iterations/neb0_image08_iter86_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 00:29:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.218 0.489- 6 1.64 5 1.65
2 0.559 0.460 0.400- 8 1.64 6 1.64
3 0.329 0.353 0.678- 5 1.65 7 1.65
4 0.368 0.585 0.544- 7 1.65 8 1.65
5 0.333 0.221 0.578- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.603 0.307 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.515 0.675- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.100 0.664- 5 1.49
10 0.218 0.226 0.484- 5 1.49
11 0.663 0.245 0.324- 6 1.48
12 0.697 0.314 0.560- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.571 0.800- 7 1.49
15 0.333 0.844 0.417- 18 0.76
16 0.472 0.684 0.333- 8 1.48
17 0.608 0.671 0.538- 8 1.49
18 0.313 0.816 0.484- 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)
0.472071610 0.218477840 0.489288710
0.558579380 0.459585120 0.400377370
0.329464350 0.352588350 0.677762820
0.367943830 0.585093230 0.543624370
0.333305370 0.221213290 0.578158230
0.602512480 0.307425570 0.444389020
0.298709820 0.514743950 0.675278660
0.504568820 0.605063300 0.453681100
0.329847800 0.099614150 0.663640070
0.217762300 0.226324580 0.483633370
0.663445490 0.244652040 0.324498910
0.696875560 0.314321300 0.559890120
0.152241430 0.537965470 0.665380420
0.356413480 0.571321920 0.799953960
0.333144810 0.843592180 0.416612940
0.472206460 0.683966800 0.332655250
0.608327660 0.670706980 0.538407310
0.312665480 0.815861920 0.483825340
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)
0.47207161 0.21847784 0.48928871
0.55857938 0.45958512 0.40037737
0.32946435 0.35258835 0.67776282
0.36794383 0.58509323 0.54362437
0.33330537 0.22121329 0.57815823
0.60251248 0.30742557 0.44438902
0.29870982 0.51474395 0.67527866
0.50456882 0.60506330 0.45368110
0.32984780 0.09961415 0.66364007
0.21776230 0.22632458 0.48363337
0.66344549 0.24465204 0.32449891
0.69687556 0.31432130 0.55989012
0.15224143 0.53796547 0.66538042
0.35641348 0.57132192 0.79995396
0.33314481 0.84359218 0.41661294
0.47220646 0.68396680 0.33265525
0.60832766 0.67070698 0.53840731
0.31266548 0.81586192 0.48382534
position of ions in cartesian coordinates (Angst):
4.72071610 2.18477840 4.89288710
5.58579380 4.59585120 4.00377370
3.29464350 3.52588350 6.77762820
3.67943830 5.85093230 5.43624370
3.33305370 2.21213290 5.78158230
6.02512480 3.07425570 4.44389020
2.98709820 5.14743950 6.75278660
5.04568820 6.05063300 4.53681100
3.29847800 0.99614150 6.63640070
2.17762300 2.26324580 4.83633370
6.63445490 2.44652040 3.24498910
6.96875560 3.14321300 5.59890120
1.52241430 5.37965470 6.65380420
3.56413480 5.71321920 7.99953960
3.33144810 8.43592180 4.16612940
4.72206460 6.83966800 3.32655250
6.08327660 6.70706980 5.38407310
3.12665480 8.15861920 4.83825340
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3754592E+03 (-0.1427723E+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 = 1092.41504083
-Hartree energ DENC = -2884.07757646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17618068
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00557431
eigenvalues EBANDS = -265.78480698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.45923038 eV
energy without entropy = 375.45365606 energy(sigma->0) = 375.45737227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3717917E+03 (-0.3584563E+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 = 1092.41504083
-Hartree energ DENC = -2884.07757646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17618068
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00451375
eigenvalues EBANDS = -637.57547165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.66750514 eV
energy without entropy = 3.66299139 energy(sigma->0) = 3.66600056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003509E+03 (-0.1000099E+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 = 1092.41504083
-Hartree energ DENC = -2884.07757646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17618068
