iterations/neb0_image07_iter166_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:14:00
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 0.241 0.492- 5 1.64 6 1.64
2 0.599 0.466 0.418- 8 1.65 6 1.66
3 0.305 0.348 0.682- 7 1.65 5 1.65
4 0.354 0.544 0.507- 8 1.65 7 1.65
5 0.333 0.223 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.617 0.305 0.452- 11 1.49 12 1.50 1 1.64 2 1.66
7 0.290 0.510 0.657- 13 1.48 14 1.48 3 1.65 4 1.65
8 0.495 0.593 0.438- 16 1.48 17 1.49 4 1.65 2 1.65
9 0.343 0.100 0.662- 5 1.49
10 0.222 0.214 0.479- 5 1.49
11 0.665 0.236 0.329- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.147 0.548 0.659- 7 1.48
14 0.369 0.585 0.758- 7 1.48
15 0.348 0.896 0.493- 18 0.75
16 0.457 0.652 0.308- 8 1.48
17 0.564 0.691 0.527- 8 1.49
18 0.319 0.837 0.529- 15 0.75
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)
0.470723870 0.241383960 0.492113160
0.598770160 0.466128200 0.418379200
0.305249040 0.348463060 0.682153110
0.353678210 0.544375210 0.507435860
0.332647680 0.222899260 0.578236940
0.616606360 0.304667220 0.451524500
0.290482460 0.510442060 0.656541880
0.495193970 0.592831260 0.438286550
0.343394780 0.100461650 0.661878960
0.221925470 0.214083310 0.478607220
0.664758320 0.235928050 0.328866540
0.713174520 0.281954680 0.563954390
0.147241920 0.548044090 0.658704230
0.369098020 0.585278500 0.757777030
0.347986240 0.895661390 0.492995000
0.456664440 0.651991580 0.307768530
0.563802860 0.691108040 0.527049020
0.318687680 0.836816300 0.528785710
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)
0.47072387 0.24138396 0.49211316
0.59877016 0.46612820 0.41837920
0.30524904 0.34846306 0.68215311
0.35367821 0.54437521 0.50743586
0.33264768 0.22289926 0.57823694
0.61660636 0.30466722 0.45152450
0.29048246 0.51044206 0.65654188
0.49519397 0.59283126 0.43828655
0.34339478 0.10046165 0.66187896
0.22192547 0.21408331 0.47860722
0.66475832 0.23592805 0.32886654
0.71317452 0.28195468 0.56395439
0.14724192 0.54804409 0.65870423
0.36909802 0.58527850 0.75777703
0.34798624 0.89566139 0.49299500
0.45666444 0.65199158 0.30776853
0.56380286 0.69110804 0.52704902
0.31868768 0.83681630 0.52878571
position of ions in cartesian coordinates (Angst):
4.70723870 2.41383960 4.92113160
5.98770160 4.66128200 4.18379200
3.05249040 3.48463060 6.82153110
3.53678210 5.44375210 5.07435860
3.32647680 2.22899260 5.78236940
6.16606360 3.04667220 4.51524500
2.90482460 5.10442060 6.56541880
4.95193970 5.92831260 4.38286550
3.43394780 1.00461650 6.61878960
2.21925470 2.14083310 4.78607220
6.64758320 2.35928050 3.28866540
7.13174520 2.81954680 5.63954390
1.47241920 5.48044090 6.58704230
3.69098020 5.85278500 7.57777030
3.47986240 8.95661390 4.92995000
4.56664440 6.51991580 3.07768530
5.63802860 6.91108040 5.27049020
3.18687680 8.36816300 5.28785710
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4065 (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) : 0.3707767E+03 (-0.1431727E+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 = 1106.42601529
-Hartree energ DENC = -2898.81640238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13221985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00045160
eigenvalues EBANDS = -269.68951322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.77668593 eV
energy without entropy = 370.77713753 energy(sigma->0) = 370.77683646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3675787E+03 (-0.3549278E+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 = 1106.42601529
-Hartree energ DENC = -2898.81640238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13221985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00493004
