iterations/neb0_image07_iter69_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 2024.09.29 23:41:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.220 0.485- 6 1.64 5 1.65
2 0.551 0.463 0.403- 8 1.63 6 1.63
3 0.331 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.588 0.550- 7 1.64 8 1.65
5 0.332 0.225 0.575- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.599 0.313 0.444- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.298 0.516 0.680- 13 1.48 14 1.48 3 1.64 4 1.64
8 0.502 0.610 0.455- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.103 0.659- 5 1.48
10 0.217 0.233 0.481- 5 1.49
11 0.662 0.255 0.323- 6 1.48
12 0.692 0.326 0.559- 6 1.48
13 0.152 0.539 0.671- 7 1.48
14 0.355 0.571 0.806- 7 1.48
15 0.349 0.816 0.421- 18 0.74
16 0.482 0.684 0.329- 8 1.48
17 0.603 0.680 0.540- 8 1.49
18 0.319 0.776 0.476- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470568390 0.220046480 0.485403460
0.550827570 0.463366100 0.403483340
0.330566590 0.354922740 0.675110760
0.368271790 0.588035500 0.549939370
0.332269730 0.224702760 0.574500810
0.599145710 0.312564690 0.443601870
0.298433820 0.515785490 0.679994360
0.501719750 0.610081880 0.455248710
0.326864890 0.103223930 0.659202920
0.216969810 0.233223840 0.481146420
0.662153420 0.255206480 0.322692440
0.692017530 0.326039610 0.558559960
0.152207420 0.538607160 0.671337200
0.354858030 0.570903000 0.805541280
0.349370500 0.815560790 0.421034540
0.481880260 0.684412510 0.328565130
0.603176250 0.679799840 0.539577600
0.318784680 0.776035160 0.476117800
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)
0.47056839 0.22004648 0.48540346
0.55082757 0.46336610 0.40348334
0.33056659 0.35492274 0.67511076
0.36827179 0.58803550 0.54993937
0.33226973 0.22470276 0.57450081
0.59914571 0.31256469 0.44360187
0.29843382 0.51578549 0.67999436
0.50171975 0.61008188 0.45524871
0.32686489 0.10322393 0.65920292
0.21696981 0.23322384 0.48114642
0.66215342 0.25520648 0.32269244
0.69201753 0.32603961 0.55855996
0.15220742 0.53860716 0.67133720
0.35485803 0.57090300 0.80554128
0.34937050 0.81556079 0.42103454
0.48188026 0.68441251 0.32856513
0.60317625 0.67979984 0.53957760
0.31878468 0.77603516 0.47611780
position of ions in cartesian coordinates (Angst):
4.70568390 2.20046480 4.85403460
5.50827570 4.63366100 4.03483340
3.30566590 3.54922740 6.75110760
3.68271790 5.88035500 5.49939370
3.32269730 2.24702760 5.74500810
5.99145710 3.12564690 4.43601870
2.98433820 5.15785490 6.79994360
5.01719750 6.10081880 4.55248710
3.26864890 1.03223930 6.59202920
2.16969810 2.33223840 4.81146420
6.62153420 2.55206480 3.22692440
6.92017530 3.26039610 5.58559960
1.52207420 5.38607160 6.71337200
3.54858030 5.70903000 8.05541280
3.49370500 8.15560790 4.21034540
4.81880260 6.84412510 3.28565130
6.03176250 6.79799840 5.39577600
3.18784680 7.76035160 4.76117800
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4062 (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) : 0.3786902E+03 (-0.1428766E+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 = 1132.08959564
-Hartree energ DENC = -2920.42717603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48357169
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00379556
eigenvalues EBANDS = -266.18435514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.69024970 eV
energy without entropy = 378.68645415 energy(sigma->0) = 378.68898452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3742767E+03 (-0.3609606E+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 = 1132.08959564
-Hartree energ DENC = -2920.42717603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48357169
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00556355
eigenvalues EBANDS = -640.46279677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.41357607 eV
energy without entropy = 4.40801252 energy(sigma->0) = 4.41172155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008622E+03 (-0.1005360E+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 = 1132.08959564
