iterations/neb0_image09_iter247_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:02:13
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 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.405- 8 1.64 6 1.64
3 0.323 0.350 0.675- 5 1.64 7 1.65
4 0.375 0.580 0.542- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.607 0.296 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.296 0.557- 6 1.49
13 0.156 0.544 0.660- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.315 0.915 0.433- 18 0.75
16 0.475 0.673 0.330- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.279 0.859 0.467- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472438080 0.214757740 0.494212160
0.570286850 0.450985760 0.405459310
0.322595740 0.349771420 0.675386590
0.375389760 0.579890910 0.542480330
0.333377370 0.215009030 0.581710450
0.606588560 0.295748250 0.445599840
0.300500180 0.512910760 0.672458540
0.511737320 0.596939890 0.452438670
0.334186830 0.097239580 0.672016330
0.219034780 0.210601490 0.486321180
0.658915290 0.228401200 0.324325660
0.705948440 0.295660880 0.556569650
0.155736050 0.543707140 0.659566620
0.358371760 0.567119700 0.798207940
0.315378790 0.915476580 0.433462200
0.475350930 0.672842460 0.330264340
0.614789050 0.666910640 0.534043020
0.279460370 0.858544520 0.466534830
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)
0.47243808 0.21475774 0.49421216
0.57028685 0.45098576 0.40545931
0.32259574 0.34977142 0.67538659
0.37538976 0.57989091 0.54248033
0.33337737 0.21500903 0.58171045
0.60658856 0.29574825 0.44559984
0.30050018 0.51291076 0.67245854
0.51173732 0.59693989 0.45243867
0.33418683 0.09723958 0.67201633
0.21903478 0.21060149 0.48632118
0.65891529 0.22840120 0.32432566
0.70594844 0.29566088 0.55656965
0.15573605 0.54370714 0.65956662
0.35837176 0.56711970 0.79820794
0.31537879 0.91547658 0.43346220
0.47535093 0.67284246 0.33026434
0.61478905 0.66691064 0.53404302
0.27946037 0.85854452 0.46653483
position of ions in cartesian coordinates (Angst):
4.72438080 2.14757740 4.94212160
5.70286850 4.50985760 4.05459310
3.22595740 3.49771420 6.75386590
3.75389760 5.79890910 5.42480330
3.33377370 2.15009030 5.81710450
6.06588560 2.95748250 4.45599840
3.00500180 5.12910760 6.72458540
5.11737320 5.96939890 4.52438670
3.34186830 0.97239580 6.72016330
2.19034780 2.10601490 4.86321180
6.58915290 2.28401200 3.24325660
7.05948440 2.95660880 5.56569650
1.55736050 5.43707140 6.59566620
3.58371760 5.67119700 7.98207940
3.15378790 9.15476580 4.33462200
4.75350930 6.72842460 3.30264340
6.14789050 6.66910640 5.34043020
2.79460370 8.58544520 4.66534830
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4066 (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) : 0.3742316E+03 (-0.1428265E+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 = 1068.05746226
-Hartree energ DENC = -2859.17752781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06224899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02029933
eigenvalues EBANDS = -267.45565904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.23164171 eV
energy without entropy = 374.21134238 energy(sigma->0) = 374.22487527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709234E+03 (-0.3582944E+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 = 1068.05746226
-Hartree energ DENC = -2859.17752781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06224899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145970
eigenvalues EBANDS = -638.36017885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30828227 eV
energy without entropy = 3.30682258 energy(sigma->0) = 3.30779571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000718E+03 (-0.9974306E+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 = 1068.05746226
-Hartree energ DENC = -2859.17752781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06224899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01433566
eigenvalues EBANDS = -738.44481569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76347860 eV
energy without entropy = -96.77781427 energy(sigma->0) = -96.76825716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4524253E+01 (-0.4513678E+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 = 1068.05746226
-Hartree energ DENC = -2859.17752781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06224899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01769142