eigenvalues EBANDS = -637.27364299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19793779 eV
energy without entropy = 3.19300776 energy(sigma->0) = 3.19629445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9953191E+02 (-0.9921565E+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 = 1106.42601529
-Hartree energ DENC = -2898.81640238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13221985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01488656
eigenvalues EBANDS = -736.81551242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.33397511 eV
energy without entropy = -96.34886167 energy(sigma->0) = -96.33893729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4672124E+01 (-0.4659852E+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 = 1106.42601529
-Hartree energ DENC = -2898.81640238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13221985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01745442
eigenvalues EBANDS = -741.49020388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00609871 eV
energy without entropy = -101.02355313 energy(sigma->0) = -101.01191685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9683505E-01 (-0.9676324E-01)
number of electron 50.0000014 magnetization
augmentation part 2.6881595 magnetization
Broyden mixing:
rms(total) = 0.22549E+01 rms(broyden)= 0.22540E+01
rms(prec ) = 0.27567E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -2898.81640238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13221985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01720103
eigenvalues EBANDS = -741.58678554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10293376 eV
energy without entropy = -101.12013479 energy(sigma->0) = -101.10866744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8563514E+01 (-0.3049781E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1214812 magnetization
Broyden mixing:
rms(total) = 0.11836E+01 rms(broyden)= 0.11833E+01
rms(prec ) = 0.13156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -2999.85997653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91580921
PAW double counting = 3138.50443114 -3076.87064259
entropy T*S EENTRO = 0.02139538
eigenvalues EBANDS = -637.31160288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53941979 eV
energy without entropy = -92.56081517 energy(sigma->0) = -92.54655159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8461147E+00 (-0.1724353E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0355930 magnetization
Broyden mixing:
rms(total) = 0.47780E+00 rms(broyden)= 0.47774E+00
rms(prec ) = 0.58152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.1131 1.4348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3026.10786610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06648091
PAW double counting = 4829.48297303 -4767.96649024
entropy T*S EENTRO = 0.01916714
eigenvalues EBANDS = -612.24873633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69330512 eV
energy without entropy = -91.71247226 energy(sigma->0) = -91.69969417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3699463E+00 (-0.5240719E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0549205 magnetization
Broyden mixing:
rms(total) = 0.16435E+00 rms(broyden)= 0.16433E+00
rms(prec ) = 0.22325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.2015 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3041.56814281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34445197
PAW double counting = 5579.51419703 -5518.00602528
