iterations/neb0_image03_iter272_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 09:11:55
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 0.458 0.266 0.485- 6 1.63 5 1.64
2 0.542 0.494 0.370- 6 1.64 8 1.65
3 0.304 0.359 0.689- 5 1.63 7 1.65
4 0.300 0.626 0.630- 18 0.97 7 1.65
5 0.325 0.241 0.577- 9 1.48 10 1.50 3 1.63 1 1.64
6 0.587 0.349 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.251 0.508 0.735- 14 1.48 13 1.50 3 1.65 4 1.65
8 0.567 0.656 0.366- 16 1.48 17 1.49 15 1.49 2 1.65
9 0.342 0.112 0.650- 5 1.48
10 0.206 0.237 0.487- 5 1.50
11 0.647 0.269 0.320- 6 1.48
12 0.683 0.369 0.543- 6 1.49
13 0.102 0.500 0.750- 7 1.50
14 0.317 0.543 0.863- 7 1.48
15 0.433 0.720 0.348- 8 1.49
16 0.654 0.692 0.252- 8 1.48
17 0.627 0.703 0.494- 8 1.49
18 0.264 0.628 0.541- 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)
0.457766500 0.266072550 0.485475350
0.541528110 0.493818570 0.370211290
0.303557880 0.358741520 0.688764250
0.300487930 0.625688790 0.630416920
0.324794670 0.241057760 0.577404520
0.587378790 0.348764460 0.430322100
0.251326380 0.507777340 0.735269420
0.566672840 0.656364380 0.366219250
0.341911600 0.112497240 0.649716390
0.205819510 0.237497160 0.486625530
0.647093970 0.269383930 0.320419250
0.683060650 0.368942700 0.543055620
0.102453350 0.500470260 0.750062290
0.317453580 0.542983740 0.863271120
0.432959480 0.720193600 0.347627910
0.653907890 0.691621440 0.251717150
0.627484640 0.702802270 0.493620680
0.264428350 0.627840290 0.540858550
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)
0.45776650 0.26607255 0.48547535
0.54152811 0.49381857 0.37021129
0.30355788 0.35874152 0.68876425
0.30048793 0.62568879 0.63041692
0.32479467 0.24105776 0.57740452
0.58737879 0.34876446 0.43032210
0.25132638 0.50777734 0.73526942
0.56667284 0.65636438 0.36621925
0.34191160 0.11249724 0.64971639
0.20581951 0.23749716 0.48662553
0.64709397 0.26938393 0.32041925
0.68306065 0.36894270 0.54305562
0.10245335 0.50047026 0.75006229
0.31745358 0.54298374 0.86327112
0.43295948 0.72019360 0.34762791
0.65390789 0.69162144 0.25171715
0.62748464 0.70280227 0.49362068
0.26442835 0.62784029 0.54085855
position of ions in cartesian coordinates (Angst):
4.57766500 2.66072550 4.85475350
5.41528110 4.93818570 3.70211290
3.03557880 3.58741520 6.88764250
3.00487930 6.25688790 6.30416920
3.24794670 2.41057760 5.77404520
5.87378790 3.48764460 4.30322100
2.51326380 5.07777340 7.35269420
5.66672840 6.56364380 3.66219250
3.41911600 1.12497240 6.49716390
2.05819510 2.37497160 4.86625530
6.47093970 2.69383930 3.20419250
6.83060650 3.68942700 5.43055620
1.02453350 5.00470260 7.50062290
3.17453580 5.42983740 8.63271120
4.32959480 7.20193600 3.47627910
6.53907890 6.91621440 2.51717150
6.27484640 7.02802270 4.93620680
2.64428350 6.27840290 5.40858550
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4055 (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) : 0.3639273E+03 (-0.1432954E+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 = 845.75711237
-Hartree energ DENC = -2639.04341327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84163953
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00102980
eigenvalues EBANDS = -275.35386231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.92732410 eV
energy without entropy = 363.92629430 energy(sigma->0) = 363.92698083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3631000E+03 (-0.3511550E+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 = 845.75711237
-Hartree energ DENC = -2639.04341327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84163953
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145028
eigenvalues EBANDS = -638.45426626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.82734063 eV
energy without entropy = 0.82589035 energy(sigma->0) = 0.82685720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9685446E+02 (-0.9655188E+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 = 845.75711237
-Hartree energ DENC = -2639.04341327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84163953
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02122722
eigenvalues EBANDS = -735.32850051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02711668 eV
energy without entropy = -96.04834390 energy(sigma->0) = -96.03419242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4325297E+01 (-0.4315233E+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 = 845.75711237
-Hartree energ DENC = -2639.04341327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84163953
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02555474
eigenvalues EBANDS = -739.65812501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35241366 eV
