iterations/neb0_image09_iter289_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 09:59:39
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 0.473 0.210 0.495- 6 1.64 5 1.64
2 0.571 0.449 0.414- 8 1.64 6 1.64
3 0.323 0.353 0.670- 7 1.64 5 1.64
4 0.373 0.584 0.538- 8 1.64 7 1.65
5 0.333 0.214 0.583- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.607 0.292 0.448- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.515 0.669- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.512 0.597 0.452- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.101 0.678- 5 1.48
10 0.219 0.207 0.488- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.288 0.558- 6 1.49
13 0.155 0.546 0.661- 7 1.49
14 0.361 0.569 0.794- 7 1.49
15 0.313 0.920 0.438- 18 0.76
16 0.480 0.669 0.326- 8 1.49
17 0.614 0.670 0.533- 8 1.49
18 0.275 0.858 0.462- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472658530 0.210332210 0.495314850
0.571145850 0.448909480 0.413611360
0.322872720 0.352889790 0.670186690
0.373144300 0.583926590 0.538241610
0.333431080 0.214319620 0.582591000
0.606789230 0.292472590 0.447904420
0.300360840 0.515469570 0.669248440
0.512298970 0.596879570 0.452313020
0.334079350 0.100947830 0.678308830
0.219320830 0.207143490 0.487547010
0.657853000 0.229340960 0.323682450
0.707484380 0.288320540 0.557757200
0.155073930 0.546238310 0.660523280
0.361315000 0.569278340 0.793869240
0.312915680 0.919549060 0.438479180
0.480363520 0.668509590 0.326170240
0.614106060 0.669636730 0.533157390
0.274872980 0.858353600 0.462151440
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)
0.47265853 0.21033221 0.49531485
0.57114585 0.44890948 0.41361136
0.32287272 0.35288979 0.67018669
0.37314430 0.58392659 0.53824161
0.33343108 0.21431962 0.58259100
0.60678923 0.29247259 0.44790442
0.30036084 0.51546957 0.66924844
0.51229897 0.59687957 0.45231302
0.33407935 0.10094783 0.67830883
0.21932083 0.20714349 0.48754701
0.65785300 0.22934096 0.32368245
0.70748438 0.28832054 0.55775720
0.15507393 0.54623831 0.66052328
0.36131500 0.56927834 0.79386924
0.31291568 0.91954906 0.43847918
0.48036352 0.66850959 0.32617024
0.61410606 0.66963673 0.53315739
0.27487298 0.85835360 0.46215144
position of ions in cartesian coordinates (Angst):
4.72658530 2.10332210 4.95314850
5.71145850 4.48909480 4.13611360
3.22872720 3.52889790 6.70186690
3.73144300 5.83926590 5.38241610
3.33431080 2.14319620 5.82591000
6.06789230 2.92472590 4.47904420
3.00360840 5.15469570 6.69248440
5.12298970 5.96879570 4.52313020
3.34079350 1.00947830 6.78308830
2.19320830 2.07143490 4.87547010
6.57853000 2.29340960 3.23682450
7.07484380 2.88320540 5.57757200
1.55073930 5.46238310 6.60523280
3.61315000 5.69278340 7.93869240
3.12915680 9.19549060 4.38479180
4.80363520 6.68509590 3.26170240
6.14106060 6.69636730 5.33157390
2.74872980 8.58353600 4.62151440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742888E+03 (-0.1428216E+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 = 1070.69662509
-Hartree energ DENC = -2861.72888013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06208424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02005352
eigenvalues EBANDS = -267.48589888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.28880184 eV
energy without entropy = 374.26874832 energy(sigma->0) = 374.28211733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3709549E+03 (-0.3582805E+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 = 1070.69662509
-Hartree energ DENC = -2861.72888013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06208424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146347
eigenvalues EBANDS = -638.42223536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.33387531 eV
energy without entropy = 3.33241184 energy(sigma->0) = 3.33338749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1000031E+03 (-0.9967818E+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 = 1070.69662509