-Hartree energ DENC = -2920.42717603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48357169
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01509901
eigenvalues EBANDS = -741.33456245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.44865416 eV
energy without entropy = -96.46375317 energy(sigma->0) = -96.45368716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4478327E+01 (-0.4467835E+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 = 1132.08959564
-Hartree energ DENC = -2920.42717603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48357169
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01987648
eigenvalues EBANDS = -745.81766675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.92698099 eV
energy without entropy = -100.94685747 energy(sigma->0) = -100.93360648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8776295E-01 (-0.8772527E-01)
number of electron 50.0000039 magnetization
augmentation part 2.7013969 magnetization
Broyden mixing:
rms(total) = 0.22839E+01 rms(broyden)= 0.22830E+01
rms(prec ) = 0.27853E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -2920.42717603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48357169
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01948257
eigenvalues EBANDS = -745.90503579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.01474394 eV
energy without entropy = -101.03422650 energy(sigma->0) = -101.02123813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8666045E+01 (-0.3067907E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1366161 magnetization
Broyden mixing:
rms(total) = 0.11971E+01 rms(broyden)= 0.11967E+01
rms(prec ) = 0.13304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
1.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3022.75409290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.26994444
PAW double counting = 3175.06926992 -3113.47059248
entropy T*S EENTRO = 0.02012489
eigenvalues EBANDS = -640.20810009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.34869939 eV
energy without entropy = -92.36882428 energy(sigma->0) = -92.35540769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8904906E+00 (-0.1677156E+00)
number of electron 50.0000031 magnetization
augmentation part 2.0483344 magnetization
Broyden mixing:
rms(total) = 0.48296E+00 rms(broyden)= 0.48289E+00
rms(prec ) = 0.58807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.1102 1.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3050.17812022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.47031960
PAW double counting = 4930.50775148 -4869.04721448
entropy T*S EENTRO = 0.01698174
eigenvalues EBANDS = -613.95267376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45820880 eV
energy without entropy = -91.47519054 energy(sigma->0) = -91.46386938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3866493E+00 (-0.5660339E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0675757 magnetization
Broyden mixing:
rms(total) = 0.16263E+00 rms(broyden)= 0.16262E+00
rms(prec ) = 0.22320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1838 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3066.27215225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77312858
PAW double counting = 5715.12688681 -5653.68014490
entropy T*S EENTRO = 0.01484209
eigenvalues EBANDS = -598.75886670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07155955 eV
energy without entropy = -91.08640164 energy(sigma->0) = -91.07650691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8502501E-01 (-0.1333943E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0699147 magnetization
Broyden mixing:
rms(total) = 0.42958E-01 rms(broyden)= 0.42936E-01
rms(prec ) = 0.87598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5955
2.4679 1.0979 1.0979 1.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3082.26580336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76565113
PAW double counting = 6017.80797146 -5956.41605912
entropy T*S EENTRO = 0.01457570
