iterations/neb0_image03_iter115_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 01:50:38
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 0.466 0.239 0.486- 5 1.64 6 1.65
2 0.526 0.482 0.385- 6 1.63 8 1.65
3 0.323 0.362 0.679- 7 1.64 5 1.64
4 0.321 0.610 0.590- 18 0.97 7 1.66
5 0.329 0.236 0.576- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.587 0.339 0.434- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.270 0.513 0.715- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.538 0.647 0.380- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.331 0.110 0.655- 5 1.49
10 0.211 0.239 0.484- 5 1.49
11 0.650 0.271 0.319- 6 1.49
12 0.684 0.360 0.546- 6 1.50
13 0.121 0.515 0.723- 7 1.49
14 0.332 0.554 0.843- 7 1.48
15 0.406 0.710 0.354- 8 1.48
16 0.630 0.682 0.267- 8 1.49
17 0.594 0.700 0.507- 8 1.49
18 0.293 0.702 0.589- 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)
0.466343260 0.239442020 0.486014610
0.526153060 0.482338910 0.384731920
0.322585100 0.362432530 0.679372180
0.320633520 0.609751450 0.589846230
0.328543210 0.235778820 0.575669530
0.586728220 0.339025950 0.434188800
0.269571830 0.513106170 0.714851200
0.538186550 0.647138040 0.379544990
0.330588640 0.109905770 0.655481810
0.210937000 0.239277000 0.483946140
0.650322010 0.270733120 0.318537130
0.683569800 0.359748540 0.546312580
0.121282630 0.515307330 0.723062350
0.332223510 0.554472380 0.842850250
0.406295390 0.709527790 0.353727840
0.629576840 0.682277970 0.266603440
0.593799590 0.700008770 0.507344360
0.292745960 0.702245420 0.588972580
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)
0.46634326 0.23944202 0.48601461
0.52615306 0.48233891 0.38473192
0.32258510 0.36243253 0.67937218
0.32063352 0.60975145 0.58984623
0.32854321 0.23577882 0.57566953
0.58672822 0.33902595 0.43418880
0.26957183 0.51310617 0.71485120
0.53818655 0.64713804 0.37954499
0.33058864 0.10990577 0.65548181
0.21093700 0.23927700 0.48394614
0.65032201 0.27073312 0.31853713
0.68356980 0.35974854 0.54631258
0.12128263 0.51530733 0.72306235
0.33222351 0.55447238 0.84285025
0.40629539 0.70952779 0.35372784
0.62957684 0.68227797 0.26660344
0.59379959 0.70000877 0.50734436
0.29274596 0.70224542 0.58897258
position of ions in cartesian coordinates (Angst):
4.66343260 2.39442020 4.86014610
5.26153060 4.82338910 3.84731920
3.22585100 3.62432530 6.79372180
3.20633520 6.09751450 5.89846230
3.28543210 2.35778820 5.75669530
5.86728220 3.39025950 4.34188800
2.69571830 5.13106170 7.14851200
5.38186550 6.47138040 3.79544990
3.30588640 1.09905770 6.55481810
2.10937000 2.39277000 4.83946140
6.50322010 2.70733120 3.18537130
6.83569800 3.59748540 5.46312580
1.21282630 5.15307330 7.23062350
3.32223510 5.54472380 8.42850250
4.06295390 7.09527790 3.53727840
6.29576840 6.82277970 2.66603440
5.93799590 7.00008770 5.07344360
2.92745960 7.02245420 5.88972580
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1345
Maximum index for augmentation-charges 4068 (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) : 0.3668101E+03 (-0.1432072E+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 = 956.33970617
-Hartree energ DENC = -2750.17973702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95023382
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00175613
eigenvalues EBANDS = -272.02665050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.81012660 eV
energy without entropy = 366.80837047 energy(sigma->0) = 366.80954122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3645588E+03 (-0.3532639E+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 = 956.33970617
-Hartree energ DENC = -2750.17973702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95023382
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144952
eigenvalues EBANDS = -636.58512579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.25134470 eV
energy without entropy = 2.24989518 energy(sigma->0) = 2.25086153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9790245E+02 (-0.9759367E+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 = 956.33970617