-Hartree energ DENC = -2861.72888013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06208424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01390988
eigenvalues EBANDS = -738.43777280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66921572 eV
energy without entropy = -96.68312560 energy(sigma->0) = -96.67385235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4610478E+01 (-0.4599575E+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 = 1070.69662509
-Hartree energ DENC = -2861.72888013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06208424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01693794
eigenvalues EBANDS = -743.05127892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27969378 eV
energy without entropy = -101.29663172 energy(sigma->0) = -101.28533976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9148853E-01 (-0.9144840E-01)
number of electron 50.0000005 magnetization
augmentation part 2.7046614 magnetization
Broyden mixing:
rms(total) = 0.22742E+01 rms(broyden)= 0.22733E+01
rms(prec ) = 0.27773E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -2861.72888013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06208424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01664358
eigenvalues EBANDS = -743.14247309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37118231 eV
energy without entropy = -101.38782590 energy(sigma->0) = -101.37673017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8692429E+01 (-0.3098047E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1366362 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11911E+01
rms(prec ) = 0.13235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -2963.90736556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91051320
PAW double counting = 3162.93063188 -3101.33107844
entropy T*S EENTRO = 0.01718097
eigenvalues EBANDS = -637.63041154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67875321 eV
energy without entropy = -92.69593418 energy(sigma->0) = -92.68448020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8687585E+00 (-0.1725831E+00)
number of electron 50.0000005 magnetization
augmentation part 2.0499091 magnetization
Broyden mixing:
rms(total) = 0.47943E+00 rms(broyden)= 0.47936E+00
rms(prec ) = 0.58280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1164 1.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -2990.44150875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10466504
PAW double counting = 4890.04779665 -4828.57846579
entropy T*S EENTRO = 0.01503827
eigenvalues EBANDS = -612.28929642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80999470 eV
energy without entropy = -91.82503297 energy(sigma->0) = -91.81500746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3749887E+00 (-0.5427067E-01)
number of electron 50.0000004 magnetization
augmentation part 2.0687101 magnetization
Broyden mixing:
rms(total) = 0.16251E+00 rms(broyden)= 0.16250E+00
rms(prec ) = 0.22130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1935 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3005.97109680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40642112
PAW double counting = 5663.19975127 -5601.74368031
entropy T*S EENTRO = 0.01373390
eigenvalues EBANDS = -597.67191149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43500603 eV
energy without entropy = -91.44873992 energy(sigma->0) = -91.43958399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8132916E-01 (-0.1316573E-01)
number of electron 50.0000004 magnetization
augmentation part 2.0710020 magnetization
Broyden mixing:
rms(total) = 0.42049E-01 rms(broyden)= 0.42029E-01
rms(prec ) = 0.84770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
2.4370 1.0981 1.0981 1.6730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3021.67976920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41111738
PAW double counting = 5964.80868182 -5903.40632972
entropy T*S EENTRO = 0.01369579
eigenvalues EBANDS = -582.83284922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35367687 eV