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01552189
eigenvalues EBANDS = -737.93738982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68340488 eV
energy without entropy = -96.69892677 energy(sigma->0) = -96.68857884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4398518E+01 (-0.4388391E+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 = 1092.41504083
-Hartree energ DENC = -2884.07757646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17618068
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02080476
eigenvalues EBANDS = -742.34119026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08192246 eV
energy without entropy = -101.10272722 energy(sigma->0) = -101.08885738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8774029E-01 (-0.8770136E-01)
number of electron 50.0000153 magnetization
augmentation part 2.6938407 magnetization
Broyden mixing:
rms(total) = 0.22629E+01 rms(broyden)= 0.22620E+01
rms(prec ) = 0.27651E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -2884.07757646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17618068
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02039742
eigenvalues EBANDS = -742.42852321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16966275 eV
energy without entropy = -101.19006016 energy(sigma->0) = -101.17646189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8593494E+01 (-0.3076639E+01)
number of electron 50.0000126 magnetization
augmentation part 2.1250184 magnetization
Broyden mixing:
rms(total) = 0.11850E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.13172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -2985.67968775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96540520
PAW double counting = 3149.94302917 -3088.32272149
entropy T*S EENTRO = 0.01867120
eigenvalues EBANDS = -637.55105730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57616896 eV
energy without entropy = -92.59484015 energy(sigma->0) = -92.58239269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8584767E+00 (-0.1679402E+00)
number of electron 50.0000123 magnetization
augmentation part 2.0395350 magnetization
Broyden mixing:
rms(total) = 0.48044E+00 rms(broyden)= 0.48038E+00
rms(prec ) = 0.58499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.1133 1.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3012.00186627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11701099
PAW double counting = 4852.92180297 -4791.42188542
entropy T*S EENTRO = 0.01630992
eigenvalues EBANDS = -612.39925651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71769230 eV
energy without entropy = -91.73400222 energy(sigma->0) = -91.72312894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3789248E+00 (-0.5589822E-01)
number of electron 50.0000124 magnetization
augmentation part 2.0592517 magnetization
Broyden mixing:
rms(total) = 0.16190E+00 rms(broyden)= 0.16189E+00
rms(prec ) = 0.22171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1896 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3027.76272010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41570276
PAW double counting = 5620.70228139 -5559.21111381
entropy T*S EENTRO = 0.01483580
eigenvalues EBANDS = -597.54794554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33876748 eV
energy without entropy = -91.35360328 energy(sigma->0) = -91.34371274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8285640E-01 (-0.1289662E-01)
number of electron 50.0000125 magnetization
augmentation part 2.0610010 magnetization
Broyden mixing:
rms(total) = 0.42465E-01 rms(broyden)= 0.42443E-01
rms(prec ) = 0.86385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
2.4671 1.0949 1.0949 1.7137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3043.59237708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41104924
PAW double counting = 5919.79612094 -5858.35837093
entropy T*S EENTRO = 0.01474879
eigenvalues EBANDS = -582.57727407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25591108 eV