eigenvalues EBANDS = -583.61761719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98653454 eV
energy without entropy = -91.00111024 energy(sigma->0) = -90.99139311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9995959E-02 (-0.4955687E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0590267 magnetization
Broyden mixing:
rms(total) = 0.31549E-01 rms(broyden)= 0.31536E-01
rms(prec ) = 0.54438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
2.4664 2.4664 0.9371 1.1481 1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3092.88809286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18107243
PAW double counting = 6034.51368919 -5973.13739541
entropy T*S EENTRO = 0.01478834
eigenvalues EBANDS = -573.38534710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97653858 eV
energy without entropy = -90.99132692 energy(sigma->0) = -90.98146803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4516087E-02 (-0.1332404E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0662352 magnetization
Broyden mixing:
rms(total) = 0.14495E-01 rms(broyden)= 0.14486E-01
rms(prec ) = 0.30368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
2.7800 2.2049 1.6544 0.9329 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3093.86442109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07237323
PAW double counting = 5946.08782780 -5884.66333017
entropy T*S EENTRO = 0.01466059
eigenvalues EBANDS = -572.35291188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98105467 eV
energy without entropy = -90.99571526 energy(sigma->0) = -90.98594153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3028155E-02 (-0.3619698E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0682463 magnetization
Broyden mixing:
rms(total) = 0.14947E-01 rms(broyden)= 0.14946E-01
rms(prec ) = 0.23178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
3.4055 2.6593 1.8320 1.0168 1.0168 1.1392 1.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3096.65587834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15503483
PAW double counting = 5960.19681511 -5898.76570711
entropy T*S EENTRO = 0.01460808
eigenvalues EBANDS = -569.65370223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98408282 eV
energy without entropy = -90.99869091 energy(sigma->0) = -90.98895219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3942415E-02 (-0.3196269E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0635044 magnetization
Broyden mixing:
rms(total) = 0.59616E-02 rms(broyden)= 0.59536E-02
rms(prec ) = 0.10334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
4.1677 2.5019 2.2575 1.1135 1.1135 0.9846 1.0485 1.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3098.56464540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18916437
PAW double counting = 5968.35142256 -5906.92607201
entropy T*S EENTRO = 0.01468207
eigenvalues EBANDS = -567.77732368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98802524 eV
energy without entropy = -91.00270731 energy(sigma->0) = -90.99291926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2318284E-02 (-0.5264769E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0630704 magnetization
Broyden mixing:
rms(total) = 0.57371E-02 rms(broyden)= 0.57364E-02
rms(prec ) = 0.82554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9313
5.5348 2.6800 2.4143 1.5399 0.9229 1.1042 1.1042 1.0405 1.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3099.27720675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20818986
PAW double counting = 5977.51331800 -5916.08850086
entropy T*S EENTRO = 0.01469138
eigenvalues EBANDS = -567.08558199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99034352 eV
energy without entropy = -91.00503491 energy(sigma->0) = -90.99524065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2898004E-02 (-0.3932452E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0635690 magnetization
Broyden mixing:
rms(total) = 0.33457E-02 rms(broyden)= 0.33451E-02
rms(prec ) = 0.46979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9521