energy without entropy = -91.36737266 energy(sigma->0) = -91.35824213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8212961E-02 (-0.4469059E-02)
number of electron 50.0000004 magnetization
augmentation part 2.0602830 magnetization
Broyden mixing:
rms(total) = 0.30266E-01 rms(broyden)= 0.30255E-01
rms(prec ) = 0.52938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
2.4856 2.4856 0.9497 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3031.52170389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79945537
PAW double counting = 5979.17187168 -5917.78452387
entropy T*S EENTRO = 0.01399810
eigenvalues EBANDS = -573.35633758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34546391 eV
energy without entropy = -91.35946200 energy(sigma->0) = -91.35012994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4715134E-02 (-0.1331287E-02)
number of electron 50.0000004 magnetization
augmentation part 2.0679667 magnetization
Broyden mixing:
rms(total) = 0.14503E-01 rms(broyden)= 0.14494E-01
rms(prec ) = 0.29707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6665
2.8286 1.9651 1.9651 0.9406 1.1497 1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3032.66401049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70220466
PAW double counting = 5897.95680795 -5836.52118998
entropy T*S EENTRO = 0.01394169
eigenvalues EBANDS = -572.16970916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35017904 eV
energy without entropy = -91.36412073 energy(sigma->0) = -91.35482627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2946719E-02 (-0.2799686E-03)
number of electron 50.0000004 magnetization
augmentation part 2.0682042 magnetization
Broyden mixing:
rms(total) = 0.11324E-01 rms(broyden)= 0.11323E-01
rms(prec ) = 0.19270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
3.7558 2.5454 2.0945 1.1587 1.1587 0.9456 1.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3035.69279260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80350118
PAW double counting = 5915.89747238 -5854.45966632
entropy T*S EENTRO = 0.01392705
eigenvalues EBANDS = -569.24734374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35312576 eV
energy without entropy = -91.36705281 energy(sigma->0) = -91.35776811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3838389E-02 (-0.2382613E-03)
number of electron 50.0000004 magnetization
augmentation part 2.0645370 magnetization
Broyden mixing:
rms(total) = 0.50355E-02 rms(broyden)= 0.50298E-02
rms(prec ) = 0.89421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
4.6329 2.5465 2.2435 1.5846 1.1413 1.1413 0.9815 0.9815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3037.54719932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83234665
PAW double counting = 5921.19146582 -5859.75763679
entropy T*S EENTRO = 0.01398311
eigenvalues EBANDS = -567.42169991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35696415 eV
energy without entropy = -91.37094726 energy(sigma->0) = -91.36162519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3272829E-02 (-0.5816243E-04)
number of electron 50.0000004 magnetization
augmentation part 2.0654476 magnetization
Broyden mixing:
rms(total) = 0.24513E-02 rms(broyden)= 0.24500E-02
rms(prec ) = 0.44937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9806
5.7617 2.7266 2.3478 1.6947 0.9340 1.0716 1.0716 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3037.87452630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82428314
PAW double counting = 5921.84691870 -5860.41133048
entropy T*S EENTRO = 0.01399619
eigenvalues EBANDS = -567.09135452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36023698 eV
energy without entropy = -91.37423317 energy(sigma->0) = -91.36490237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1454187E-02 (-0.1155940E-04)
number of electron 50.0000004 magnetization
augmentation part 2.0652740 magnetization
Broyden mixing:
rms(total) = 0.19689E-02 rms(broyden)= 0.19687E-02