-Hartree energ DENC = -2750.17973702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95023382
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02428518
eigenvalues EBANDS = -734.51041241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65110626 eV
energy without entropy = -95.67539144 energy(sigma->0) = -95.65920132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4541392E+01 (-0.4531755E+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 = 956.33970617
-Hartree energ DENC = -2750.17973702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95023382
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02828183
eigenvalues EBANDS = -739.05580058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19249779 eV
energy without entropy = -100.22077962 energy(sigma->0) = -100.20192507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9054768E-01 (-0.9051246E-01)
number of electron 50.0000086 magnetization
augmentation part 2.6720694 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22217E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2750.17973702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95023382
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02783027
eigenvalues EBANDS = -739.14589671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28304548 eV
energy without entropy = -100.31087574 energy(sigma->0) = -100.29232223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8598943E+01 (-0.3065606E+01)
number of electron 50.0000073 magnetization
augmentation part 2.1121385 magnetization
Broyden mixing:
rms(total) = 0.11629E+01 rms(broyden)= 0.11625E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1754
1.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2853.44228865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66036335
PAW double counting = 3104.95317468 -3043.36724474
entropy T*S EENTRO = 0.02593268
eigenvalues EBANDS = -632.48889707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68410239 eV
energy without entropy = -91.71003507 energy(sigma->0) = -91.69274662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8454956E+00 (-0.1827198E+00)
number of electron 50.0000073 magnetization
augmentation part 2.0255612 magnetization
Broyden mixing:
rms(total) = 0.48277E+00 rms(broyden)= 0.48271E+00
rms(prec ) = 0.59251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.1382 1.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2880.50412490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77544728
PAW double counting = 4728.10322477 -4666.63519048
entropy T*S EENTRO = 0.02617319
eigenvalues EBANDS = -606.57899400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83860676 eV
energy without entropy = -90.86477995 energy(sigma->0) = -90.84733116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4036116E+00 (-0.5652855E-01)
number of electron 50.0000072 magnetization
augmentation part 2.0481864 magnetization
Broyden mixing:
rms(total) = 0.16632E+00 rms(broyden)= 0.16631E+00
rms(prec ) = 0.23276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
2.1814 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2896.17100167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03387733
PAW double counting = 5449.93570060 -5388.47436607
entropy T*S EENTRO = 0.02602156
eigenvalues EBANDS = -591.76008432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43499519 eV
energy without entropy = -90.46101675 energy(sigma->0) = -90.44366904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9513155E-01 (-0.1301178E-01)
number of electron 50.0000072 magnetization
augmentation part 2.0520117 magnetization
Broyden mixing:
rms(total) = 0.45434E-01 rms(broyden)= 0.45408E-01
rms(prec ) = 0.93627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
2.3024 1.0468 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2912.09809885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03136790
PAW double counting = 5746.03191510 -5684.62393961