entropy T*S EENTRO = 0.01663646
eigenvalues EBANDS = -597.68564271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32335885 eV
energy without entropy = -91.33999531 energy(sigma->0) = -91.32890434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8201119E-01 (-0.1312194E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0570561 magnetization
Broyden mixing:
rms(total) = 0.42259E-01 rms(broyden)= 0.42238E-01
rms(prec ) = 0.84889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
2.4222 1.0961 1.0961 1.6687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3057.38093953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34622116
PAW double counting = 5879.62344947 -5818.16888113
entropy T*S EENTRO = 0.01640355
eigenvalues EBANDS = -582.73876767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24134766 eV
energy without entropy = -91.25775122 energy(sigma->0) = -91.24681551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.8520418E-02 (-0.4119814E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0470031 magnetization
Broyden mixing:
rms(total) = 0.29029E-01 rms(broyden)= 0.29018E-01
rms(prec ) = 0.52422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
2.4807 2.4807 0.9595 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3066.91796363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71550503
PAW double counting = 5890.40926581 -5828.96826522
entropy T*S EENTRO = 0.01711548
eigenvalues EBANDS = -573.54965119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23282725 eV
energy without entropy = -91.24994272 energy(sigma->0) = -91.23853240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4136064E-02 (-0.1089479E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0533155 magnetization
Broyden mixing:
rms(total) = 0.13281E-01 rms(broyden)= 0.13273E-01
rms(prec ) = 0.29311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
2.7618 1.8426 1.8426 0.9727 1.1846 1.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3068.52205009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64416105
PAW double counting = 5815.13770572 -5753.65233448
entropy T*S EENTRO = 0.01729174
eigenvalues EBANDS = -571.92290373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23696331 eV
energy without entropy = -91.25425505 energy(sigma->0) = -91.24272722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2904551E-02 (-0.2650924E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0528904 magnetization
Broyden mixing:
rms(total) = 0.92038E-02 rms(broyden)= 0.92028E-02
rms(prec ) = 0.18569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
3.4106 2.5374 1.9347 0.9960 0.9960 1.1461 1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3071.44238266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74462794
PAW double counting = 5833.14475403 -5771.65874907
entropy T*S EENTRO = 0.01731152
eigenvalues EBANDS = -569.10659610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23986786 eV
energy without entropy = -91.25717938 energy(sigma->0) = -91.24563837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3677876E-02 (-0.1035460E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0526040 magnetization
Broyden mixing:
rms(total) = 0.55908E-02 rms(broyden)= 0.55898E-02
rms(prec ) = 0.10240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7552
3.8285 2.4816 2.1317 0.9338 1.1371 1.1371 1.1960 1.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3072.89723415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74326302
PAW double counting = 5823.95355301 -5762.46219601