eigenvalues EBANDS = -742.97242445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28773161 eV
energy without entropy = -101.30542303 energy(sigma->0) = -101.29362875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8851759E-01 (-0.8847922E-01)
number of electron 49.9999911 magnetization
augmentation part 2.7027771 magnetization
Broyden mixing:
rms(total) = 0.22731E+01 rms(broyden)= 0.22722E+01
rms(prec ) = 0.27767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -2859.17752781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06224899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01734484
eigenvalues EBANDS = -743.06059546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37624920 eV
energy without entropy = -101.39359404 energy(sigma->0) = -101.38203081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8690230E+01 (-0.3098331E+01)
number of electron 49.9999922 magnetization
augmentation part 2.1337727 magnetization
Broyden mixing:
rms(total) = 0.11919E+01 rms(broyden)= 0.11915E+01
rms(prec ) = 0.13244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -2961.29410182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91305878
PAW double counting = 3159.87478901 -3098.27187480
entropy T*S EENTRO = 0.01768615
eigenvalues EBANDS = -637.61819043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68601966 eV
energy without entropy = -92.70370580 energy(sigma->0) = -92.69191504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8737992E+00 (-0.1718227E+00)
number of electron 49.9999924 magnetization
augmentation part 2.0480273 magnetization
Broyden mixing:
rms(total) = 0.47966E+00 rms(broyden)= 0.47960E+00
rms(prec ) = 0.58328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1129 1.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -2987.71808552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10267973
PAW double counting = 4881.33737290 -4819.86129455
entropy T*S EENTRO = 0.01545298
eigenvalues EBANDS = -612.38095942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81222042 eV
energy without entropy = -91.82767340 energy(sigma->0) = -91.81737141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766115E+00 (-0.5442444E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0665467 magnetization
Broyden mixing:
rms(total) = 0.16240E+00 rms(broyden)= 0.16239E+00
rms(prec ) = 0.22111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1942 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3003.35830681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41269489
PAW double counting = 5655.58661997 -5594.12414744
entropy T*S EENTRO = 0.01407464
eigenvalues EBANDS = -597.65915760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43560888 eV
energy without entropy = -91.44968352 energy(sigma->0) = -91.44030043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8069989E-01 (-0.1324031E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0689733 magnetization
Broyden mixing:
rms(total) = 0.42269E-01 rms(broyden)= 0.42248E-01
rms(prec ) = 0.84936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
2.4277 1.0977 1.0977 1.6750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3019.03110595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41511930
PAW double counting = 5956.71202109 -5895.30230355
entropy T*S EENTRO = 0.01405271
eigenvalues EBANDS = -582.85530604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35490899 eV
energy without entropy = -91.36896170 energy(sigma->0) = -91.35959323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8078436E-02 (-0.4422462E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0582677 magnetization
Broyden mixing:
rms(total) = 0.30073E-01 rms(broyden)= 0.30061E-01
rms(prec ) = 0.52918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
2.4738 2.4738 0.9454 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3028.81098717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80005836
PAW double counting = 5969.21624009 -5907.82197184
entropy T*S EENTRO = 0.01442282
eigenvalues EBANDS = -573.43720627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34683055 eV
energy without entropy = -91.36125338 energy(sigma->0) = -91.35163816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4355556E-02 (-0.1200162E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0651850 magnetization
Broyden mixing:
rms(total) = 0.13238E-01 rms(broyden)= 0.13230E-01