entropy T*S EENTRO = 0.02463713
eigenvalues EBANDS = -576.68060267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33986364 eV
energy without entropy = -90.36450076 energy(sigma->0) = -90.34807601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8422950E-02 (-0.3909505E-02)
number of electron 50.0000073 magnetization
augmentation part 2.0434965 magnetization
Broyden mixing:
rms(total) = 0.33491E-01 rms(broyden)= 0.33475E-01
rms(prec ) = 0.64751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
2.1387 1.8798 0.8927 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2919.10855796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33069012
PAW double counting = 5776.97911518 -5715.58419717
entropy T*S EENTRO = 0.02496198
eigenvalues EBANDS = -569.94831020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33144069 eV
energy without entropy = -90.35640267 energy(sigma->0) = -90.33976135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2723082E-02 (-0.7781720E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0454070 magnetization
Broyden mixing:
rms(total) = 0.14168E-01 rms(broyden)= 0.14157E-01
rms(prec ) = 0.39638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
2.5809 2.3490 0.9247 0.9247 1.0829 1.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2921.95996140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35970580
PAW double counting = 5740.11304235 -5678.68871223
entropy T*S EENTRO = 0.02597270
eigenvalues EBANDS = -567.15906834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33416377 eV
energy without entropy = -90.36013647 energy(sigma->0) = -90.34282133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2004570E-02 (-0.3575237E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0454092 magnetization
Broyden mixing:
rms(total) = 0.11534E-01 rms(broyden)= 0.11533E-01
rms(prec ) = 0.25527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
2.9425 2.6359 1.1978 1.1978 1.0172 1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2925.41977607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45905042
PAW double counting = 5735.02118406 -5673.58558992
entropy T*S EENTRO = 0.02574631
eigenvalues EBANDS = -563.81164050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33616834 eV
energy without entropy = -90.36191465 energy(sigma->0) = -90.34475044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4880252E-02 (-0.3356282E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0458210 magnetization
Broyden mixing:
rms(total) = 0.85852E-02 rms(broyden)= 0.85777E-02
rms(prec ) = 0.15024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
3.5018 2.5014 2.2940 1.1186 1.1186 0.9226 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2927.40586020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46932430
PAW double counting = 5717.71458079 -5656.26770014
entropy T*S EENTRO = 0.02542335
eigenvalues EBANDS = -561.85167404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34104859 eV
energy without entropy = -90.36647194 energy(sigma->0) = -90.34952304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4205589E-02 (-0.9323704E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0441858 magnetization
Broyden mixing:
rms(total) = 0.47334E-02 rms(broyden)= 0.47318E-02
rms(prec ) = 0.80194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7657
4.6363 2.6076 2.2859 1.1850 1.1256 1.1256 0.9359 0.9946 0.9946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2928.56997582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50130344
PAW double counting = 5727.79161084 -5666.34779214
entropy T*S EENTRO = 0.02556183
eigenvalues EBANDS = -560.72081970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34525418 eV
energy without entropy = -90.37081601 energy(sigma->0) = -90.35377479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1958835E-02 (-0.4706652E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0446323 magnetization
Broyden mixing:
rms(total) = 0.25673E-02 rms(broyden)= 0.25639E-02
rms(prec ) = 0.48628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8019
5.3924 2.6562 2.3171 0.9457 1.2066 1.2066 1.1373 1.1373 1.0097 1.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2928.72698111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49138592
PAW double counting = 5720.92913198 -5659.48325132
entropy T*S EENTRO = 0.02563860
eigenvalues EBANDS = -560.55799445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34721301 eV
energy without entropy = -90.37285162 energy(sigma->0) = -90.35575921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1500277E-02 (-0.1281710E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0449014 magnetization
Broyden mixing:
rms(total) = 0.11487E-02 rms(broyden)= 0.11483E-02
rms(prec ) = 0.25855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
6.2231 3.1193 2.5540 1.9445 1.0059 1.0059 1.1679 1.1679 1.1565 1.0369
0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2928.72411893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48369232
PAW double counting = 5720.96960662 -5659.52351747
entropy T*S EENTRO = 0.02559602
eigenvalues EBANDS = -560.55482921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34871329 eV
energy without entropy = -90.37430931 energy(sigma->0) = -90.35724530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1023969E-02 (-0.1196410E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0448045 magnetization
Broyden mixing:
rms(total) = 0.75524E-03 rms(broyden)= 0.75489E-03
rms(prec ) = 0.12396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0292
7.0746 3.5506 2.4429 2.4429 1.0148 1.0148 1.3014 1.3014 1.1481 1.1481
0.9435 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2928.78646879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48216093
PAW double counting = 5722.69544677 -5661.24980007
entropy T*S EENTRO = 0.02561456
eigenvalues EBANDS = -560.49154802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34973726 eV
energy without entropy = -90.37535182 energy(sigma->0) = -90.35827544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2920203E-03 (-0.3128071E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0448594 magnetization
Broyden mixing:
rms(total) = 0.43103E-03 rms(broyden)= 0.43084E-03
rms(prec ) = 0.63499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0596
7.3351 3.9822 2.5187 2.5187 1.7026 1.0102 1.0102 1.2308 1.2308 1.1489
1.1489 0.9690 0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2928.74060921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47909334
PAW double counting = 5721.77044837 -5660.32421277
entropy T*S EENTRO = 0.02561851
eigenvalues EBANDS = -560.53522488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35002928 eV
energy without entropy = -90.37564779 energy(sigma->0) = -90.35856878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1009340E-03 (-0.8576671E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0448357 magnetization
Broyden mixing:
rms(total) = 0.28389E-03 rms(broyden)= 0.28384E-03
rms(prec ) = 0.39443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1093
7.7151 4.5052 2.7615 2.3429 2.3429 1.0150 1.0150 1.3019 1.3019 1.1515
1.1515 1.0296 0.9481 0.9481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2928.74194271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47998508
PAW double counting = 5722.21116865 -5660.76499059
entropy T*S EENTRO = 0.02561519
eigenvalues EBANDS = -560.53482319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35013021 eV
energy without entropy = -90.37574540 energy(sigma->0) = -90.35866861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3696794E-04 (-0.5412111E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0447997 magnetization
Broyden mixing:
rms(total) = 0.17048E-03 rms(broyden)= 0.17041E-03
rms(prec ) = 0.22325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0662
7.7628 4.7015 2.8309 2.4630 2.1425 1.4018 1.4018 1.0106 1.0106 1.1583