energy without entropy = -91.27065987 energy(sigma->0) = -91.26082734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9389794E-02 (-0.4691533E-02)
number of electron 50.0000124 magnetization
augmentation part 2.0503030 magnetization
Broyden mixing:
rms(total) = 0.30730E-01 rms(broyden)= 0.30717E-01
rms(prec ) = 0.53673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
2.5018 2.5018 0.9464 1.1539 1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3053.86262486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81450665
PAW double counting = 5934.80295202 -5873.38020782
entropy T*S EENTRO = 0.01506000
eigenvalues EBANDS = -572.68639931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24652129 eV
energy without entropy = -91.26158128 energy(sigma->0) = -91.25154129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4713028E-02 (-0.1380042E-02)
number of electron 50.0000124 magnetization
augmentation part 2.0578957 magnetization
Broyden mixing:
rms(total) = 0.15598E-01 rms(broyden)= 0.15590E-01
rms(prec ) = 0.30446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
2.8330 2.0250 2.0250 0.9418 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3055.02066336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70684991
PAW double counting = 5843.94258311 -5782.47121563
entropy T*S EENTRO = 0.01497447
eigenvalues EBANDS = -571.47395484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25123431 eV
energy without entropy = -91.26620878 energy(sigma->0) = -91.25622580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2988804E-02 (-0.3265683E-03)
number of electron 50.0000124 magnetization
augmentation part 2.0587506 magnetization
Broyden mixing:
rms(total) = 0.12872E-01 rms(broyden)= 0.12871E-01
rms(prec ) = 0.20621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
3.6261 2.6007 1.9589 0.9857 1.0327 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3058.01382665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80711434
PAW double counting = 5866.17106458 -5804.69583691
entropy T*S EENTRO = 0.01491274
eigenvalues EBANDS = -568.58784325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25422312 eV
energy without entropy = -91.26913586 energy(sigma->0) = -91.25919403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.3696182E-02 (-0.1898022E-03)
number of electron 50.0000124 magnetization
augmentation part 2.0553400 magnetization
Broyden mixing:
rms(total) = 0.45710E-02 rms(broyden)= 0.45658E-02
rms(prec ) = 0.89665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8481
4.4607 2.5828 2.1493 1.3154 1.1529 1.1529 0.9517 1.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3059.60928645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82627186
PAW double counting = 5869.22798972 -5807.75604054
entropy T*S EENTRO = 0.01497437
eigenvalues EBANDS = -567.01202029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25791930 eV
energy without entropy = -91.27289367 energy(sigma->0) = -91.26291076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2995037E-02 (-0.5025040E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0549091 magnetization
Broyden mixing:
rms(total) = 0.40191E-02 rms(broyden)= 0.40177E-02
rms(prec ) = 0.61585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9564
5.6253 2.6700 2.4507 1.6675 0.9095 1.0700 1.0700 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3060.26444086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83791567
PAW double counting = 5876.50598100 -5815.03506578
entropy T*S EENTRO = 0.01499517
eigenvalues EBANDS = -566.37049156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26091434 eV
energy without entropy = -91.27590951 energy(sigma->0) = -91.26591273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2202681E-02 (-0.2052419E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0545780 magnetization
Broyden mixing:
rms(total) = 0.38157E-02 rms(broyden)= 0.38154E-02