6.2200 2.7357 2.3808 2.0148 0.9402 0.9402 1.0889 1.0889 1.0557 1.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3099.49392086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20370262
PAW double counting = 5972.91518541 -5911.49124705
entropy T*S EENTRO = 0.01470470
eigenvalues EBANDS = -566.86641319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99324153 eV
energy without entropy = -91.00794623 energy(sigma->0) = -90.99814309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1088219E-02 (-0.3465083E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0652343 magnetization
Broyden mixing:
rms(total) = 0.26920E-02 rms(broyden)= 0.26899E-02
rms(prec ) = 0.35556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0244
6.7312 3.2177 2.6190 1.9834 1.4267 1.0832 1.0832 1.1430 1.1430 0.9187
0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3099.26692239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18549171
PAW double counting = 5965.32505129 -5903.89767817
entropy T*S EENTRO = 0.01469436
eigenvalues EBANDS = -567.07971339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99432975 eV
energy without entropy = -91.00902411 energy(sigma->0) = -90.99922787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.5988922E-03 (-0.8689825E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0648052 magnetization
Broyden mixing:
rms(total) = 0.12741E-02 rms(broyden)= 0.12736E-02
rms(prec ) = 0.16189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0513
7.1903 3.6956 2.6440 2.2972 1.7528 1.0666 1.0666 1.0897 1.0897 0.9089
0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3099.31747743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18847436
PAW double counting = 5969.24491581 -5907.81872090
entropy T*S EENTRO = 0.01469421
eigenvalues EBANDS = -567.03156152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99492864 eV
energy without entropy = -91.00962285 energy(sigma->0) = -90.99982671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1953902E-03 (-0.2497586E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0646343 magnetization
Broyden mixing:
rms(total) = 0.68404E-03 rms(broyden)= 0.68391E-03
rms(prec ) = 0.87593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0290
7.4189 3.9584 2.6195 2.3344 1.7697 1.0906 1.0906 1.1041 1.1041 1.0439
1.0439 0.8992 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3099.28578089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18702685
PAW double counting = 5969.69876892 -5908.27263360
entropy T*S EENTRO = 0.01469772
eigenvalues EBANDS = -567.06194986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99512403 eV
energy without entropy = -91.00982175 energy(sigma->0) = -91.00002327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5619417E-04 (-0.7703585E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0644756 magnetization
Broyden mixing:
rms(total) = 0.19104E-03 rms(broyden)= 0.19052E-03
rms(prec ) = 0.31448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0545
7.6754 4.4107 2.5973 2.5973 1.7809 1.6403 1.1048 1.1048 1.1388 1.1388
0.9021 0.9021 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3099.29255760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18773202
PAW double counting = 5970.05945786 -5908.63360335
entropy T*S EENTRO = 0.01470417
eigenvalues EBANDS = -567.05566016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99518022 eV
energy without entropy = -91.00988439 energy(sigma->0) = -91.00008161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4845627E-04 (-0.6014780E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0644369 magnetization
Broyden mixing:
rms(total) = 0.26310E-03 rms(broyden)= 0.26302E-03
rms(prec ) = 0.33645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0525
7.8218 4.7560 2.7252 2.7252 1.8404 1.8404 1.0762 1.0762 1.0961 1.0961
1.0457 1.0457 0.9296 0.9296 0.7840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3099.28854374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18770738