1.1583 1.0433 1.0433 0.9529 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2928.74865586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48075597
PAW double counting = 5722.43928751 -5660.99326613
entropy T*S EENTRO = 0.02561464
eigenvalues EBANDS = -560.52876069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35016718 eV
energy without entropy = -90.37578182 energy(sigma->0) = -90.35870539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7909094E-05 (-0.1511277E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0447997 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 956.33970617
-Hartree energ DENC = -2928.74718774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48057309
PAW double counting = 5722.27786036 -5660.83186211
entropy T*S EENTRO = 0.02561164
eigenvalues EBANDS = -560.53002769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35017509 eV
energy without entropy = -90.37578673 energy(sigma->0) = -90.35871230
--------------------------------------------------------------------------------------------------------
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 -79.6237 2 -79.5482 3 -79.7157 4 -79.6320 5 -93.1352
6 -93.0265 7 -92.9946 8 -92.5831 9 -39.6924 10 -39.6658
11 -39.5657 12 -39.5833 13 -39.5434 14 -39.5415 15 -39.5864
16 -39.4311 17 -39.5420 18 -44.0781
E-fermi : -5.7054 XC(G=0): -2.6427 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2690 2.00000
2 -23.9485 2.00000
3 -23.6350 2.00000
4 -23.2914 2.00000
5 -14.0428 2.00000
6 -13.3576 2.00000
7 -12.4739 2.00000
8 -11.4493 2.00000
9 -10.4439 2.00000
10 -9.9937 2.00000
11 -9.4002 2.00000
12 -9.2998 2.00000
13 -8.8832 2.00000
14 -8.7203 2.00000
15 -8.3290 2.00000
16 -8.1143 2.00000
17 -7.8264 2.00000
18 -7.3045 2.00000
19 -7.2432 2.00000
20 -7.0841 2.00000
21 -6.7537 2.00000
22 -6.3002 2.00022
23 -6.2602 2.00063
24 -5.9803 2.06533
25 -5.8468 1.92440
26 -0.0213 0.00000
27 0.2287 0.00000
28 0.4167 0.00000
29 0.6433 0.00000
30 0.8940 0.00000
31 1.2354 0.00000
32 1.3881 0.00000
33 1.4743 0.00000
34 1.6160 0.00000
35 1.7180 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2694 2.00000
2 -23.9491 2.00000
3 -23.6354 2.00000
4 -23.2919 2.00000
5 -14.0430 2.00000
6 -13.3579 2.00000
7 -12.4743 2.00000
8 -11.4499 2.00000
9 -10.4428 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
13.669 -16.747 -0.045 -0.018 0.009 0.057 0.023 -0.011
-16.747 20.549 0.058 0.023 -0.011 -0.073 -0.029 0.014
-0.045 0.058 -10.243 0.018 -0.042 12.652 -0.025 0.056
-0.018 0.023 0.018 -10.243 0.063 -0.025 12.651 -0.084
0.009 -0.011 -0.042 0.063 -10.322 0.056 -0.084 12.757
0.057 -0.073 12.652 -0.025 0.056 -15.546 0.033 -0.075
0.023 -0.029 -0.025 12.651 -0.084 0.033 -15.545 0.113
-0.011 0.014 0.056 -0.084 12.757 -0.075 0.113 -15.687
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.157 0.062 -0.030 0.063 0.025 -0.012
0.570 0.139 0.147 0.059 -0.029 0.029 0.012 -0.006
0.157 0.147 2.280 -0.037 0.083 0.289 -0.025 0.058
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-0.012 -0.006 0.058 -0.087 0.396 0.016 -0.024 0.073
------------------------ 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 -95.36938 1123.31633 -71.60931 -48.36978 -98.58268 -659.19866
Hartree 693.00160 1497.42184 738.31783 -30.09520 -60.13806 -473.64986
E(xc) -204.46712 -203.34499 -204.50406 -0.06350 -0.10799 -0.41247
Local -1190.44842 -3157.36774 -1262.89520 71.94472 155.00306 1119.27221
n-local 16.21602 16.45522 16.32744 -0.60822 -0.00501 0.41345
augment 8.07650 5.59322 8.14597 0.45694 0.17953 0.49929
Kinetic 762.75977 707.56714 765.88279 6.60660 3.68127 12.79432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6979789 -2.8259215 -2.8014808 -0.1284376 0.0301197 -0.2817350
in kB -4.3226407 -4.5276274 -4.4884691 -0.2057799 0.0482571 -0.4513894
external PRESSURE = -4.4462457 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.188E+03 0.591E+02 0.496E+02 -.206E+03 -.666E+02 -.372E+01 0.185E+02 0.756E+01 0.413E-03 -.832E-03 -.280E-03