entropy T*S EENTRO = 0.01740683
eigenvalues EBANDS = -567.65950493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24354574 eV
energy without entropy = -91.26095257 energy(sigma->0) = -91.24934801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2787616E-02 (-0.5639134E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0518194 magnetization
Broyden mixing:
rms(total) = 0.32328E-02 rms(broyden)= 0.32305E-02
rms(prec ) = 0.60962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
5.0839 2.6200 2.2959 0.9265 1.0925 1.2030 1.2030 1.1514 1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3073.57011015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75579000
PAW double counting = 5832.51804542 -5771.02925299
entropy T*S EENTRO = 0.01754424
eigenvalues EBANDS = -566.99951636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24633335 eV
energy without entropy = -91.26387759 energy(sigma->0) = -91.25218143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1824329E-02 (-0.2351412E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0510214 magnetization
Broyden mixing:
rms(total) = 0.32347E-02 rms(broyden)= 0.32339E-02
rms(prec ) = 0.47747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
5.8261 2.7096 2.3054 1.8890 0.9427 0.9427 1.1093 1.1093 1.1346 1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3073.92942413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76415418
PAW double counting = 5836.16839234 -5774.68188659
entropy T*S EENTRO = 0.01755231
eigenvalues EBANDS = -566.64811227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24815768 eV
energy without entropy = -91.26570999 energy(sigma->0) = -91.25400845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1447970E-02 (-0.1939874E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0516292 magnetization
Broyden mixing:
rms(total) = 0.11202E-02 rms(broyden)= 0.11191E-02
rms(prec ) = 0.20294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9857
6.7282 3.0892 2.4686 2.0885 1.0799 1.0799 1.1607 1.1607 1.1120 0.9375
0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3073.87638972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75351399
PAW double counting = 5831.71990742 -5770.23211404
entropy T*S EENTRO = 0.01752868
eigenvalues EBANDS = -566.69321847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24960565 eV
energy without entropy = -91.26713433 energy(sigma->0) = -91.25544854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5390737E-03 (-0.6083599E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0521354 magnetization
Broyden mixing:
rms(total) = 0.11344E-02 rms(broyden)= 0.11337E-02
rms(prec ) = 0.15821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0940
7.2242 3.7760 2.6913 2.2412 1.8094 1.0821 1.0821 1.1394 1.1394 0.9348
1.0042 1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3073.81854877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74907026
PAW double counting = 5830.60175227 -5769.11321286
entropy T*S EENTRO = 0.01752829
eigenvalues EBANDS = -566.74790039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25014473 eV
energy without entropy = -91.26767301 energy(sigma->0) = -91.25598749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.3382967E-03 (-0.4465610E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0518155 magnetization
Broyden mixing:
rms(total) = 0.41417E-03 rms(broyden)= 0.41372E-03
rms(prec ) = 0.55623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0530
7.4737 4.0921 2.6744 2.3281 1.8388 1.0588 1.0588 1.1403 1.1403 1.0153