rms(prec ) = 0.50719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0172
6.3985 2.8363 2.4661 1.9897 1.1858 1.1858 0.9574 0.9574 1.0976 1.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3060.53226389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84276550
PAW double counting = 5877.89156802 -5816.42284282
entropy T*S EENTRO = 0.01498490
eigenvalues EBANDS = -566.10752076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26311702 eV
energy without entropy = -91.27810192 energy(sigma->0) = -91.26811198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1067025E-02 (-0.3658973E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0561382 magnetization
Broyden mixing:
rms(total) = 0.21652E-02 rms(broyden)= 0.21626E-02
rms(prec ) = 0.28884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0162
6.9013 3.2096 2.5769 1.9982 1.1502 1.1502 1.1604 0.9366 0.9366 1.0793
1.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3060.28531676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82415035
PAW double counting = 5868.43206707 -5806.95957876
entropy T*S EENTRO = 0.01495618
eigenvalues EBANDS = -566.34065414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26418404 eV
energy without entropy = -91.27914022 energy(sigma->0) = -91.26916944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2987584E-03 (-0.5604685E-05)
number of electron 50.0000124 magnetization
augmentation part 2.0559452 magnetization
Broyden mixing:
rms(total) = 0.13576E-02 rms(broyden)= 0.13573E-02
rms(prec ) = 0.17343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.1495 3.4920 2.5863 2.2258 1.6347 1.1836 1.1836 1.1165 1.1165 0.9241
0.9241 0.7395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3060.31831419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82605056
PAW double counting = 5870.34359135 -5808.87205652
entropy T*S EENTRO = 0.01497654
eigenvalues EBANDS = -566.30892257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26448280 eV
energy without entropy = -91.27945934 energy(sigma->0) = -91.26947498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2397080E-03 (-0.4980134E-05)
number of electron 50.0000124 magnetization
augmentation part 2.0557769 magnetization
Broyden mixing:
rms(total) = 0.11444E-02 rms(broyden)= 0.11440E-02
rms(prec ) = 0.14315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0086
7.3619 4.0643 2.5740 2.4428 1.8331 1.1391 1.1391 1.0530 1.0530 0.9095
0.9095 0.8164 0.8164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3060.27964612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82445733
PAW double counting = 5870.29217177 -5808.82049419
entropy T*S EENTRO = 0.01498087
eigenvalues EBANDS = -566.34638420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26472251 eV
energy without entropy = -91.27970338 energy(sigma->0) = -91.26971613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4934765E-04 (-0.5997764E-06)
number of electron 50.0000124 magnetization
augmentation part 2.0556865 magnetization
Broyden mixing:
rms(total) = 0.59568E-03 rms(broyden)= 0.59559E-03
rms(prec ) = 0.74659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9910
7.5411 4.1955 2.6075 2.4735 1.8696 1.0791 1.0791 1.1445 1.1445 1.0333
1.0333 0.9244 0.8739 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3060.27685342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82456752
PAW double counting = 5870.56314715 -5809.09162555
entropy T*S EENTRO = 0.01497379
eigenvalues EBANDS = -566.34917338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26477186 eV
energy without entropy = -91.27974565 energy(sigma->0) = -91.26976312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3703411E-04 (-0.1787863E-05)
number of electron 50.0000124 magnetization
augmentation part 2.0556721 magnetization
Broyden mixing:
rms(total) = 0.52678E-03 rms(broyden)= 0.52616E-03
rms(prec ) = 0.67141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
7.7537 4.5766 2.6738 2.5236 1.8008 1.8008 0.9620 0.9620 1.1401 1.1401