energy without entropy = -100.37796840 energy(sigma->0) = -100.36093191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8427446E-01 (-0.8425085E-01)
number of electron 50.0000040 magnetization
augmentation part 2.6804922 magnetization
Broyden mixing:
rms(total) = 0.22348E+01 rms(broyden)= 0.22337E+01
rms(prec ) = 0.27468E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2639.04341327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84163953
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02525164
eigenvalues EBANDS = -739.74209638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43668812 eV
energy without entropy = -100.46193976 energy(sigma->0) = -100.44510534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8714885E+01 (-0.3134501E+01)
number of electron 50.0000033 magnetization
augmentation part 2.1176824 magnetization
Broyden mixing:
rms(total) = 0.11763E+01 rms(broyden)= 0.11759E+01
rms(prec ) = 0.13106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2742.83607693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63921244
PAW double counting = 3119.70595871 -3058.13729614
entropy T*S EENTRO = 0.02552037
eigenvalues EBANDS = -632.51138465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72180264 eV
energy without entropy = -91.74732301 energy(sigma->0) = -91.73030943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8459357E+00 (-0.1809050E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0301014 magnetization
Broyden mixing:
rms(total) = 0.48480E+00 rms(broyden)= 0.48473E+00
rms(prec ) = 0.59230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1338 1.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2769.43125388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75909817
PAW double counting = 4767.33532521 -4705.88587173
entropy T*S EENTRO = 0.02512592
eigenvalues EBANDS = -607.07055420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87586696 eV
energy without entropy = -90.90099288 energy(sigma->0) = -90.88424226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3913467E+00 (-0.5551259E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0517182 magnetization
Broyden mixing:
rms(total) = 0.17036E+00 rms(broyden)= 0.17035E+00
rms(prec ) = 0.23235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2025 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2784.67463965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01597883
PAW double counting = 5489.04487056 -5427.60178499
entropy T*S EENTRO = 0.02427170
eigenvalues EBANDS = -592.68548022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48452022 eV
energy without entropy = -90.50879192 energy(sigma->0) = -90.49261079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9049141E-01 (-0.1384817E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0557569 magnetization
Broyden mixing:
rms(total) = 0.44148E-01 rms(broyden)= 0.44125E-01
rms(prec ) = 0.88126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
2.3547 1.1114 1.1114 1.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2800.76986234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05408652
PAW double counting = 5803.86891531 -5742.48021338
entropy T*S EENTRO = 0.02417829
eigenvalues EBANDS = -577.48339677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39402881 eV
energy without entropy = -90.41820710 energy(sigma->0) = -90.40208824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5968018E-02 (-0.4752174E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0449154 magnetization
Broyden mixing:
rms(total) = 0.33585E-01 rms(broyden)= 0.33569E-01
rms(prec ) = 0.57848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.1636 2.1636 0.8931 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2809.26447780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41451293
PAW double counting = 5837.76746019 -5776.39294346
entropy T*S EENTRO = 0.02400267
eigenvalues EBANDS = -569.32887889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38806079 eV
energy without entropy = -90.41206346 energy(sigma->0) = -90.39606168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3519192E-02 (-0.6567425E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0473107 magnetization
Broyden mixing:
rms(total) = 0.13615E-01 rms(broyden)= 0.13612E-01
rms(prec ) = 0.35184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
2.6458 2.0972 1.0497 1.0497 1.1630 1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2810.14079932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36831090
PAW double counting = 5791.67803783 -5730.27272493
entropy T*S EENTRO = 0.02391813
eigenvalues EBANDS = -568.44058615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39157998 eV