rms(prec ) = 0.29161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
2.7994 1.9374 1.9374 0.9479 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3030.06604332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71408532
PAW double counting = 5892.68507034 -5831.24521691
entropy T*S EENTRO = 0.01436671
eigenvalues EBANDS = -572.14606170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35118611 eV
energy without entropy = -91.36555282 energy(sigma->0) = -91.35597501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3237349E-02 (-0.2845501E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0658160 magnetization
Broyden mixing:
rms(total) = 0.10861E-01 rms(broyden)= 0.10860E-01
rms(prec ) = 0.19027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7700
3.5545 2.5330 2.0330 1.1499 1.1499 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3033.05948826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81086158
PAW double counting = 5907.68928887 -5846.24565981
entropy T*S EENTRO = 0.01433802
eigenvalues EBANDS = -569.25637732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35442346 eV
energy without entropy = -91.36876148 energy(sigma->0) = -91.35920280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3502045E-02 (-0.1361601E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0636046 magnetization
Broyden mixing:
rms(total) = 0.42370E-02 rms(broyden)= 0.42343E-02
rms(prec ) = 0.87531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8427
4.2810 2.5340 2.1574 1.4324 0.9468 1.0554 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3034.64285327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82549029
PAW double counting = 5907.28677709 -5845.84403719
entropy T*S EENTRO = 0.01439346
eigenvalues EBANDS = -567.69030933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35792550 eV
energy without entropy = -91.37231896 energy(sigma->0) = -91.36272332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3343339E-02 (-0.6810644E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0630705 magnetization
Broyden mixing:
rms(total) = 0.35150E-02 rms(broyden)= 0.35124E-02
rms(prec ) = 0.56833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8951
5.3987 2.6589 2.2687 1.4768 0.9255 1.0994 1.0994 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3035.25866584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83082164
PAW double counting = 5913.02884514 -5851.58742100
entropy T*S EENTRO = 0.01443186
eigenvalues EBANDS = -567.08189410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36126884 eV
energy without entropy = -91.37570070 energy(sigma->0) = -91.36607946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1212042E-02 (-0.1250003E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0627177 magnetization
Broyden mixing:
rms(total) = 0.32018E-02 rms(broyden)= 0.32015E-02
rms(prec ) = 0.46582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9963
6.2528 2.8330 2.3433 1.9761 1.2038 1.2038 0.9541 0.9541 1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3035.41812434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83419667
PAW double counting = 5914.12126855 -5852.68093659
entropy T*S EENTRO = 0.01441618
eigenvalues EBANDS = -566.92591480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36248088 eV
energy without entropy = -91.37689707 energy(sigma->0) = -91.36728628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1505353E-02 (-0.3573699E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0638692 magnetization
Broyden mixing:
rms(total) = 0.18853E-02 rms(broyden)= 0.18826E-02
rms(prec ) = 0.26493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0256
6.8591 3.2351 2.5607 1.9881 1.1595 1.1595 1.2419 0.9456 0.9456 1.0933
1.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3035.29025851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82086914
PAW double counting = 5908.32328801 -5846.88035375
entropy T*S EENTRO = 0.01439056
eigenvalues EBANDS = -567.04453513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36398624 eV
energy without entropy = -91.37837680 energy(sigma->0) = -91.36878309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3516877E-03 (-0.7073240E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0637782 magnetization
Broyden mixing:
rms(total) = 0.11317E-02 rms(broyden)= 0.11312E-02
rms(prec ) = 0.15115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0142