PAW double counting = 5970.18759338 -5908.76180814
entropy T*S EENTRO = 0.01470551
eigenvalues EBANDS = -567.05962990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99522868 eV
energy without entropy = -91.00993419 energy(sigma->0) = -91.00013052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1313052E-04 (-0.1590757E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0644265 magnetization
Broyden mixing:
rms(total) = 0.20629E-03 rms(broyden)= 0.20628E-03
rms(prec ) = 0.25366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0695
7.9160 4.9617 2.8105 2.8105 2.0647 2.0647 1.1562 1.1562 1.2276 1.2276
1.0742 1.0742 0.9140 0.9140 0.8701 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3099.28861298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18773910
PAW double counting = 5970.23885784 -5908.81307594
entropy T*S EENTRO = 0.01470250
eigenvalues EBANDS = -567.05959917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99524181 eV
energy without entropy = -91.00994431 energy(sigma->0) = -91.00014264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.5693251E-05 (-0.1777676E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0644265 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.08959564
-Hartree energ DENC = -3099.29009773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18778005
PAW double counting = 5970.19492268 -5908.76911521
entropy T*S EENTRO = 0.01469902
eigenvalues EBANDS = -567.05818316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99524750 eV
energy without entropy = -91.00994653 energy(sigma->0) = -91.00014718
--------------------------------------------------------------------------------------------------------
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 -79.6966 2 -79.6291 3 -79.7423 4 -79.7226 5 -93.1389
6 -93.0523 7 -93.1808 8 -93.1192 9 -39.6935 10 -39.6753
11 -39.7011 12 -39.6502 13 -39.7559 14 -39.7716 15 -40.3755
16 -39.6462 17 -39.6309 18 -40.4986
E-fermi : -5.7261 XC(G=0): -2.5706 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3611 2.00000
2 -23.8144 2.00000
3 -23.8073 2.00000
4 -23.2378 2.00000
5 -14.3019 2.00000
6 -13.0702 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
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-16.762 20.567 0.058 0.028 -0.004 -0.074 -0.036 0.005
-0.046 0.058 -10.254 0.011 -0.038 12.667 -0.014 0.051
-0.022 0.028 0.011 -10.253 0.061 -0.014 12.666 -0.081
0.003 -0.004 -0.038 0.061 -10.345 0.051 -0.081 12.789
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0.028 -0.036 -0.014 12.666 -0.081 0.019 -15.566 0.110
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total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.163 0.075 -0.011 0.066 0.031 -0.005
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0.163 0.149 2.276 -0.028 0.078 0.285 -0.016 0.053
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-0.005 -0.002 0.053 -0.083 0.409 0.015 -0.023 0.076
------------------------ 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 53.42644 1272.50841 -193.84742 -64.53732 -46.94115 -731.00581
Hartree 774.51619 1714.49180 610.28027 -52.33303 -35.91396 -475.49063
E(xc) -204.95392 -204.28020 -205.13594 -0.09051 -0.11783 -0.64472
Local -1408.02226 -3546.07741 -1003.46560 117.36176 80.09269 1182.44285
n-local 14.48330 14.48122 15.99067 0.47592 0.70269 0.24886
augment 7.68971 6.97423 7.78052 -0.05887 -0.02986 0.78582
Kinetic 753.73610 734.91999 757.84860 -2.29610 1.76040 23.97547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5913749 0.5510988 -3.0158623 -1.4781526 -0.4470202 0.3118348
in kB -2.5496648 0.8829580 -4.8319462 -2.3682626 -0.7162056 0.4996146
external PRESSURE = -2.1662177 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.199E+03 0.690E+02 0.376E+02 -.218E+03 -.782E+02 -.143E+01 0.187E+02 0.924E+01 -.656E-04 -.330E-03 -.131E-03
-.114E+03 -.413E+02 0.171E+03 0.114E+03 0.421E+02 -.190E+03 0.123E+00 -.847E+00 0.190E+02 -.882E-04 0.233E-03 -.164E-03