rms(prec ) = 0.31764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0165
6.2871 2.7854 2.1961 2.1961 1.1524 1.1524 0.9574 0.9739 1.2321 1.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3038.01918443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82589040
PAW double counting = 5921.89346573 -5860.45930991
entropy T*S EENTRO = 0.01399062
eigenvalues EBANDS = -566.94831987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36169117 eV
energy without entropy = -91.37568179 energy(sigma->0) = -91.36635471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1177731E-02 (-0.1949785E-04)
number of electron 50.0000004 magnetization
augmentation part 2.0659627 magnetization
Broyden mixing:
rms(total) = 0.14956E-02 rms(broyden)= 0.14944E-02
rms(prec ) = 0.20873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0304
6.8809 3.2630 2.5432 2.0171 1.3140 0.9368 0.9368 1.1535 1.1535 1.0677
1.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3037.89332396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81516843
PAW double counting = 5916.83590130 -5855.39966640
entropy T*S EENTRO = 0.01397506
eigenvalues EBANDS = -567.06669962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36286890 eV
energy without entropy = -91.37684396 energy(sigma->0) = -91.36752725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2008866E-03 (-0.1516592E-05)
number of electron 50.0000004 magnetization
augmentation part 2.0658980 magnetization
Broyden mixing:
rms(total) = 0.11040E-02 rms(broyden)= 0.11040E-02
rms(prec ) = 0.14779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0857
7.1917 3.5271 2.5664 2.2764 1.7316 1.3001 1.3001 1.1422 1.1422 0.9688
0.9688 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3037.93027091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81717475
PAW double counting = 5918.47406442 -5857.03842039
entropy T*S EENTRO = 0.01398342
eigenvalues EBANDS = -567.03137735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36306978 eV
energy without entropy = -91.37705320 energy(sigma->0) = -91.36773092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2502619E-03 (-0.7422913E-05)
number of electron 50.0000004 magnetization
augmentation part 2.0655811 magnetization
Broyden mixing:
rms(total) = 0.10219E-02 rms(broyden)= 0.10210E-02
rms(prec ) = 0.13274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0544
7.4187 4.1450 2.5242 2.5242 1.7969 1.1367 1.1367 1.0471 1.0471 0.9380
0.9380 1.0275 1.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3037.91386118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81710120
PAW double counting = 5918.82004410 -5857.38457905
entropy T*S EENTRO = 0.01399589
eigenvalues EBANDS = -567.04779728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36332004 eV
energy without entropy = -91.37731593 energy(sigma->0) = -91.36798534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2127611E-04 (-0.7769257E-06)
number of electron 50.0000004 magnetization
augmentation part 2.0656147 magnetization
Broyden mixing:
rms(total) = 0.46722E-03 rms(broyden)= 0.46715E-03
rms(prec ) = 0.61177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0294
7.6004 4.3137 2.6186 2.5106 1.8764 1.0627 1.0627 1.1533 1.1533 0.9724
0.9724 1.0244 1.0450 1.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3037.90101083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81641569
PAW double counting = 5918.57719256 -5857.14158562
entropy T*S EENTRO = 0.01398751
eigenvalues EBANDS = -567.06011692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36334132 eV
energy without entropy = -91.37732883 energy(sigma->0) = -91.36800382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2845207E-04 (-0.1213650E-05)
number of electron 50.0000004 magnetization
augmentation part 2.0655594 magnetization
Broyden mixing:
rms(total) = 0.25923E-03 rms(broyden)= 0.25857E-03
rms(prec ) = 0.34715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0347
7.7994 4.6198 2.6185 2.6185 1.8003 1.8003 0.9983 0.9983 1.1391 1.1391