1.0061 1.0061 0.9429 0.9429 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3060.27882848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82478405
PAW double counting = 5870.88962859 -5809.41814432
entropy T*S EENTRO = 0.01496672
eigenvalues EBANDS = -566.34740748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26480889 eV
energy without entropy = -91.27977562 energy(sigma->0) = -91.26979780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2011829E-04 (-0.3528177E-06)
number of electron 50.0000124 magnetization
augmentation part 2.0556538 magnetization
Broyden mixing:
rms(total) = 0.37730E-03 rms(broyden)= 0.37728E-03
rms(prec ) = 0.47927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9868
7.8815 4.7288 2.8119 2.4233 2.0273 2.0273 0.9939 0.9939 1.1534 1.1534
1.0630 1.0630 0.9321 0.9321 0.8021 0.8021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3060.28483346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82513569
PAW double counting = 5871.54142933 -5810.07010564
entropy T*S EENTRO = 0.01497021
eigenvalues EBANDS = -566.34161717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26482901 eV
energy without entropy = -91.27979922 energy(sigma->0) = -91.26981908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.8440383E-05 (-0.3672980E-06)
number of electron 50.0000124 magnetization
augmentation part 2.0556538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.41504083
-Hartree energ DENC = -3060.29159352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82558273
PAW double counting = 5871.85560973 -5810.38441274
entropy T*S EENTRO = 0.01497337
eigenvalues EBANDS = -566.33518904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26483745 eV
energy without entropy = -91.27981082 energy(sigma->0) = -91.26982857
--------------------------------------------------------------------------------------------------------
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 -79.6784 2 -79.6906 3 -79.7308 4 -79.7390 5 -93.1595
6 -93.1125 7 -93.1875 8 -93.1369 9 -39.6943 10 -39.6519
11 -39.6764 12 -39.6321 13 -39.7332 14 -39.7367 15 -40.3191
16 -39.6926 17 -39.6935 18 -40.3456
E-fermi : -5.7469 XC(G=0): -2.5854 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3192 2.00000
2 -23.7917 2.00000
3 -23.7871 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
13.678 -16.759 -0.044 -0.021 0.003 0.055 0.026 -0.004
-16.759 20.564 0.055 0.026 -0.004 -0.070 -0.033 0.005
-0.044 0.055 -10.249 0.012 -0.038 12.660 -0.016 0.051
-0.021 0.026 0.012 -10.250 0.062 -0.016 12.662 -0.083
0.003 -0.004 -0.038 0.062 -10.342 0.051 -0.083 12.784
0.055 -0.070 12.660 -0.016 0.051 -15.558 0.021 -0.068
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-0.004 0.005 0.051 -0.083 12.784 -0.068 0.112 -15.725
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.153 0.070 -0.010 0.062 0.028 -0.004
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0.153 0.142 2.267 -0.028 0.076 0.281 -0.017 0.052
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-0.004 -0.002 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 72.64746 1238.77758 -219.01213 -68.27601 -54.91973 -722.12306
Hartree 785.04528 1692.65877 582.56850 -53.89659 -38.76813 -469.48898
E(xc) -204.60269 -204.00338 -204.68512 -0.06275 -0.08884 -0.63933
Local -1438.35115 -3492.33456 -948.16079 122.14917 90.76295 1167.39611
n-local 15.14155 14.62894 15.30776 0.04701 0.17078 0.71241
augment 7.60855 6.93958 7.78413 0.00265 0.05366 0.76840
Kinetic 752.11812 733.73359 755.05840 -0.46608 2.91246 23.34637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8598277 -2.0664291 -3.6061989 -0.5025923 0.1231555 -0.0280710
in kB -4.5819511 -3.3107859 -5.7777700 -0.8052420 0.1973170 -0.0449746
external PRESSURE = -4.5568357 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.192E+03 0.640E+02 0.369E+02 -.210E+03 -.724E+02 -.138E+01 0.178E+02 0.849E+01 0.335E-04 -.547E-03 -.156E-03