energy without entropy = -90.41549812 energy(sigma->0) = -90.39955269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3833174E-02 (-0.7092083E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0508761 magnetization
Broyden mixing:
rms(total) = 0.12797E-01 rms(broyden)= 0.12788E-01
rms(prec ) = 0.24269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.7027 2.7027 1.1664 1.1664 0.9822 1.0547 1.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2812.92021466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44773923
PAW double counting = 5788.36769480 -5726.94835975
entropy T*S EENTRO = 0.02376789
eigenvalues EBANDS = -565.75830422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39541316 eV
energy without entropy = -90.41918104 energy(sigma->0) = -90.40333579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3922147E-02 (-0.1612949E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0498449 magnetization
Broyden mixing:
rms(total) = 0.83791E-02 rms(broyden)= 0.83773E-02
rms(prec ) = 0.15047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
3.5121 2.4974 2.0928 0.9296 1.0761 1.0761 1.0508 1.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2814.12879375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44122217
PAW double counting = 5767.63916409 -5706.21410195
entropy T*S EENTRO = 0.02374082
eigenvalues EBANDS = -564.55283024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39933530 eV
energy without entropy = -90.42307612 energy(sigma->0) = -90.40724891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3176745E-02 (-0.1223649E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0484169 magnetization
Broyden mixing:
rms(total) = 0.58435E-02 rms(broyden)= 0.58415E-02
rms(prec ) = 0.91654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7260
4.3607 2.4809 2.4809 0.9870 0.9870 1.1608 1.1608 1.0479 0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2815.54399995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48416740
PAW double counting = 5782.78835348 -5721.36466179
entropy T*S EENTRO = 0.02364714
eigenvalues EBANDS = -563.18228189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40251205 eV
energy without entropy = -90.42615919 energy(sigma->0) = -90.41039443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2272975E-02 (-0.4112436E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0480917 magnetization
Broyden mixing:
rms(total) = 0.33491E-02 rms(broyden)= 0.33482E-02
rms(prec ) = 0.54020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
5.4856 2.6482 2.4060 1.6109 1.0370 1.0370 1.0975 1.0975 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2815.98109881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49082718
PAW double counting = 5782.68557961 -5721.26353133
entropy T*S EENTRO = 0.02361600
eigenvalues EBANDS = -562.75244124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40478502 eV
energy without entropy = -90.42840102 energy(sigma->0) = -90.41265702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1323964E-02 (-0.4139383E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0495291 magnetization
Broyden mixing:
rms(total) = 0.27052E-02 rms(broyden)= 0.27029E-02
rms(prec ) = 0.39220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
5.8409 2.8660 2.5960 1.5534 1.0381 1.0381 1.3281 1.1579 1.1579 0.9717
0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2815.83328772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47261966
PAW double counting = 5776.97981670 -5715.55450419
entropy T*S EENTRO = 0.02361454
eigenvalues EBANDS = -562.88663154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40610899 eV
energy without entropy = -90.42972352 energy(sigma->0) = -90.41398050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.7945549E-03 (-0.1401712E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0490603 magnetization
Broyden mixing:
rms(total) = 0.11498E-02 rms(broyden)= 0.11489E-02
rms(prec ) = 0.16443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8944
6.4401 2.9987 2.3480 2.3480 1.0462 1.0462 1.1364 1.1364 1.2291 1.2291
0.9437 0.8307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2815.93692078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47555927
PAW double counting = 5780.60294051 -5719.17922720
entropy T*S EENTRO = 0.02361203
eigenvalues EBANDS = -562.78513092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40690354 eV
energy without entropy = -90.43051557 energy(sigma->0) = -90.41477422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2673151E-03 (-0.5882202E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0488968 magnetization
Broyden mixing:
rms(total) = 0.10581E-02 rms(broyden)= 0.10576E-02
rms(prec ) = 0.14201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9310
6.9826 3.6415 2.5376 2.2108 1.0473 1.0473 1.4288 1.1029 1.1029 1.0802
1.0802 0.9207 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2815.88667076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47218379
PAW double counting = 5780.38672895 -5718.96281882
entropy T*S EENTRO = 0.02359252
eigenvalues EBANDS = -562.83245010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40717086 eV
energy without entropy = -90.43076338 energy(sigma->0) = -90.41503503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1030860E-03 (-0.9372570E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0489497 magnetization
Broyden mixing:
rms(total) = 0.52966E-03 rms(broyden)= 0.52959E-03
rms(prec ) = 0.74307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
7.2139 3.8605 2.5196 2.2793 1.0582 1.0582 1.4513 1.3051 1.3051 1.1290
1.1290 1.0491 0.8990 0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2815.87849371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47184056
PAW double counting = 5780.47525761 -5719.05111213
entropy T*S EENTRO = 0.02358963
eigenvalues EBANDS = -562.84061946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40727394 eV
energy without entropy = -90.43086357 energy(sigma->0) = -90.41513715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.7574002E-04 (-0.2575476E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0491483 magnetization
Broyden mixing:
rms(total) = 0.63894E-03 rms(broyden)= 0.63819E-03
rms(prec ) = 0.82683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9695
7.3775 4.3686 2.5940 2.5940 1.5693 1.5693 1.1066 1.1066 1.1320 1.1320
1.1197 1.1197 0.9512 0.9512 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2815.85453937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47077110
PAW double counting = 5779.86216022 -5718.43762899
entropy T*S EENTRO = 0.02358911
eigenvalues EBANDS = -562.86396532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40734968 eV
energy without entropy = -90.43093880 energy(sigma->0) = -90.41521272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3209812E-04 (-0.5748825E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0490862 magnetization
Broyden mixing:
rms(total) = 0.19818E-03 rms(broyden)= 0.19804E-03
rms(prec ) = 0.26066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9496
7.6092 4.7022 2.7775 2.4619 1.9319 1.1612 1.1612 1.0961 1.0961 1.2370
1.0994 1.0994 1.0126 1.0126 0.8677 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2815.86395858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47139783
PAW double counting = 5780.29307538 -5718.86886883
entropy T*S EENTRO = 0.02358978
eigenvalues EBANDS = -562.85488091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40738178 eV
energy without entropy = -90.43097156 energy(sigma->0) = -90.41524504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5996563E-05 (-0.4467229E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0490862 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.75711237
-Hartree energ DENC = -2815.86801205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47166384
PAW double counting = 5780.39809668 -5718.97395545
entropy T*S EENTRO = 0.02359068
eigenvalues EBANDS = -562.85103505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40738778 eV
energy without entropy = -90.43097846 energy(sigma->0) = -90.41525134
--------------------------------------------------------------------------------------------------------
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 -79.7149 2 -79.6504 3 -79.6439 4 -79.6738 5 -93.1080
6 -93.0660 7 -92.9749 8 -92.7126 9 -39.6458 10 -39.6264
11 -39.5980 12 -39.5912 13 -39.5272 14 -39.5687 15 -39.6859
16 -39.7335 17 -39.6792 18 -44.0628
E-fermi : -5.7667 XC(G=0): -2.6697 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2440 2.00000
2 -24.0301 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.770 20.578 0.037 0.023 -0.002 -0.046 -0.029 0.002
-0.029 0.037 -10.251 0.024 -0.048 12.662 -0.032 0.064
-0.018 0.023 0.024 -10.262 0.067 -0.032 12.677 -0.089
0.001 -0.002 -0.048 0.067 -10.343 0.064 -0.089 12.785
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0.023 -0.029 -0.032 12.677 -0.089 0.043 -15.580 0.120
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.066 -0.092 0.406 0.019 -0.026 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -60.67882 884.15799 22.27579 44.84558 -102.73902 -601.60673
Hartree 712.93065 1343.27482 759.65443 14.41015 -54.52780 -444.86638
E(xc) -204.46349 -203.71499 -204.25790 0.08657 -0.11257 -0.21942
Local -1242.82045 -2788.69799 -1355.62974 -55.54969 151.73013 1041.11526