1.0153 0.9593 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3073.83057252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75064136
PAW double counting = 5831.87342588 -5770.38572363
entropy T*S EENTRO = 0.01753081
eigenvalues EBANDS = -566.73695140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25048302 eV
energy without entropy = -91.26801383 energy(sigma->0) = -91.25632662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3895226E-04 (-0.3142285E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0517674 magnetization
Broyden mixing:
rms(total) = 0.22491E-03 rms(broyden)= 0.22486E-03
rms(prec ) = 0.34351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1376
7.7824 4.4483 2.6178 2.6178 2.2731 1.5998 1.0761 1.0761 1.1585 1.1585
1.1238 1.1238 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3073.82042594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75007699
PAW double counting = 5831.93613223 -5770.44828272
entropy T*S EENTRO = 0.01752912
eigenvalues EBANDS = -566.74671813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25052197 eV
energy without entropy = -91.26805110 energy(sigma->0) = -91.25636502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.5307449E-04 (-0.8044382E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0517968 magnetization
Broyden mixing:
rms(total) = 0.21043E-03 rms(broyden)= 0.21024E-03
rms(prec ) = 0.27811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0946
7.9375 4.8039 2.7542 2.7542 2.0791 1.7073 1.0729 1.0729 1.1442 1.1442
1.1060 1.1060 0.9307 0.9307 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3073.80933093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74970230
PAW double counting = 5831.82072577 -5770.33270636
entropy T*S EENTRO = 0.01752914
eigenvalues EBANDS = -566.75766145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25057505 eV
energy without entropy = -91.26810419 energy(sigma->0) = -91.25641810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3615722E-05 (-0.1160138E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0517968 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.42601529
-Hartree energ DENC = -3073.81164169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74978112
PAW double counting = 5831.88895333 -5770.40099093
entropy T*S EENTRO = 0.01753052
eigenvalues EBANDS = -566.75537750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25057866 eV
energy without entropy = -91.26810919 energy(sigma->0) = -91.25642217
--------------------------------------------------------------------------------------------------------
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 -79.7248 2 -79.6870 3 -79.7007 4 -79.7270 5 -93.1251
6 -93.2247 7 -93.1885 8 -93.1418 9 -39.6381 10 -39.5950
11 -39.6948 12 -39.7031 13 -39.8313 14 -39.7982 15 -40.5809
16 -39.7193 17 -39.6201 18 -40.5887
E-fermi : -5.7460 XC(G=0): -2.5788 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3451 2.00000
2 -23.8046 2.00000
3 -23.7502 2.00000
4 -23.2342 2.00000
5 -14.1954 2.00000
6 -13.1131 2.00000
7 -12.8989 2.00000
8 -10.9920 2.00000
9 -10.4111 2.00000
10 -9.6126 2.00000
11 -9.4105 2.00000
12 -9.3132 2.00000
13 -9.2244 2.00000
14 -9.0216 2.00000
15 -8.7382 2.00000
16 -8.5937 2.00000
17 -8.1356 2.00000
18 -7.6975 2.00000
19 -7.4718 2.00000
20 -7.2252 2.00000
21 -6.9727 2.00000
22 -6.8973 2.00000
23 -6.2687 2.00137
24 -6.1335 2.01945
25 -5.9023 1.97051
26 0.1998 0.00000
27 0.3230 0.00000
28 0.5353 0.00000
29 0.5577 0.00000
30 0.6690 0.00000
31 1.1792 0.00000
32 1.3829 0.00000
33 1.5179 0.00000
34 1.5775 0.00000
