./iterations/neb0_image01_iter266_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 08:55:08
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 0.462 0.260 0.480- 6 1.64 5 1.64
2 0.554 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.368 0.685- 5 1.64 7 1.65
4 0.273 0.631 0.620- 18 0.97 7 1.65
5 0.327 0.249 0.572- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.541 0.642 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.333 0.119 0.644- 5 1.48
10 0.208 0.258 0.484- 5 1.49
11 0.662 0.252 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.746- 7 1.48
14 0.320 0.548 0.861- 7 1.49
15 0.408 0.682 0.304- 8 1.49
16 0.651 0.705 0.281- 8 1.49
17 0.552 0.688 0.501- 8 1.50
18 0.359 0.676 0.617- 4 0.97
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)
0.462164040 0.259860730 0.479989640
0.554125960 0.478256530 0.349646750
0.321678570 0.368452460 0.684777210
0.272814550 0.631056390 0.620320200
0.327281470 0.248825770 0.572442240
0.594999780 0.339139080 0.426389530
0.254022490 0.511081990 0.732432070
0.540533390 0.642091210 0.358641250
0.332650010 0.118781050 0.643887180
0.208080850 0.257514190 0.483729040
0.661853410 0.251608670 0.326956440
0.682806650 0.372121390 0.542403790
0.107217600 0.493978290 0.745599540
0.320440490 0.547734870 0.860630940
0.408115330 0.682470120 0.304166660
0.650840920 0.705371300 0.281199020
0.551811350 0.687882990 0.501137390
0.358649040 0.676290670 0.616709010
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)
0.46216404 0.25986073 0.47998964
0.55412596 0.47825653 0.34964675
0.32167857 0.36845246 0.68477721
0.27281455 0.63105639 0.62032020
0.32728147 0.24882577 0.57244224
0.59499978 0.33913908 0.42638953
0.25402249 0.51108199 0.73243207
0.54053339 0.64209121 0.35864125
0.33265001 0.11878105 0.64388718
0.20808085 0.25751419 0.48372904
0.66185341 0.25160867 0.32695644
0.68280665 0.37212139 0.54240379
0.10721760 0.49397829 0.74559954
0.32044049 0.54773487 0.86063094
0.40811533 0.68247012 0.30416666
0.65084092 0.70537130 0.28119902
0.55181135 0.68788299 0.50113739
0.35864904 0.67629067 0.61670901
position of ions in cartesian coordinates (Angst):
4.62164040 2.59860730 4.79989640
5.54125960 4.78256530 3.49646750
3.21678570 3.68452460 6.84777210
2.72814550 6.31056390 6.20320200
3.27281470 2.48825770 5.72442240
5.94999780 3.39139080 4.26389530
2.54022490 5.11081990 7.32432070
5.40533390 6.42091210 3.58641250
3.32650010 1.18781050 6.43887180
2.08080850 2.57514190 4.83729040
6.61853410 2.51608670 3.26956440
6.82806650 3.72121390 5.42403790
1.07217600 4.93978290 7.45599540
3.20440490 5.47734870 8.60630940
4.08115330 6.82470120 3.04166660
6.50840920 7.05371300 2.81199020
5.51811350 6.87882990 5.01137390
3.58649040 6.76290670 6.16709010
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3628200E+03 (-0.1433112E+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 = 838.41638004
-Hartree energ DENC = -2632.81113507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85474962
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00989318
eigenvalues EBANDS = -275.37469924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.82000651 eV
energy without entropy = 362.81011333 energy(sigma->0) = 362.81670879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3588314E+03 (-0.3446847E+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 = 838.41638004
-Hartree energ DENC = -2632.81113507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85474962
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00163674
eigenvalues EBANDS = -634.19780833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.98864098 eV
energy without entropy = 3.98700424 energy(sigma->0) = 3.98809540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9945919E+02 (-0.9910267E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2632.81113507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85474962
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02234356
eigenvalues EBANDS = -733.67770307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47054693 eV
energy without entropy = -95.49289050 energy(sigma->0) = -95.47799479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4765969E+01 (-0.4752877E+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 = 838.41638004
-Hartree energ DENC = -2632.81113507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85474962
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03083080
eigenvalues EBANDS = -738.45215931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23651593 eV
energy without entropy = -100.26734673 energy(sigma->0) = -100.24679287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9300897E-01 (-0.9297053E-01)
number of electron 50.0000160 magnetization
augmentation part 2.6707404 magnetization