7.0295 3.4955 2.6210 2.2068 1.6685 1.0929 1.0929 1.1264 1.1264 0.9216
0.9216 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3035.31969557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82206694
PAW double counting = 5909.61140628 -5848.16921241
entropy T*S EENTRO = 0.01440852
eigenvalues EBANDS = -567.01592514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36433793 eV
energy without entropy = -91.37874645 energy(sigma->0) = -91.36914077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2332151E-03 (-0.3438576E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0637024 magnetization
Broyden mixing:
rms(total) = 0.88878E-03 rms(broyden)= 0.88850E-03
rms(prec ) = 0.11090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0573
7.3044 4.2167 2.6368 2.4856 1.8209 0.9725 0.9725 1.1660 1.1660 1.0943
1.0943 0.9293 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3035.28317107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82039705
PAW double counting = 5908.72069071 -5847.27829631
entropy T*S EENTRO = 0.01440975
eigenvalues EBANDS = -567.05121473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36457114 eV
energy without entropy = -91.37898089 energy(sigma->0) = -91.36937439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7626885E-04 (-0.1019392E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0635321 magnetization
Broyden mixing:
rms(total) = 0.33673E-03 rms(broyden)= 0.33650E-03
rms(prec ) = 0.45785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0479
7.6019 4.4340 2.7392 2.4403 1.8928 1.0360 1.0360 1.1708 1.1708 1.1059
1.1059 0.9503 0.9930 0.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3035.28888314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82108229
PAW double counting = 5909.55767527 -5848.11559423
entropy T*S EENTRO = 0.01440880
eigenvalues EBANDS = -567.04594984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36464741 eV
energy without entropy = -91.37905621 energy(sigma->0) = -91.36945034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2951866E-04 (-0.7515022E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0635189 magnetization
Broyden mixing:
rms(total) = 0.24128E-03 rms(broyden)= 0.24089E-03
rms(prec ) = 0.32351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0263
7.7619 4.5567 2.6375 2.6375 1.8829 1.0074 1.0074 1.4059 1.2106 1.2106
1.1723 1.1723 0.9183 0.9183 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3035.28861413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82129881
PAW double counting = 5909.73099110 -5848.28889350
entropy T*S EENTRO = 0.01440476
eigenvalues EBANDS = -567.04647742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36467693 eV
energy without entropy = -91.37908169 energy(sigma->0) = -91.36947851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1338774E-04 (-0.2071764E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0635101 magnetization
Broyden mixing:
rms(total) = 0.22400E-03 rms(broyden)= 0.22398E-03
rms(prec ) = 0.28611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0329
7.9184 4.6811 2.6913 2.6913 1.9617 1.9617 1.0639 1.0639 1.2287 1.2287
1.1273 1.1273 0.9298 0.9298 0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3035.28891896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82130209
PAW double counting = 5909.78472861 -5848.34267529
entropy T*S EENTRO = 0.01440575
eigenvalues EBANDS = -567.04614597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36469032 eV
energy without entropy = -91.37909607 energy(sigma->0) = -91.36949223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4945261E-05 (-0.1082662E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0635101 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.05746226
-Hartree energ DENC = -3035.28914237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82128907
PAW double counting = 5909.80857623 -5848.36651423
entropy T*S EENTRO = 0.01440700
eigenvalues EBANDS = -567.04592442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36469526 eV
energy without entropy = -91.37910226 energy(sigma->0) = -91.36949759
--------------------------------------------------------------------------------------------------------
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 -79.6991 2 -79.7206 3 -79.7358 4 -79.7537 5 -93.1377
6 -93.1412 7 -93.1746 8 -93.1436 9 -39.6694 10 -39.6461
11 -39.6947 12 -39.6508 13 -39.7099 14 -39.7116 15 -40.4219
16 -39.6781 17 -39.6581 18 -40.4246
