337E-03 0.118E-03 0.378E-04
-.177E+03 0.858E+02 0.446E+02 0.179E+03 -.854E+02 -.450E+02 -.241E+01 -.719E+00 0.461E+00 -.426E-03 -.241E-03 0.486E-04
0.102E+03 -.953E+02 -.138E+03 -.101E+03 0.966E+02 0.142E+03 -.336E+00 -.126E+01 -.341E+01 -.304E-04 -.333E-03 0.594E-03
-.531E+02 -.162E+03 0.718E+02 0.578E+02 0.163E+03 -.743E+02 -.531E+01 -.951E+00 0.273E+01 0.341E-03 0.200E-03 -.105E-03
0.749E+01 0.416E+02 -.306E+02 -.739E+01 -.440E+02 0.326E+02 -.138E+00 0.249E+01 -.197E+01 0.436E-05 -.893E-04 0.378E-04
0.424E+02 0.203E+02 0.303E+02 -.448E+02 -.206E+02 -.325E+02 0.223E+01 0.333E+00 0.222E+01 -.620E-05 -.313E-04 -.170E-04
-.295E+02 0.178E+02 0.436E+02 0.306E+02 -.186E+02 -.461E+02 -.112E+01 0.670E+00 0.283E+01 0.246E-04 -.538E-04 -.822E-04
-.436E+02 0.132E+02 -.281E+02 0.455E+02 -.136E+02 0.301E+02 -.201E+01 0.358E+00 -.230E+01 0.176E-04 -.150E-04 0.594E-04
0.468E+02 -.149E+02 -.232E+02 -.497E+02 0.155E+02 0.237E+02 0.296E+01 -.410E+00 -.971E+00 -.909E-05 0.219E-05 0.105E-03
-.147E+02 -.266E+02 -.476E+02 0.166E+02 0.279E+02 0.498E+02 -.190E+01 -.143E+01 -.208E+01 -.288E-05 0.449E-04 0.601E-04
-.129E+02 -.357E+02 -.156E+01 0.166E+02 0.387E+02 0.181E+01 -.411E+01 -.264E+01 -.241E+00 0.311E-04 0.660E-04 0.228E-04
-.140E+01 -.255E+02 0.498E+02 0.892E+00 0.265E+02 -.526E+02 0.252E+00 -.950E+00 0.303E+01 0.365E-04 0.802E-04 -.573E-04
-.356E+02 -.372E+02 -.155E+02 0.372E+02 0.390E+02 0.171E+02 -.203E+01 -.180E+01 -.150E+01 -.509E-04 0.621E-04 -.238E-05
0.299E+02 -.253E+02 0.171E+01 -.339E+02 0.235E+02 -.186E+01 0.431E+01 0.252E+01 0.986E-01 0.304E-04 0.905E-04 0.373E-04
-----------------------------------------------------------------------------------------------
-.165E+01 -.131E+02 -.953E+01 -.568E-13 -.114E-12 0.882E-13 0.164E+01 0.131E+02 0.953E+01 0.476E-03 -.136E-03 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72573 2.28915 4.84851 0.502087 0.050374 -0.096190
5.68030 4.72418 4.43894 0.431005 -0.187956 -0.065658
3.05134 3.55276 6.61247 0.042636 -0.093148 0.069860
3.31954 5.74472 5.09144 0.512357 -0.057278 -0.045467
3.31396 2.23001 5.68057 0.017641 -0.363121 -0.081179
6.09158 3.16014 4.51810 -0.174289 -0.345049 0.036555
2.83627 5.17758 6.57940 0.386950 0.060037 -0.024832
4.85946 6.11602 4.45234 -0.607106 -0.106963 0.178409
3.37299 1.06389 6.60324 -0.041857 0.023281 -0.011049
2.25072 2.08147 4.65049 -0.111161 0.038004 0.071988
6.63467 2.80706 3.16353 -0.078880 -0.189304 0.310095
7.08199 2.97624 5.63682 -0.133561 -0.037865 -0.265082
1.41547 5.40172 6.99271 0.086564 0.195663 -0.469265
3.73384 5.84132 7.56335 0.028919 -0.082966 0.150825
3.94015 8.18017 5.12715 -0.402970 0.374786 0.009530
4.71224 6.57509 3.04227 -0.256300 0.081965 0.174255
5.79404 7.01925 5.20652 -0.497691 0.000158 0.104700
3.28657 7.78441 5.10272 0.295657 0.639384 -0.047493
-----------------------------------------------------------------------------------
total drift: -0.001297 -0.016055 -0.006710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7230604404 eV
energy without entropy= -90.7385004209 energy(sigma->0) = -90.72820710
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.973 0.005 4.213
2 1.232 3.007 0.004 4.243
3 1.237 2.976 0.005 4.218
4 1.241 2.939 0.006 4.185
5 0.672 0.958 0.311 1.941
6 0.670 0.951 0.310 1.931
7 0.672 0.953 0.298 1.924
8 0.672 0.933 0.294 1.899
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.15 15.70 1.23 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.961
User time (sec): 158.993
System time (sec): 0.968
Elapsed time (sec): 160.079
Maximum memory used (kb): 892532.
Average memory used (kb): N/A
Minor page faults: 174489
Major page faults: 0
Voluntary context switches: 3959