0.668E+02 0.693E+02 -.193E+03 -.608E+02 -.757E+02 0.212E+03 -.596E+01 0.628E+01 -.184E+02 -.258E-03 0.310E-03 -.493E-03
0.928E+02 -.150E+03 -.203E+00 -.104E+03 0.159E+03 -.649E+01 0.116E+02 -.903E+01 0.663E+01 0.978E-04 -.489E-04 0.131E-03
0.119E+03 0.141E+03 -.115E+02 -.122E+03 -.143E+03 0.113E+02 0.286E+01 0.209E+01 0.201E+00 0.197E-03 -.540E-03 -.573E-03
-.174E+03 0.770E+02 0.397E+02 0.177E+03 -.769E+02 -.396E+02 -.298E+01 -.963E-01 -.175E+00 -.337E-03 0.842E-04 -.798E-04
0.109E+03 -.843E+02 -.142E+03 -.111E+03 0.856E+02 0.144E+03 0.186E+01 -.123E+01 -.236E+01 0.182E-04 0.797E-03 -.251E-03
-.794E+02 -.157E+03 0.561E+02 0.826E+02 0.159E+03 -.576E+02 -.312E+01 -.190E+01 0.152E+01 -.244E-03 -.286E-03 0.809E-04
0.118E+02 0.422E+02 -.281E+02 -.119E+02 -.449E+02 0.300E+02 0.116E+00 0.264E+01 -.185E+01 -.858E-05 -.643E-04 -.216E-04
0.465E+02 0.141E+02 0.275E+02 -.490E+02 -.140E+02 -.296E+02 0.246E+01 -.174E+00 0.200E+01 0.504E-06 -.222E-04 -.123E-04
-.324E+02 0.231E+02 0.398E+02 0.338E+02 -.245E+02 -.425E+02 -.137E+01 0.123E+01 0.268E+01 0.454E-05 -.254E-04 -.401E-04
-.463E+02 0.603E+01 -.299E+02 0.484E+02 -.586E+01 0.324E+02 -.198E+01 -.318E+00 -.246E+01 0.216E-04 0.338E-05 0.228E-04
0.518E+02 -.142E+02 -.112E+02 -.551E+02 0.147E+02 0.110E+02 0.317E+01 -.493E+00 0.186E+00 0.105E-04 0.138E-04 0.190E-04
-.593E+01 -.229E+02 -.494E+02 0.720E+01 0.241E+02 0.522E+02 -.122E+01 -.120E+01 -.273E+01 -.465E-05 0.390E-04 0.481E-05
0.352E+01 -.310E+02 0.273E+02 -.154E+01 0.343E+02 -.313E+02 -.208E+01 -.276E+01 0.386E+01 0.104E-04 0.801E-05 0.416E-04
-.249E+01 -.315E+02 0.446E+02 0.195E+01 0.330E+02 -.473E+02 0.366E+00 -.160E+01 0.280E+01 0.354E-05 0.111E-04 0.295E-06
-.400E+02 -.329E+02 -.193E+02 0.422E+02 0.343E+02 0.210E+02 -.212E+01 -.149E+01 -.177E+01 -.415E-04 0.751E-06 -.691E-05
0.265E+02 -.200E+02 -.473E+01 -.291E+02 0.175E+02 0.874E+01 0.221E+01 0.278E+01 -.385E+01 0.366E-04 0.101E-04 0.190E-04
-----------------------------------------------------------------------------------------------
-.254E+01 -.126E+02 -.145E+02 0.391E-13 0.924E-13 0.355E-14 0.253E+01 0.126E+02 0.145E+02 -.648E-03 0.194E-03 -.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70568 2.20046 4.85403 -0.104016 -0.118266 0.095335
5.50828 4.63366 4.03483 0.180060 -0.071283 -0.113679
3.30567 3.54923 6.75111 0.005539 -0.110202 0.127267
3.68272 5.88035 5.49939 -0.010210 -0.020623 -0.061685
3.32270 2.24703 5.74501 0.007953 -0.067820 0.000821
5.99146 3.12565 4.43602 0.100413 0.072936 -0.038860
2.98434 5.15785 6.79994 0.099586 0.027566 -0.210390
5.01720 6.10082 4.55249 0.145308 -0.007773 0.058729
3.26865 1.03224 6.59203 0.010672 -0.052259 0.009691
2.16970 2.33224 4.81146 -0.053608 -0.013508 -0.044096
6.62153 2.55206 3.22692 0.051836 -0.163252 0.002125
6.92018 3.26040 5.58560 0.126639 -0.149254 0.098523
1.52207 5.38607 6.71337 -0.084195 0.022642 -0.021124
3.54858 5.70903 8.05541 0.053712 -0.009006 0.059486
3.49370 8.15561 4.21035 -0.097670 0.502063 -0.187900
4.81880 6.84413 3.28565 -0.178572 -0.033531 0.081065
6.03176 6.79800 5.39578 0.053361 -0.081889 -0.012954
3.18785 7.76035 4.76118 -0.306808 0.273458 0.157645
-----------------------------------------------------------------------------------
total drift: -0.003820 0.016068 -0.010834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9952475028 eV
energy without entropy= -91.0099465276 energy(sigma->0) = -91.00014718
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.216
2 1.237 2.984 0.005 4.226
3 1.237 2.973 0.005 4.215
4 1.234 2.979 0.005 4.218
5 0.673 0.958 0.304 1.936
6 0.674 0.969 0.314 1.957
7 0.673 0.960 0.308 1.941
8 0.674 0.957 0.308 1.939
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.161 0.001 0.000 0.162
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.18 15.76 1.26 26.20
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 156.912
User time (sec): 156.085
System time (sec): 0.828
Elapsed time (sec): 156.997
Maximum memory used (kb): 887588.
Average memory used (kb): N/A
Minor page faults: 174568
Major page faults: 0
Voluntary context switches: 2205