n-local 15.99273 15.85846 17.19117 0.26353 -0.38059 -0.14632
augment 8.01331 7.08922 6.80093 -0.18149 0.27339 -0.02206
Kinetic 760.40383 732.35277 743.81674 -3.91874 5.70749 5.76436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0891835 -2.1466680 -2.6155389 -0.0440887 -0.0489637 0.0187017
in kB -4.9494198 -3.4393428 -4.1905571 -0.0706379 -0.0784485 0.0299634
external PRESSURE = -4.1931066 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.153E+03 0.586E+02 0.318E+02 -.165E+03 -.659E+02 -.681E+00 0.118E+02 0.734E+01 -.700E-04 -.676E-03 -.267E-03
-.234E+02 -.432E+02 0.125E+03 0.932E+01 0.398E+02 -.136E+03 0.141E+02 0.336E+01 0.113E+02 -.525E-03 -.931E-04 -.290E-03
0.447E+02 0.749E+02 -.143E+03 -.388E+02 -.802E+02 0.157E+03 -.596E+01 0.545E+01 -.134E+02 -.289E-03 -.169E-03 0.229E-03
0.935E+01 -.184E+03 -.216E+02 0.160E+02 0.206E+03 0.393E+02 -.253E+02 -.224E+02 -.175E+02 -.240E-03 0.314E-03 -.221E-03
0.935E+02 0.145E+03 0.283E+01 -.960E+02 -.148E+03 -.290E+01 0.229E+01 0.261E+01 0.175E-01 0.365E-04 0.186E-03 0.185E-03
-.155E+03 0.670E+02 0.271E+02 0.159E+03 -.680E+02 -.271E+02 -.375E+01 0.929E+00 0.319E-01 -.448E-03 0.327E-03 -.252E-03
0.947E+02 -.432E+02 -.138E+03 -.962E+02 0.447E+02 0.140E+03 0.155E+01 -.158E+01 -.226E+01 -.142E-03 -.634E-03 0.102E-03
-.478E+02 -.143E+03 0.419E+02 0.484E+02 0.146E+03 -.417E+02 -.825E+00 -.310E+01 -.111E+00 -.264E-03 -.574E-03 -.513E-04
0.294E+01 0.451E+02 -.224E+02 -.255E+01 -.479E+02 0.239E+02 -.370E+00 0.278E+01 -.157E+01 -.622E-04 -.126E-03 0.238E-04
0.432E+02 0.169E+02 0.271E+02 -.456E+02 -.170E+02 -.290E+02 0.246E+01 0.892E-01 0.188E+01 -.971E-04 -.341E-04 -.224E-04
-.298E+02 0.287E+02 0.351E+02 0.312E+02 -.304E+02 -.375E+02 -.129E+01 0.172E+01 0.240E+01 0.657E-04 -.133E-03 -.475E-04
-.431E+02 0.260E+01 -.288E+02 0.451E+02 -.217E+01 0.311E+02 -.200E+01 -.408E+00 -.237E+01 0.951E-04 -.286E-04 0.428E-04
0.479E+02 -.343E+01 -.168E+02 -.509E+02 0.333E+01 0.171E+02 0.307E+01 0.162E+00 -.340E+00 -.782E-04 -.237E-04 0.182E-04
-.919E+01 -.141E+02 -.469E+02 0.106E+02 0.149E+02 0.496E+02 -.144E+01 -.775E+00 -.278E+01 -.165E-04 0.289E-04 0.850E-04
0.247E+02 -.301E+02 0.172E+02 -.274E+02 0.315E+02 -.176E+02 0.274E+01 -.132E+01 0.395E+00 -.111E-03 0.115E-03 0.315E-05
-.258E+02 -.203E+02 0.318E+02 0.278E+02 0.211E+02 -.343E+02 -.185E+01 -.759E+00 0.245E+01 0.522E-04 0.899E-04 -.889E-04
-.253E+02 -.265E+02 -.245E+02 0.266E+02 0.276E+02 0.273E+02 -.125E+01 -.986E+00 -.271E+01 -.361E-05 0.884E-04 0.490E-04
0.453E+02 -.234E+02 0.846E+02 -.484E+02 0.239E+02 -.927E+02 0.299E+01 -.408E+00 0.788E+01 -.155E-03 0.520E-04 -.328E-03
-----------------------------------------------------------------------------------------------
0.155E+02 0.295E+01 0.934E+01 -.924E-13 0.107E-12 -.284E-13 -.155E+02 -.293E+01 -.933E+01 -.225E-02 -.129E-02 -.829E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57766 2.66073 4.85475 -0.097549 -0.040449 0.003283
5.41528 4.93819 3.70211 0.005710 -0.091304 -0.043571
3.03558 3.58742 6.88764 0.018132 0.069832 0.075804
3.00488 6.25689 6.30417 0.042312 0.023539 0.174072
3.24795 2.41058 5.77405 -0.137052 -0.074493 -0.053064
5.87379 3.48764 4.30322 0.127273 -0.023862 0.059656
2.51326 5.07777 7.35269 -0.015601 -0.075713 0.103229
5.66673 6.56364 3.66219 -0.282508 0.050494 0.095894
3.41912 1.12497 6.49716 0.012541 -0.017765 0.004530
2.05820 2.37497 4.86626 0.078469 -0.002592 0.026479
6.47094 2.69384 3.20419 0.033505 -0.054986 -0.045011
6.83061 3.68943 5.43056 0.006808 0.022993 -0.019008
1.02453 5.00470 7.50062 0.101456 0.062872 -0.104806
3.17454 5.42984 8.63271 0.000172 -0.020584 -0.003988
4.32959 7.20194 3.47628 0.028454 0.055299 -0.001659
6.53908 6.91621 2.51717 0.119003 0.031867 -0.124783
6.27485 7.02802 4.93621 0.077815 0.050814 0.061435
2.64428 6.27840 5.40859 -0.118941 0.034038 -0.208492
-----------------------------------------------------------------------------------
total drift: -0.006611 0.014103 0.005319
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4073877782 eV
energy without entropy= -90.4309784590 energy(sigma->0) = -90.41525134
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.223
2 1.234 2.978 0.005 4.217
3 1.234 2.980 0.005 4.219
4 1.245 2.948 0.011 4.204
5 0.669 0.958 0.314 1.942
6 0.670 0.963 0.315 1.948
7 0.674 0.958 0.299 1.932
8 0.689 0.983 0.206 1.878
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.77 1.16 26.10
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.179
User time (sec): 158.367
System time (sec): 0.812
Elapsed time (sec): 159.319
Maximum memory used (kb): 884720.
Average memory used (kb): N/A
Minor page faults: 174825
Major page faults: 0
Voluntary context switches: 2311