Broyden mixing:
rms(total) = 0.22221E+01 rms(broyden)= 0.22211E+01
rms(prec ) = 0.27323E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2632.81113507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85474962
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03040992
eigenvalues EBANDS = -738.54474739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32952490 eV
energy without entropy = -100.35993482 energy(sigma->0) = -100.33966154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8625997E+01 (-0.3093872E+01)
number of electron 50.0000136 magnetization
augmentation part 2.1074928 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11690E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2735.83819147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62563889
PAW double counting = 3105.78827028 -3044.20110158
entropy T*S EENTRO = 0.02002521
eigenvalues EBANDS = -632.14970080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70352824 eV
energy without entropy = -91.72355345 energy(sigma->0) = -91.71020331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8093568E+00 (-0.1834575E+00)
number of electron 50.0000134 magnetization
augmentation part 2.0205438 magnetization
Broyden mixing:
rms(total) = 0.48417E+00 rms(broyden)= 0.48410E+00
rms(prec ) = 0.58984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1412 1.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2761.94133742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71316560
PAW double counting = 4731.77273160 -4670.29413004
entropy T*S EENTRO = 0.01876539
eigenvalues EBANDS = -607.21489785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89417149 eV
energy without entropy = -90.91293688 energy(sigma->0) = -90.90042662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3787318E+00 (-0.5550429E-01)
number of electron 50.0000135 magnetization
augmentation part 2.0440315 magnetization
Broyden mixing:
rms(total) = 0.16823E+00 rms(broyden)= 0.16821E+00
rms(prec ) = 0.22803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2072 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2776.80700893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94944051
PAW double counting = 5444.86968388 -5383.39160882
entropy T*S EENTRO = 0.01808018
eigenvalues EBANDS = -593.20555776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51543970 eV
energy without entropy = -90.53351988 energy(sigma->0) = -90.52146643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8418348E-01 (-0.1356009E-01)
number of electron 50.0000135 magnetization
augmentation part 2.0471594 magnetization
Broyden mixing:
rms(total) = 0.42628E-01 rms(broyden)= 0.42605E-01
rms(prec ) = 0.84149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
2.3785 1.1076 1.1076 1.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2792.78246148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98568388
PAW double counting = 5757.24198922 -5695.81972499
entropy T*S EENTRO = 0.01761241
eigenvalues EBANDS = -578.12588650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43125622 eV
energy without entropy = -90.44886863 energy(sigma->0) = -90.43712702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4877977E-02 (-0.4559892E-02)
number of electron 50.0000134 magnetization
augmentation part 2.0361291 magnetization
Broyden mixing:
rms(total) = 0.31644E-01 rms(broyden)= 0.31631E-01
rms(prec ) = 0.53520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
2.2840 2.2840 0.9096 1.1164 1.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2801.46618576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35412345
PAW double counting = 5794.09709141 -5732.68845276
entropy T*S EENTRO = 0.01743509
eigenvalues EBANDS = -569.79192090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42637824 eV
energy without entropy = -90.44381333 energy(sigma->0) = -90.43218994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3766323E-02 (-0.6460604E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0383494 magnetization
Broyden mixing:
rms(total) = 0.13920E-01 rms(broyden)= 0.13918E-01
rms(prec ) = 0.32217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
2.6771 1.9557 1.0452 1.1476 1.2318 1.2318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2802.38133152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30418520
PAW double counting = 5742.53565627 -5681.09437429
entropy T*S EENTRO = 0.01713663
eigenvalues EBANDS = -568.86294808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43014457 eV
energy without entropy = -90.44728120 energy(sigma->0) = -90.43585678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3605085E-02 (-0.7224143E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0431347 magnetization
Broyden mixing:
rms(total) = 0.13160E-01 rms(broyden)= 0.13149E-01
rms(prec ) = 0.23187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
2.6092 2.6092 0.9541 1.1244 1.1244 1.0923 1.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2804.71773852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37095753
PAW double counting = 5739.20162326 -5677.74674973
entropy T*S EENTRO = 0.01675784
eigenvalues EBANDS = -566.61013127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43374965 eV
energy without entropy = -90.45050749 energy(sigma->0) = -90.43933560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.2616627E-02 (-0.1646806E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0415432 magnetization
Broyden mixing:
rms(total) = 0.74924E-02 rms(broyden)= 0.74910E-02
rms(prec ) = 0.14509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
3.3122 2.5790 2.0125 0.9282 1.0868 1.0868 1.0878 1.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2805.62439105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36104696
PAW double counting = 5721.50294764 -5660.04654604
entropy T*S EENTRO = 0.01680956
eigenvalues EBANDS = -565.69776459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43636628 eV
energy without entropy = -90.45317584 energy(sigma->0) = -90.44196947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3017849E-02 (-0.1300058E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0403068 magnetization
Broyden mixing:
rms(total) = 0.59271E-02 rms(broyden)= 0.59242E-02
rms(prec ) = 0.92622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
4.4250 2.4661 2.3614 1.1372 1.1372 1.0520 0.9029 0.9816 0.9816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2807.01616533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39400039
PAW double counting = 5730.54040086 -5669.08448887
entropy T*S EENTRO = 0.01671445
eigenvalues EBANDS = -564.34137686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43938413 eV
energy without entropy = -90.45609857 energy(sigma->0) = -90.44495561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1961913E-02 (-0.3729599E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0392057 magnetization
Broyden mixing:
rms(total) = 0.46498E-02 rms(broyden)= 0.46486E-02
rms(prec ) = 0.68263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
5.1833 2.6438 2.3772 1.4624 1.0709 1.0709 1.0733 1.0733 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2807.55365543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40953615
PAW double counting = 5735.86454733 -5674.41189780
entropy T*S EENTRO = 0.01661584
eigenvalues EBANDS = -563.81802337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44134604 eV
energy without entropy = -90.45796188 energy(sigma->0) = -90.44688466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1491785E-02 (-0.8504264E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0412371 magnetization
Broyden mixing:
rms(total) = 0.36082E-02 rms(broyden)= 0.36038E-02
rms(prec ) = 0.49733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8869
6.1031 3.0322 2.5761 1.8496 1.0193 1.0193 1.1345 1.1345 1.0752 0.9396
0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2807.46929924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39368258
PAW double counting = 5730.18896286 -5668.73169383
entropy T*S EENTRO = 0.01655826
eigenvalues EBANDS = -563.89257970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44283783 eV
energy without entropy = -90.45939609 energy(sigma->0) = -90.44835725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7104060E-03 (-0.1293944E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0412358 magnetization
Broyden mixing:
rms(total) = 0.26405E-02 rms(broyden)= 0.26402E-02
rms(prec ) = 0.33371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8718
6.5030 3.0977 2.5034 2.1393 1.0323 1.0323 1.1419 1.1419 1.0583 0.8922
0.9596 0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2807.51762125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39278499
PAW double counting = 5731.88091322 -5670.42379078
entropy T*S EENTRO = 0.01659461
eigenvalues EBANDS = -563.84396026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44354823 eV
energy without entropy = -90.46014284 energy(sigma->0) = -90.44907977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2517252E-03 (-0.1068681E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0409235 magnetization
Broyden mixing:
rms(total) = 0.92570E-03 rms(broyden)= 0.92373E-03
rms(prec ) = 0.12619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
6.9767 3.4739 2.4746 2.4746 1.6596 1.0496 1.0496 1.1558 1.1558 1.0121
1.0121 0.8778 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2807.48627828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39068411
PAW double counting = 5732.44012498 -5670.98282489