-.330E+02 -.399E+02 0.134E+03 0.185E+02 0.366E+02 -.143E+03 0.144E+02 0.344E+01 0.900E+01 -.724E-04 0.330E-04 -.263E-03
0.396E+02 0.709E+02 -.162E+03 -.299E+02 -.760E+02 0.176E+03 -.968E+01 0.499E+01 -.135E+02 0.741E-04 -.251E-03 0.380E-04
0.369E+02 -.133E+03 0.274E+02 -.160E+02 0.113E+03 -.507E+02 -.209E+02 0.202E+02 0.234E+02 0.421E-03 0.447E-03 -.240E-03
0.110E+03 0.143E+03 -.516E+01 -.112E+03 -.145E+03 0.472E+01 0.259E+01 0.210E+01 0.343E+00 0.570E-04 -.270E-03 -.524E-04
-.166E+03 0.609E+02 0.348E+02 0.170E+03 -.614E+02 -.350E+02 -.360E+01 0.402E+00 0.297E+00 0.427E-04 0.133E-03 -.244E-03
0.996E+02 -.597E+02 -.147E+03 -.102E+03 0.616E+02 0.149E+03 0.204E+01 -.179E+01 -.245E+01 0.554E-04 0.529E-04 -.929E-04
-.473E+02 -.144E+03 0.547E+02 0.482E+02 0.148E+03 -.552E+02 -.842E+00 -.415E+01 0.444E+00 -.244E-04 -.209E-03 0.333E-04
0.852E+01 0.435E+02 -.252E+02 -.846E+01 -.461E+02 0.269E+02 -.549E-01 0.266E+01 -.169E+01 -.291E-05 -.105E-03 -.207E-04
0.450E+02 0.155E+02 0.270E+02 -.475E+02 -.154E+02 -.290E+02 0.247E+01 -.725E-01 0.194E+01 -.576E-04 -.566E-04 -.250E-04
-.318E+02 0.249E+02 0.374E+02 0.332E+02 -.264E+02 -.399E+02 -.135E+01 0.147E+01 0.249E+01 0.527E-04 -.981E-04 -.179E-04
-.453E+02 0.205E+01 -.280E+02 0.472E+02 -.161E+01 0.303E+02 -.201E+01 -.416E+00 -.233E+01 0.640E-04 -.449E-04 -.995E-05
0.498E+02 -.653E+01 -.159E+02 -.531E+02 0.655E+01 0.161E+02 0.316E+01 -.427E-01 -.165E+00 -.792E-04 -.199E-04 0.108E-04
-.810E+01 -.173E+02 -.474E+02 0.948E+01 0.182E+02 0.502E+02 -.137E+01 -.887E+00 -.275E+01 0.310E-04 0.413E-04 0.562E-04
0.251E+02 -.308E+02 0.236E+02 -.280E+02 0.321E+02 -.242E+02 0.282E+01 -.132E+01 0.543E+00 0.624E-04 0.746E-04 0.395E-04
-.270E+02 -.210E+02 0.328E+02 0.289E+02 0.217E+02 -.351E+02 -.187E+01 -.720E+00 0.233E+01 0.112E-04 0.802E-04 -.654E-05
-.276E+02 -.293E+02 -.235E+02 0.288E+02 0.304E+02 0.262E+02 -.113E+01 -.109E+01 -.267E+01 -.451E-04 0.664E-04 -.384E-04
0.345E+02 -.102E+03 0.203E+00 -.369E+02 0.110E+03 -.520E+00 0.229E+01 -.809E+01 0.304E+00 0.818E-04 -.900E-05 -.113E-04
-----------------------------------------------------------------------------------------------
0.167E+02 -.352E+02 -.231E+02 -.284E-13 0.284E-13 -.797E-13 -.167E+02 0.352E+02 0.231E+02 0.108E-02 -.966E-03 -.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66343 2.39442 4.86015 -0.079116 0.064257 0.058394
5.26153 4.82339 3.84732 -0.014117 0.127496 -0.045892
3.22585 3.62433 6.79372 -0.001511 -0.056115 0.077845
3.20634 6.09751 5.89846 0.023038 -0.182311 0.106225
3.28543 2.35779 5.75670 0.086521 -0.081140 -0.101002
5.86728 3.39026 4.34189 0.021457 -0.125809 0.014267
2.69572 5.13106 7.14851 0.044399 0.103934 -0.115440
5.38187 6.47138 3.79545 0.103332 -0.111871 -0.002515
3.30589 1.09906 6.55482 0.001253 0.053649 -0.013359
2.10937 2.39277 4.83946 0.015798 0.010502 0.011914
6.50322 2.70733 3.18537 0.030209 -0.002779 -0.000568
6.83570 3.59749 5.46313 -0.041397 0.028595 -0.051342
1.21283 5.15307 7.23062 -0.103649 -0.022592 0.046243
3.32224 5.54472 8.42850 0.005798 -0.018364 0.082261
4.06295 7.09528 3.53728 -0.107294 -0.011403 -0.083415
6.29577 6.82278 2.66603 0.032778 0.022264 0.026254
5.93800 7.00009 5.07344 0.061192 0.014942 0.002545
2.92746 7.02245 5.88973 -0.078691 0.186745 -0.012417
-----------------------------------------------------------------------------------
total drift: 0.023129 -0.000745 -0.009054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3501750895 eV
energy without entropy= -90.3757867253 energy(sigma->0) = -90.35871230
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.970 0.005 4.212
2 1.233 2.976 0.005 4.214
3 1.234 2.982 0.005 4.221
4 1.244 2.952 0.010 4.207
5 0.671 0.956 0.307 1.934
6 0.670 0.958 0.310 1.938
7 0.674 0.964 0.301 1.940
8 0.686 0.974 0.203 1.863
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 154.261
User time (sec): 153.461
System time (sec): 0.800
Elapsed time (sec): 154.435
Maximum memory used (kb): 882648.
Average memory used (kb): N/A
Minor page faults: 144193
Major page faults: 0
Voluntary context switches: 3003