-.118E+03 -.427E+02 0.170E+03 0.120E+03 0.438E+02 -.190E+03 -.182E+01 -.113E+01 0.197E+02 0.461E-04 0.280E-03 -.574E-03
0.682E+02 0.633E+02 -.195E+03 -.630E+02 -.693E+02 0.215E+03 -.522E+01 0.596E+01 -.199E+02 -.710E-04 0.102E-03 0.562E-03
0.964E+02 -.150E+03 0.122E+02 -.109E+03 0.160E+03 -.206E+02 0.131E+02 -.969E+01 0.841E+01 -.791E-04 0.268E-03 0.135E-04
0.117E+03 0.140E+03 -.137E+02 -.120E+03 -.142E+03 0.134E+02 0.275E+01 0.210E+01 0.144E+00 0.352E-03 0.300E-03 0.142E-03
-.170E+03 0.754E+02 0.383E+02 0.174E+03 -.763E+02 -.382E+02 -.315E+01 0.866E+00 -.175E+00 -.480E-03 0.181E-03 -.824E-04
0.108E+03 -.857E+02 -.135E+03 -.109E+03 0.873E+02 0.138E+03 0.178E+01 -.167E+01 -.238E+01 0.272E-03 -.304E-03 -.173E-03
-.795E+02 -.154E+03 0.549E+02 0.814E+02 0.157E+03 -.559E+02 -.192E+01 -.266E+01 0.959E+00 -.185E-03 -.432E-03 -.223E-05
0.109E+02 0.416E+02 -.286E+02 -.110E+02 -.442E+02 0.305E+02 0.723E-01 0.262E+01 -.184E+01 -.177E-04 -.332E-04 0.343E-04
0.458E+02 0.145E+02 0.272E+02 -.482E+02 -.144E+02 -.291E+02 0.242E+01 -.937E-01 0.199E+01 -.186E-04 0.131E-05 0.179E-04
-.314E+02 0.243E+02 0.392E+02 0.327E+02 -.257E+02 -.418E+02 -.132E+01 0.134E+01 0.262E+01 0.155E-04 -.775E-05 -.580E-04
-.454E+02 0.721E+01 -.295E+02 0.474E+02 -.707E+01 0.319E+02 -.198E+01 -.132E+00 -.242E+01 0.312E-04 0.187E-04 0.330E-04
0.515E+02 -.145E+02 -.103E+02 -.546E+02 0.150E+02 0.101E+02 0.315E+01 -.499E+00 0.216E+00 -.123E-04 -.201E-04 0.459E-04
-.628E+01 -.237E+02 -.488E+02 0.753E+01 0.249E+02 0.515E+02 -.124E+01 -.121E+01 -.269E+01 0.140E-04 0.440E-05 0.367E-04
0.535E+01 -.204E+02 0.288E+02 -.413E+01 0.223E+02 -.331E+02 -.133E+01 -.182E+01 0.446E+01 0.364E-04 0.897E-05 0.498E-04
0.909E+00 -.320E+02 0.433E+02 -.160E+01 0.338E+02 -.459E+02 0.709E+00 -.172E+01 0.266E+01 0.190E-04 0.152E-04 -.255E-04
-.399E+02 -.322E+02 -.196E+02 0.421E+02 0.336E+02 0.213E+02 -.218E+01 -.139E+01 -.178E+01 -.226E-04 0.368E-05 0.261E-05
0.193E+02 -.128E+02 -.116E+02 -.207E+02 0.111E+02 0.159E+02 0.139E+01 0.187E+01 -.445E+01 0.529E-04 0.173E-04 0.165E-04
-----------------------------------------------------------------------------------------------
-.386E+01 -.106E+02 -.140E+02 0.107E-13 -.941E-13 -.144E-12 0.387E+01 0.106E+02 0.140E+02 -.138E-04 -.143E-03 -.117E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72072 2.18478 4.89289 -0.154646 -0.015517 0.074707
5.58579 4.59585 4.00377 0.088466 -0.063072 0.047739
3.29464 3.52588 6.77763 -0.018449 0.055117 -0.047160
3.67944 5.85093 5.43624 0.018623 -0.066739 0.061959
3.33305 2.21213 5.78158 0.037532 -0.062039 -0.070569
6.02512 3.07426 4.44389 0.077706 0.007891 -0.028673
2.98710 5.14744 6.75279 0.044900 -0.089912 -0.056346
5.04569 6.05063 4.53681 -0.020569 -0.040003 -0.001640
3.29848 0.99614 6.63640 0.011743 0.038376 -0.020993
2.17762 2.26325 4.83633 0.040105 -0.002669 0.046352
6.63445 2.44652 3.24499 -0.003931 -0.063413 0.041330
6.96876 3.14321 5.59890 0.012637 0.010489 -0.046189
1.52241 5.37965 6.65380 -0.009249 0.007954 -0.001627
3.56413 5.71322 7.99954 0.007168 0.016766 0.010572
3.33145 8.43592 4.16613 -0.110767 0.096857 0.161187
4.72206 6.83967 3.32655 0.017578 -0.016422 0.004016
6.08328 6.70707 5.38407 0.001695 -0.011853 -0.020863
3.12665 8.15862 4.83825 -0.040541 0.198188 -0.153802
-----------------------------------------------------------------------------------
total drift: 0.003566 0.014108 0.013874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2648374506 eV
energy without entropy= -91.2798108193 energy(sigma->0) = -91.26982857
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.237 2.974 0.005 4.216
3 1.238 2.965 0.005 4.209
4 1.236 2.974 0.005 4.214
5 0.672 0.952 0.301 1.925
6 0.672 0.958 0.307 1.937
7 0.673 0.955 0.302 1.930
8 0.674 0.957 0.305 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.381
User time (sec): 155.542
System time (sec): 0.840
Elapsed time (sec): 156.508
Maximum memory used (kb): 893480.
Average memory used (kb): N/A
Minor page faults: 150626
Major page faults: 0
Voluntary context switches: 2607