1.1105 1.1105 0.9072 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3037.90998046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81705755
PAW double counting = 5918.94707388 -5857.51162141
entropy T*S EENTRO = 0.01398400
eigenvalues EBANDS = -567.05165962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36336977 eV
energy without entropy = -91.37735377 energy(sigma->0) = -91.36803111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2067830E-04 (-0.4428503E-06)
number of electron 50.0000004 magnetization
augmentation part 2.0655868 magnetization
Broyden mixing:
rms(total) = 0.37410E-03 rms(broyden)= 0.37402E-03
rms(prec ) = 0.47629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0386
7.9487 4.9607 3.0058 2.5893 2.0491 1.9549 0.9976 0.9976 1.1469 1.1469
1.1049 1.1049 0.9426 0.9426 0.8627 0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3037.90761232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81690689
PAW double counting = 5918.95358592 -5857.51814922
entropy T*S EENTRO = 0.01398281
eigenvalues EBANDS = -567.05388082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36339045 eV
energy without entropy = -91.37737326 energy(sigma->0) = -91.36805139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3068115E-05 (-0.7377669E-07)
number of electron 50.0000004 magnetization
augmentation part 2.0655868 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.69662509
-Hartree energ DENC = -3037.90727717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81690146
PAW double counting = 5919.00282997 -5857.56738346
entropy T*S EENTRO = 0.01398514
eigenvalues EBANDS = -567.05422575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36339352 eV
energy without entropy = -91.37737866 energy(sigma->0) = -91.36805523
--------------------------------------------------------------------------------------------------------
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 -79.6997 2 -79.7241 3 -79.7573 4 -79.7380 5 -93.1466
6 -93.1447 7 -93.1805 8 -93.1287 9 -39.6866 10 -39.6690
11 -39.6799 12 -39.6363 13 -39.7205 14 -39.6912 15 -40.3565
16 -39.6487 17 -39.6401 18 -40.3570
E-fermi : -5.6996 XC(G=0): -2.6035 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3358 2.00000
2 -23.8142 2.00000
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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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-16.764 20.571 0.052 0.024 -0.003 -0.065 -0.031 0.004
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-0.019 0.024 0.011 -10.253 0.064 -0.015 12.666 -0.085
0.002 -0.003 -0.035 0.064 -10.349 0.047 -0.085 12.795
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0.024 -0.031 -0.015 12.666 -0.085 0.020 -15.566 0.115
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.143 0.066 -0.008 0.058 0.027 -0.003
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0.143 0.133 2.260 -0.026 0.070 0.276 -0.016 0.048
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-0.003 -0.002 0.048 -0.087 0.416 0.014 -0.024 0.078
------------------------ 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 149.84798 1271.49111 -350.64453 -48.93452 -36.12540 -720.56973
Hartree 841.56150 1706.42317 489.92223 -39.83328 -24.36334 -465.97442
E(xc) -204.56933 -203.91527 -204.91252 0.04786 -0.06366 -0.63235
Local -1569.66350 -3532.96344 -731.73147 90.61885 58.09746 1161.98335
n-local 14.99220 13.67252 15.43974 -0.35708 0.11652 0.79314
augment 7.62233 6.96438 8.05647 0.01422 0.05024 0.77898
Kinetic 749.72087 728.04379 763.29946 -1.67800 2.50524 23.48502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9548881 -2.7506668 -3.0375719 -0.1219593 0.2170611 -0.1360095
in kB -4.7342547 -4.4070560 -4.8667288 -0.1954004 0.3477703 -0.2179114
external PRESSURE = -4.6693465 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.185E+03 0.577E+02 0.355E+02 -.202E+03 -.655E+02 -.935E+00 0.167E+02 0.787E+01 0.523E-04 0.678E-03 0.354E-03