entropy T*S EENTRO = 0.01660321
eigenvalues EBANDS = -563.87364033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44379996 eV
energy without entropy = -90.46040317 energy(sigma->0) = -90.44933436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.1651543E-03 (-0.3126890E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0405744 magnetization
Broyden mixing:
rms(total) = 0.57965E-03 rms(broyden)= 0.57901E-03
rms(prec ) = 0.74511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
7.2814 4.0869 2.7041 2.2451 1.8202 1.0318 1.0318 1.1255 1.1255 1.0840
1.0840 0.9640 0.8478 0.8478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2807.50764079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39248660
PAW double counting = 5734.20033214 -5672.74365206
entropy T*S EENTRO = 0.01659434
eigenvalues EBANDS = -563.85361658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44396511 eV
energy without entropy = -90.46055945 energy(sigma->0) = -90.44949656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2991711E-04 (-0.5274926E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0404968 magnetization
Broyden mixing:
rms(total) = 0.75469E-03 rms(broyden)= 0.75460E-03
rms(prec ) = 0.92838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
7.5283 4.1510 2.5661 2.0302 2.0302 1.5696 1.0590 1.0590 1.1923 1.1923
1.1086 1.1086 0.8807 0.8589 0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2807.51528086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39307977
PAW double counting = 5734.39024147 -5672.93370393
entropy T*S EENTRO = 0.01660205
eigenvalues EBANDS = -563.84646477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44399503 eV
energy without entropy = -90.46059708 energy(sigma->0) = -90.44952905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.3459616E-04 (-0.6202443E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0405270 magnetization
Broyden mixing:
rms(total) = 0.46811E-03 rms(broyden)= 0.46803E-03
rms(prec ) = 0.59793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9593
7.6462 4.5766 2.7622 2.7622 2.1173 1.5135 1.0373 1.0373 1.0863 1.0863
1.0973 1.0973 0.8951 0.8951 0.8955 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2807.50083696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39250583
PAW double counting = 5733.08846516 -5671.63197751
entropy T*S EENTRO = 0.01660077
eigenvalues EBANDS = -563.86031815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44402963 eV
energy without entropy = -90.46063040 energy(sigma->0) = -90.44956322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9729536E-05 (-0.5077498E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0405270 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41638004
-Hartree energ DENC = -2807.49201043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39205049
PAW double counting = 5732.85432653 -5671.39769346
entropy T*S EENTRO = 0.01659363
eigenvalues EBANDS = -563.86883735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44403936 eV
energy without entropy = -90.46063298 energy(sigma->0) = -90.44957056
--------------------------------------------------------------------------------------------------------
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 -79.7015 2 -79.7086 3 -79.6471 4 -79.6426 5 -93.0986
6 -93.1104 7 -92.9764 8 -92.8693 9 -39.6362 10 -39.6280
11 -39.6485 12 -39.6382 13 -39.6283 14 -39.6245 15 -39.7928
16 -39.7954 17 -39.9305 18 -43.9293
E-fermi : -5.8171 XC(G=0): -2.6576 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2134 2.00000
2 -24.0256 2.00000
3 -23.6772 2.00000
4 -23.3514 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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--------------------------------------------------------------------------------------------------------
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
13.683 -16.766 -0.034 -0.019 0.001 0.042 0.024 -0.001
-16.766 20.573 0.043 0.024 -0.001 -0.054 -0.030 0.001
-0.034 0.043 -10.245 0.018 -0.041 12.655 -0.024 0.055
-0.019 0.024 0.018 -10.260 0.067 -0.024 12.674 -0.090
0.001 -0.001 -0.041 0.067 -10.345 0.055 -0.090 12.788
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total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.116 0.064 -0.002 0.047 0.026 -0.001
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0.116 0.108 2.266 -0.036 0.084 0.275 -0.024 0.056
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-0.001 -0.000 0.056 -0.092 0.411 0.016 -0.026 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 -22.14366 854.40846 6.14955 -25.79041 -91.16775 -594.69480
Hartree 711.19153 1309.08913 787.21467 -39.70331 -51.50812 -425.23984
E(xc) -204.14704 -203.61032 -204.38254 0.10666 -0.08486 -0.33113