35 1.7807 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3456 2.00000
2 -23.8051 2.00000
3 -23.7507 2.00000
4 -23.2347 2.00000
5 -14.1956 2.00000
6 -13.1135 2.00000
7 -12.8992 2.00000
8 -10.9925 2.00000
9 -10.4098 2.00000
10 -9.6141 2.00000
11 -9.4097 2.00000
12 -9.3158 2.00000
13 -9.2255 2.00000
14 -9.0218 2.00000
15 -8.7376 2.00000
16 -8.5946 2.00000
17 -8.1360 2.00000
18 -7.6985 2.00000
19 -7.4729 2.00000
20 -7.2251 2.00000
21 -6.9739 2.00000
22 -6.8980 2.00000
23 -6.2679 2.00140
24 -6.1343 2.01922
25 -5.9075 1.98390
26 0.2942 0.00000
27 0.3248 0.00000
28 0.4795 0.00000
29 0.6769 0.00000
30 0.7570 0.00000
31 0.9881 0.00000
32 1.2894 0.00000
33 1.5004 0.00000
34 1.5937 0.00000
35 1.7015 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3454 2.00000
2 -23.8051 2.00000
3 -23.7507 2.00000
4 -23.2348 2.00000
5 -14.1948 2.00000
6 -13.1149 2.00000
7 -12.9007 2.00000
8 -10.9921 2.00000
9 -10.3501 2.00000
10 -9.6606 2.00000
11 -9.5228 2.00000
12 -9.3337 2.00000
13 -9.2781 2.00000
14 -8.8086 2.00000
15 -8.7371 2.00000
16 -8.5940 2.00000
17 -8.1737 2.00000
18 -7.6976 2.00000
19 -7.4704 2.00000
20 -7.2202 2.00000
21 -6.9766 2.00000
22 -6.9093 2.00000
23 -6.2672 2.00142
24 -6.1345 2.01916
25 -5.9034 1.97332
26 0.2680 0.00000
27 0.3043 0.00000
28 0.4534 0.00000
29 0.5507 0.00000
30 0.9221 0.00000
31 0.9668 0.00000
32 1.3432 0.00000
33 1.6072 0.00000
34 1.7409 0.00000
35 1.8591 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3455 2.00000
2 -23.8051 2.00000
3 -23.7506 2.00000
4 -23.2348 2.00000
5 -14.1956 2.00000
6 -13.1134 2.00000
7 -12.8991 2.00000
8 -10.9926 2.00000
9 -10.4112 2.00000
10 -9.6132 2.00000
11 -9.4110 2.00000
12 -9.3137 2.00000
13 -9.2251 2.00000
14 -9.0222 2.00000
15 -8.7389 2.00000
16 -8.5935 2.00000
17 -8.1364 2.00000
18 -7.6983 2.00000
19 -7.4725 2.00000
20 -7.2262 2.00000
21 -6.9722 2.00000
22 -6.8980 2.00000
23 -6.2708 2.00131
24 -6.1338 2.01937
25 -5.9038 1.97442
26 0.2272 0.00000
27 0.4229 0.00000
28 0.5138 0.00000
29 0.6543 0.00000
30 0.6838 0.00000
31 0.8132 0.00000
32 1.3531 0.00000
33 1.4641 0.00000
34 1.7382 0.00000
35 1.8113 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3454 2.00000
2 -23.8052 2.00000
3 -23.7506 2.00000
4 -23.2347 2.00000
5 -14.1948 2.00000
6 -13.1151 2.00000
7 -12.9006 2.00000
8 -10.9920 2.00000
9 -10.3483 2.00000
10 -9.6606 2.00000
11 -9.5235 2.00000
12 -9.3345 2.00000
13 -9.2794 2.00000
14 -8.8079 2.00000
15 -8.7361 2.00000
16 -8.5945 2.00000
17 -8.1734 2.00000
18 -7.6978 2.00000
19 -7.4706 2.00000
20 -7.2193 2.00000
21 -6.9771 2.00000
22 -6.9090 2.00000
23 -6.2658 2.00147
24 -6.1347 2.01910
25 -5.9078 1.98484
26 0.2847 0.00000
27 0.3542 0.00000
28 0.4575 0.00000
29 0.6784 0.00000
30 0.9393 0.00000
31 1.0227 0.00000
32 1.3389 0.00000
33 1.4056 0.00000
34 1.5442 0.00000
35 1.6693 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3455 2.00000
2 -23.8050 2.00000
3 -23.7507 2.00000
4 -23.2348 2.00000
5 -14.1948 2.00000
6 -13.1149 2.00000
7 -12.9007 2.00000
8 -10.9920 2.00000
9 -10.3498 2.00000
10 -9.6606 2.00000
11 -9.5230 2.00000
12 -9.3337 2.00000
13 -9.2783 2.00000
14 -8.8086 2.00000
15 -8.7372 2.00000
16 -8.5934 2.00000
17 -8.1739 2.00000
18 -7.6977 2.00000
19 -7.4704 2.00000
20 -7.2202 2.00000
21 -6.9755 2.00000
22 -6.9091 2.00000
23 -6.2686 2.00138
24 -6.1341 2.01926
25 -5.9041 1.97530
26 0.2169 0.00000
27 0.3488 0.00000
28 0.5129 0.00000
29 0.6268 0.00000
30 0.9171 0.00000
31 1.1180 0.00000
32 1.2723 0.00000
33 1.4144 0.00000
34 1.4706 0.00000
35 1.7544 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3454 2.00000
2 -23.8052 2.00000
3 -23.7505 2.00000
4 -23.2349 2.00000