-.134E+03 -.431E+02 0.146E+03 0.138E+03 0.447E+02 -.161E+03 -.455E+01 -.155E+01 0.147E+02 0.336E-03 0.179E-03 -.603E-03
0.855E+02 0.528E+02 -.182E+03 -.831E+02 -.578E+02 0.199E+03 -.242E+01 0.496E+01 -.175E+02 -.986E-04 -.365E-04 0.478E-03
0.941E+02 -.160E+03 0.233E+02 -.108E+03 0.171E+03 -.320E+02 0.132E+02 -.107E+02 0.882E+01 0.289E-03 -.873E-04 0.161E-03
0.114E+03 0.138E+03 -.220E+02 -.117E+03 -.141E+03 0.220E+02 0.264E+01 0.231E+01 0.326E-01 -.103E-02 0.431E-03 0.969E-03
-.166E+03 0.813E+02 0.428E+02 0.169E+03 -.826E+02 -.428E+02 -.328E+01 0.136E+01 0.576E-01 0.707E-03 0.168E-02 -.583E-03
0.105E+03 -.914E+02 -.132E+03 -.107E+03 0.931E+02 0.134E+03 0.156E+01 -.161E+01 -.245E+01 0.490E-04 -.494E-03 0.285E-03
-.789E+02 -.153E+03 0.637E+02 0.804E+02 0.156E+03 -.643E+02 -.143E+01 -.296E+01 0.555E+00 0.535E-03 -.915E-03 -.381E-03
0.932E+01 0.399E+02 -.330E+02 -.930E+01 -.424E+02 0.351E+02 -.164E-01 0.246E+01 -.208E+01 -.780E-04 -.154E-04 0.768E-04
0.451E+02 0.159E+02 0.266E+02 -.476E+02 -.161E+02 -.287E+02 0.243E+01 0.160E+00 0.204E+01 -.733E-04 0.242E-04 0.561E-04
-.285E+02 0.246E+02 0.409E+02 0.296E+02 -.260E+02 -.436E+02 -.110E+01 0.136E+01 0.270E+01 0.550E-04 0.800E-04 -.808E-04
-.452E+02 0.102E+02 -.278E+02 0.474E+02 -.103E+02 0.301E+02 -.213E+01 0.943E-01 -.232E+01 0.462E-04 0.103E-03 0.460E-05
0.504E+02 -.167E+02 -.101E+02 -.534E+02 0.173E+02 0.986E+01 0.311E+01 -.661E+00 0.185E+00 -.492E-05 -.327E-04 0.678E-04
-.727E+01 -.234E+02 -.490E+02 0.856E+01 0.245E+02 0.516E+02 -.130E+01 -.115E+01 -.267E+01 0.403E-05 -.996E-05 0.439E-04
-.206E+00 -.131E+02 0.155E+02 0.256E+01 0.169E+02 -.170E+02 -.248E+01 -.397E+01 0.156E+01 0.441E-05 -.451E-04 0.226E-04
0.154E+01 -.307E+02 0.442E+02 -.222E+01 0.323E+02 -.470E+02 0.698E+00 -.155E+01 0.273E+01 0.611E-04 -.316E-04 -.398E-04
-.386E+02 -.335E+02 -.179E+02 0.408E+02 0.350E+02 0.196E+02 -.216E+01 -.155E+01 -.170E+01 -.139E-04 -.527E-04 -.296E-04
0.228E+02 0.884E+01 0.910E+00 -.251E+02 -.127E+02 0.554E+00 0.248E+01 0.401E+01 -.154E+01 0.428E-04 0.202E-04 0.175E-04
-----------------------------------------------------------------------------------------------
-.437E+01 -.767E+01 -.110E+02 -.107E-13 -.533E-13 -.302E-13 0.436E+01 0.767E+01 0.110E+02 0.883E-03 0.147E-02 0.819E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72659 2.10332 4.95315 -0.018128 -0.001533 0.012646
5.71146 4.48909 4.13611 0.025015 -0.038379 -0.036467
3.22873 3.52890 6.70187 0.001810 0.006444 0.046174
3.73144 5.83927 5.38242 -0.163909 -0.054715 0.140543
3.33431 2.14320 5.82591 0.037311 -0.018498 -0.017110
6.06789 2.92473 4.47904 0.015426 0.013141 0.001889
3.00361 5.15470 6.69248 0.029075 0.095782 -0.034332
5.12299 5.96880 4.52313 0.087440 0.072411 -0.085972
3.34079 1.00948 6.78309 0.003975 -0.012126 0.004053
2.19321 2.07143 4.87547 -0.037592 -0.023231 -0.023022
6.57853 2.29341 3.23682 -0.008374 -0.017159 0.000009
7.07484 2.88321 5.57757 -0.000115 0.005991 -0.005881
1.55074 5.46238 6.60523 0.019565 -0.004505 -0.017134
3.61315 5.69278 7.93869 -0.009563 -0.007157 -0.002458
3.12916 9.19549 4.38479 -0.122354 -0.188765 0.056679
4.80364 6.68510 3.26170 0.013239 -0.021004 0.015830
6.14106 6.69637 5.33157 0.003747 -0.000455 0.018105
2.74873 8.58354 4.62151 0.123431 0.193758 -0.073551
-----------------------------------------------------------------------------------
total drift: -0.015256 -0.001408 0.009962
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3633935188 eV
energy without entropy= -91.3773786610 energy(sigma->0) = -91.36805523
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.234 2.981 0.004 4.219
3 1.236 2.976 0.005 4.217
4 1.236 2.973 0.005 4.215
5 0.673 0.957 0.307 1.936
6 0.671 0.956 0.308 1.934
7 0.672 0.955 0.305 1.933
8 0.672 0.958 0.310 1.940
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.142
User time (sec): 155.310
System time (sec): 0.832
Elapsed time (sec): 156.246
Maximum memory used (kb): 894416.
Average memory used (kb): N/A
Minor page faults: 174548
Major page faults: 0
Voluntary context switches: 2368