Local -1263.80994 -2721.48838 -1386.50530 74.31627 138.21873 1006.60706
n-local 17.13780 16.72431 15.87867 0.39152 -0.43293 -0.19334
augment 6.89331 6.66878 8.12539 -0.60870 0.26402 0.49411
Kinetic 744.37329 727.88871 762.96673 -8.62581 4.43327 13.24193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9716657 -2.7862589 -3.0197660 0.0862219 -0.2776312 -0.1160118
in kB -4.7611354 -4.4640808 -4.8382006 0.1381428 -0.4448144 -0.1858714
external PRESSURE = -4.6878056 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
-----------------------------------------------------------------------------------------------
-.267E+02 0.160E+03 0.560E+02 0.270E+02 -.174E+03 -.638E+02 -.364E+00 0.137E+02 0.776E+01 -.303E-03 -.118E-02 0.690E-04
-.499E+02 -.340E+02 0.143E+03 0.447E+02 0.286E+02 -.160E+03 0.525E+01 0.544E+01 0.173E+02 0.589E-03 0.391E-03 -.115E-02
0.136E+02 0.641E+02 -.145E+03 -.177E+01 -.681E+02 0.158E+03 -.118E+02 0.405E+01 -.132E+02 -.325E-03 -.227E-03 0.358E-03
0.100E+03 -.158E+03 0.374E+02 -.133E+03 0.163E+03 -.577E+02 0.321E+02 -.509E+01 0.203E+02 -.126E-02 0.944E-03 -.105E-03
0.104E+03 0.136E+03 0.175E+01 -.107E+03 -.138E+03 -.200E+01 0.290E+01 0.246E+01 0.256E+00 -.383E-03 -.818E-03 -.701E-04
-.156E+03 0.663E+02 0.158E+02 0.160E+03 -.672E+02 -.152E+02 -.361E+01 0.888E+00 -.523E+00 0.384E-03 -.203E-04 -.164E-03
0.865E+02 -.359E+02 -.140E+03 -.882E+02 0.375E+02 0.143E+03 0.166E+01 -.171E+01 -.238E+01 -.440E-03 0.132E-02 -.312E-03
-.217E+02 -.144E+03 0.395E+02 0.215E+02 0.148E+03 -.397E+02 0.280E+00 -.312E+01 0.170E+00 0.660E-04 0.160E-03 -.212E-03
0.710E+01 0.450E+02 -.220E+02 -.698E+01 -.478E+02 0.236E+02 -.114E+00 0.280E+01 -.154E+01 -.658E-04 -.146E-03 0.397E-04
0.444E+02 0.137E+02 0.269E+02 -.470E+02 -.135E+02 -.289E+02 0.253E+01 -.177E+00 0.189E+01 -.899E-04 -.825E-04 0.438E-04
-.318E+02 0.307E+02 0.311E+02 0.332E+02 -.326E+02 -.332E+02 -.144E+01 0.189E+01 0.217E+01 0.880E-04 -.125E-03 -.922E-04
-.419E+02 -.884E+00 -.304E+02 0.437E+02 0.155E+01 0.328E+02 -.185E+01 -.683E+00 -.244E+01 0.165E-03 -.139E-04 0.122E-03
0.488E+02 0.490E+00 -.173E+02 -.520E+02 -.850E+00 0.176E+02 0.318E+01 0.354E+00 -.283E+00 -.655E-04 0.591E-04 0.572E-05
-.930E+01 -.146E+02 -.458E+02 0.107E+02 0.154E+02 0.486E+02 -.140E+01 -.767E+00 -.272E+01 -.432E-05 0.898E-04 0.742E-04
0.281E+02 -.240E+02 0.244E+02 -.310E+02 0.249E+02 -.255E+02 0.283E+01 -.842E+00 0.115E+01 -.103E-04 0.720E-04 -.534E-04
-.295E+02 -.264E+02 0.232E+02 0.318E+02 0.277E+02 -.248E+02 -.233E+01 -.133E+01 0.163E+01 0.167E-04 0.715E-04 -.551E-04
-.165E+02 -.288E+02 -.246E+02 0.168E+02 0.297E+02 0.274E+02 -.309E+00 -.930E+00 -.280E+01 0.126E-04 0.128E-03 0.652E-04
-.700E+02 -.624E+02 -.107E+01 0.773E+02 0.665E+02 0.534E+00 -.722E+01 -.402E+01 0.492E+00 -.790E-03 -.237E-03 0.631E-04
-----------------------------------------------------------------------------------------------
-.203E+02 -.129E+02 -.272E+02 -.426E-13 -.142E-12 -.147E-13 0.203E+02 0.129E+02 0.273E+02 -.241E-02 0.395E-03 -.138E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62164 2.59861 4.79990 -0.026121 0.000666 0.006191
5.54126 4.78257 3.49647 -0.014535 0.040597 0.008405
3.21679 3.68452 6.84777 0.025356 0.054045 0.006809
2.72815 6.31056 6.20320 -0.009495 -0.002161 0.007002
3.27281 2.48826 5.72442 -0.013956 -0.014498 0.009399
5.95000 3.39139 4.26390 0.038702 0.000304 -0.001837
2.54022 5.11082 7.32432 -0.002039 -0.063603 0.025280
5.40533 6.42091 3.58641 0.008391 -0.020521 -0.010090
3.32650 1.18781 6.43887 0.004691 -0.022948 0.023800
2.08081 2.57514 4.83729 -0.013354 0.006825 -0.029518
6.61853 2.51609 3.26956 0.010551 -0.018090 0.022027
6.82807 3.72121 5.42404 -0.000888 -0.018511 -0.005284
1.07218 4.93978 7.45600 -0.026331 -0.006015 0.008137
3.20440 5.47735 8.60631 -0.009289 -0.017392 -0.001379
4.08115 6.82470 3.04167 0.001056 0.028305 -0.009062
6.50841 7.05371 2.81199 0.004795 0.025438 -0.028373
5.51811 6.87883 5.01137 -0.030235 -0.005838 0.014632
3.58649 6.76291 6.16709 0.052700 0.033397 -0.046140
-----------------------------------------------------------------------------------
total drift: 0.006405 0.005708 0.009239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4440393552 eV
energy without entropy= -90.4606329813 energy(sigma->0) = -90.44957056
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.004 4.220
2 1.234 2.975 0.005 4.214
3 1.236 2.973 0.005 4.213
4 1.246 2.944 0.011 4.201
5 0.671 0.958 0.309 1.938
6 0.670 0.959 0.311 1.940
7 0.675 0.962 0.299 1.936
8 0.687 0.978 0.205 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 156.399
User time (sec): 155.543
System time (sec): 0.856
Elapsed time (sec): 156.427
Maximum memory used (kb): 889560.
Average memory used (kb): N/A
Minor page faults: 174004
Major page faults: 0
Voluntary context switches: 2105