5 -14.1956 2.00000
6 -13.1135 2.00000
7 -12.8991 2.00000
8 -10.9925 2.00000
9 -10.4095 2.00000
10 -9.6142 2.00000
11 -9.4097 2.00000
12 -9.3158 2.00000
13 -9.2256 2.00000
14 -9.0220 2.00000
15 -8.7375 2.00000
16 -8.5939 2.00000
17 -8.1364 2.00000
18 -7.6983 2.00000
19 -7.4730 2.00000
20 -7.2252 2.00000
21 -6.9728 2.00000
22 -6.8978 2.00000
23 -6.2690 2.00136
24 -6.1336 2.01941
25 -5.9086 1.98669
26 0.2626 0.00000
27 0.3795 0.00000
28 0.4999 0.00000
29 0.6905 0.00000
30 0.9173 0.00000
31 0.9929 0.00000
32 1.2054 0.00000
33 1.3389 0.00000
34 1.6433 0.00000
35 1.6837 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3450 2.00000
2 -23.8047 2.00000
3 -23.7503 2.00000
4 -23.2344 2.00000
5 -14.1947 2.00000
6 -13.1149 2.00000
7 -12.9004 2.00000
8 -10.9916 2.00000
9 -10.3480 2.00000
10 -9.6603 2.00000
11 -9.5233 2.00000
12 -9.3341 2.00000
13 -9.2795 2.00000
14 -8.8074 2.00000
15 -8.7357 2.00000
16 -8.5936 2.00000
17 -8.1734 2.00000
18 -7.6972 2.00000
19 -7.4704 2.00000
20 -7.2186 2.00000
21 -6.9756 2.00000
22 -6.9079 2.00000
23 -6.2664 2.00145
24 -6.1336 2.01943
25 -5.9081 1.98547
26 0.2319 0.00000
27 0.3680 0.00000
28 0.5095 0.00000
29 0.7038 0.00000
30 1.0694 0.00000
31 1.1750 0.00000
32 1.3494 0.00000
33 1.4297 0.00000
34 1.4838 0.00000
35 1.6355 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.689 -16.773 -0.022 -0.023 -0.004 0.027 0.029 0.005
-16.773 20.582 0.028 0.030 0.005 -0.035 -0.037 -0.007
-0.022 0.028 -10.243 0.012 -0.040 12.653 -0.016 0.053
-0.023 0.030 0.012 -10.256 0.062 -0.016 12.669 -0.083
-0.004 0.005 -0.040 0.062 -10.363 0.053 -0.083 12.812
0.027 -0.035 12.653 -0.016 0.053 -15.548 0.021 -0.072
0.029 -0.037 -0.016 12.669 -0.083 0.021 -15.570 0.111
0.005 -0.007 0.053 -0.083 12.812 -0.072 0.111 -15.763
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.077 0.078 0.010 0.031 0.031 0.004
0.582 0.140 0.070 0.075 0.013 0.014 0.014 0.002
0.077 0.070 2.252 -0.034 0.079 0.266 -0.018 0.054
0.078 0.075 -0.034 2.291 -0.120 -0.018 0.286 -0.084
0.010 0.013 0.079 -0.120 2.499 0.054 -0.084 0.431
0.031 0.014 0.266 -0.018 0.054 0.035 -0.005 0.015
0.031 0.014 -0.018 0.286 -0.084 -0.005 0.042 -0.024
0.004 0.002 0.054 -0.084 0.431 0.015 -0.024 0.083
------------------------ 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 340.90755 1109.28408 -343.76775 -60.20647 -127.49890 -711.50631
Hartree 989.25311 1594.72448 489.84060 -46.25636 -84.10307 -462.20488
E(xc) -204.36567 -203.96959 -204.72550 0.06077 -0.17136 -0.63858
Local -1904.74151 -3266.26955 -735.39658 108.61049 205.62840 1149.63835
n-local 15.40269 14.71399 14.99182 -1.22678 0.67789 0.99427
augment 7.32955 7.05547 7.86705 0.09339 0.08522 0.74123
Kinetic 745.27650 734.09128 760.51492 -0.67805 5.61663 22.70304
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4047313 -2.8367837 -3.1423847 0.3969895 0.2348073 -0.2728763
in kB -5.4549834 -4.5450306 -5.0346575 0.6360476 0.3762030 -0.4371962
external PRESSURE = -5.0115572 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.172E+03 0.654E+02 0.301E+02 -.181E+03 -.749E+02 0.181E+01 0.878E+01 0.955E+01 0.364E-03 -.136E-03 0.158E-03
-.188E+03 -.683E+02 0.113E+03 0.204E+03 0.743E+02 -.123E+03 -.163E+02 -.637E+01 0.102E+02 0.590E-03 0.343E-03 -.362E-03
0.972E+02 0.646E+02 -.215E+03 -.993E+02 -.723E+02 0.239E+03 0.215E+01 0.767E+01 -.242E+02 -.376E-03 -.685E-04 0.514E-03
0.126E+03 -.118E+03 0.774E+02 -.141E+03 0.115E+03 -.926E+02 0.151E+02 0.258E+01 0.154E+02 -.260E-03 0.363E-03 -.244E-03
0.102E+03 0.152E+03 -.132E+02 -.104E+03 -.155E+03 0.129E+02 0.231E+01 0.274E+01 0.310E+00 -.933E-03 -.187E-03 0.693E-03
-.167E+03 0.906E+02 0.339E+02 0.170E+03 -.930E+02 -.342E+02 -.278E+01 0.259E+01 0.274E+00 0.956E-03 0.757E-03 -.345E-03
0.100E+03 -.112E+03 -.129E+03 -.101E+03 0.114E+03 0.130E+03 0.838E+00 -.199E+01 -.196E+01 0.235E-04 0.116E-03 -.499E-04
-.511E+02 -.162E+03 0.725E+02 0.515E+02 0.166E+03 -.727E+02 -.223E+00 -.359E+01 0.249E+00 0.556E-04 -.192E-03 -.832E-05
0.567E+01 0.425E+02 -.289E+02 -.545E+01 -.451E+02 0.307E+02 -.230E+00 0.264E+01 -.181E+01 -.595E-04 -.126E-03 0.825E-04
0.437E+02 0.194E+02 0.291E+02 -.460E+02 -.196E+02 -.311E+02 0.232E+01 0.189E+00 0.212E+01 -.123E-03 -.269E-04 0.465E-05
-.277E+02 0.270E+02 0.399E+02 0.287E+02 -.285E+02 -.425E+02 -.104E+01 0.149E+01 0.264E+01 0.904E-04 -.243E-04 -.838E-04
-.422E+02 0.149E+02 -.287E+02 0.441E+02 -.152E+02 0.309E+02 -.201E+01 0.508E+00 -.232E+01 0.103E-03 0.178E-04 0.407E-04
0.491E+02 -.199E+02 -.126E+02 -.523E+02 0.207E+02 0.126E+02 0.313E+01 -.813E+00 -.535E-01 -.440E-04 0.183E-04 0.514E-04
-.118E+02 -.301E+02 -.453E+02 0.135E+02 0.317E+02 0.476E+02 -.170E+01 -.162E+01 -.217E+01 0.117E-04 0.747E-04 0.790E-04
-.137E+01 -.175E+02 0.135E+02 0.338E+01 0.216E+02 -.160E+02 -.199E+01 -.400E+01 0.243E+01 0.200E-04 -.199E-04 0.422E-04
0.569E+01 -.291E+02 0.467E+02 -.643E+01 0.303E+02 -.496E+02 0.876E+00 -.130E+01 0.281E+01 0.159E-04 0.497E-04 -.504E-04
-.289E+02 -.404E+02 -.190E+02 0.304E+02 0.425E+02 0.208E+02 -.146E+01 -.207E+01 -.187E+01 -.196E-04 0.535E-04 0.548E-05
0.174E+02 0.248E+01 -.965E+01 -.195E+02 -.649E+01 0.121E+02 0.201E+01 0.397E+01 -.244E+01 0.438E-04 0.353E-04 0.272E-04
-----------------------------------------------------------------------------------------------
-.287E+01 -.114E+02 -.906E+01 0.533E-13 0.409E-13 -.302E-13 0.286E+01 0.114E+02 0.905E+01 0.460E-03 0.105E-02 0.554E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70724 2.41384 4.92113 0.175465 -0.080148 0.037350
5.98770 4.66128 4.18379 0.001607 -0.296305 0.085643
3.05249 3.48463 6.82153 0.057057 -0.016964 -0.039518
3.53678 5.44375 5.07436 -0.142770 0.088173 0.174412
3.32648 2.22899 5.78237 -0.094225 -0.170591 0.012007
6.16606 3.04667 4.51524 -0.158536 0.178882 -0.059658
2.90482 5.10442 6.56542 0.179433 0.050507 -0.225250
4.95194 5.92831 4.38287 0.104575 0.026208 0.078439
3.43395 1.00462 6.61879 -0.005240 0.045574 -0.012391
2.21925 2.14083 4.78607 0.004550 -0.010201 0.077126
6.64758 2.35928 3.28867 -0.025582 0.051536 -0.021153
7.13175 2.81955 5.63954 -0.116008 0.187146 -0.085789
1.47242 5.48044 6.58704 -0.074306 0.028578 -0.041855
3.69098 5.85279 7.57777 0.005862 -0.028848 0.155402
3.47986 8.95661 4.92995 0.028880 0.054689 -0.045338
4.56664 6.51992 3.07769 0.141503 -0.061673 -0.078592
5.63803 6.91108 5.27049 -0.027201 -0.002748 -0.032387
3.18688 8.36816 5.28786 -0.055063 -0.043813 0.021550
-----------------------------------------------------------------------------------
total drift: -0.011603 0.015934 -0.013416
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2505786643 eV
energy without entropy= -91.2681091878 energy(sigma->0) = -91.25642217
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.236 2.965 0.005 4.206
3 1.241 2.960 0.006 4.208
4 1.239 2.965 0.005 4.209
5 0.672 0.954 0.305 1.932
6 0.669 0.945 0.300 1.914
7 0.676 0.961 0.300 1.937
8 0.674 0.953 0.302 1.929
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 154.842
User time (sec): 154.042
System time (sec): 0.800
Elapsed time (sec): 154.962
Maximum memory used (kb): 893144.
Average memory used (kb): N/A
Minor page faults: 139551
Major page faults: 0
Voluntary context switches: 2165