E-fermi : -5.7140 XC(G=0): -2.6021 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8048 2.00000
3 -23.8031 2.00000
4 -23.2557 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
13.682 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.765 20.571 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.248 0.012 -0.037 12.658 -0.017 0.049
-0.019 0.024 0.012 -10.254 0.064 -0.017 12.666 -0.086
0.002 -0.002 -0.037 0.064 -10.349 0.049 -0.086 12.794
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0.024 -0.030 -0.017 12.666 -0.086 0.022 -15.566 0.116
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.136 0.064 -0.007 0.055 0.026 -0.003
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0.136 0.126 2.261 -0.029 0.073 0.276 -0.018 0.050
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-0.003 -0.001 0.050 -0.087 0.416 0.014 -0.025 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 127.41352 1234.89501 -294.25318 -37.46503 -36.50950 -733.30934
Hartree 824.63363 1681.67923 528.97225 -33.11632 -23.50963 -473.44870
E(xc) -204.58517 -203.97722 -204.85717 0.05647 -0.08594 -0.66169
Local -1530.75883 -3473.57395 -824.79064 72.90576 56.77937 1181.17278
n-local 14.87790 13.94535 15.38738 -0.46240 0.31707 0.98222
augment 7.63386 6.97476 7.96982 0.00908 0.04811 0.79410
Kinetic 750.41792 729.74613 761.05613 -1.89239 3.03717 24.28388
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8341134 -2.7776326 -2.9823441 0.0351524 0.0766549 -0.1867499
in kB -4.5407523 -4.4502600 -4.7782441 0.0563204 0.1228148 -0.2992064
external PRESSURE = -4.5897521 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.183E+03 0.577E+02 0.353E+02 -.199E+03 -.653E+02 -.840E+00 0.159E+02 0.769E+01 0.303E-04 -.591E-04 0.452E-04
-.129E+03 -.444E+02 0.159E+03 0.133E+03 0.460E+02 -.176E+03 -.427E+01 -.162E+01 0.174E+02 0.784E-04 0.120E-03 -.279E-03
0.836E+02 0.567E+02 -.187E+03 -.813E+02 -.622E+02 0.206E+03 -.229E+01 0.560E+01 -.190E+02 -.697E-04 -.596E-05 0.361E-03
0.888E+02 -.158E+03 0.166E+02 -.101E+03 0.168E+03 -.246E+02 0.122E+02 -.987E+01 0.808E+01 0.235E-04 0.198E-03 0.342E-04
0.114E+03 0.139E+03 -.182E+02 -.116E+03 -.141E+03 0.181E+02 0.260E+01 0.236E+01 0.105E+00 -.581E-04 0.110E-03 0.221E-03
-.166E+03 0.805E+02 0.412E+02 0.169E+03 -.818E+02 -.411E+02 -.327E+01 0.139E+01 -.874E-01 -.178E-04 0.239E-03 -.101E-03
0.106E+03 -.911E+02 -.131E+03 -.107E+03 0.928E+02 0.134E+03 0.173E+01 -.179E+01 -.226E+01 0.937E-04 -.926E-04 0.369E-04
-.763E+02 -.154E+03 0.604E+02 0.779E+02 0.157E+03 -.610E+02 -.158E+01 -.301E+01 0.587E+00 -.383E-04 -.144E-03 -.271E-04
0.926E+01 0.408E+02 -.311E+02 -.924E+01 -.434E+02 0.331E+02 -.178E-01 0.256E+01 -.195E+01 -.281E-04 -.318E-04 0.348E-04
0.451E+02 0.154E+02 0.269E+02 -.475E+02 -.155E+02 -.289E+02 0.242E+01 0.106E+00 0.203E+01 -.198E-04 -.153E-05 0.238E-04
-.289E+02 0.257E+02 0.400E+02 0.301E+02 -.271E+02 -.426E+02 -.113E+01 0.147E+01 0.264E+01 0.191E-04 -.408E-05 -.495E-04
-.453E+02 0.926E+01 -.282E+02 0.475E+02 -.926E+01 0.305E+02 -.211E+01 0.114E-01 -.235E+01 0.233E-04 0.234E-04 0.245E-04
0.506E+02 -.168E+02 -.899E+01 -.538E+02 0.175E+02 0.872E+01 0.311E+01 -.665E+00 0.283E+00 -.141E-05 -.539E-05 0.429E-04
-.648E+01 -.235E+02 -.488E+02 0.772E+01 0.246E+02 0.515E+02 -.124E+01 -.116E+01 -.270E+01 0.684E-05 0.179E-04 0.313E-04
-.800E-01 -.131E+02 0.183E+02 0.252E+01 0.170E+02 -.206E+02 -.242E+01 -.382E+01 0.225E+01 0.255E-04 -.289E-04 0.280E-04
0.292E+01 -.319E+02 0.431E+02 -.370E+01 0.335E+02 -.457E+02 0.801E+00 -.165E+01 0.266E+01 0.135E-04 0.212E-04 -.204E-04
-.389E+02 -.331E+02 -.183E+02 0.411E+02 0.346E+02 0.200E+02 -.218E+01 -.149E+01 -.173E+01 -.317E-04 0.321E-05 0.105E-05
0.222E+02 0.811E+01 -.218E+01 -.246E+02 -.120E+02 0.443E+01 0.243E+01 0.386E+01 -.222E+01 0.545E-04 0.141E-04 0.186E-04
-----------------------------------------------------------------------------------------------
-.398E+01 -.815E+01 -.114E+02 0.213E-13 0.657E-13 -.258E-13 0.396E+01 0.814E+01 0.114E+02 0.104E-03 0.373E-03 0.426E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72438 2.14758 4.94212 -0.039954 -0.027260 0.021218
5.70287 4.50986 4.05459 0.018024 -0.051468 -0.005586
3.22596 3.49771 6.75387 -0.001768 0.077609 0.006362
3.75390 5.79891 5.42480 -0.041477 -0.021442 0.023798
3.33377 2.15009 5.81710 -0.000772 -0.053582 -0.023282
6.06589 2.95748 4.45600 -0.015915 0.020700 -0.008008
3.00500 5.12911 6.72459 -0.000114 -0.037091 -0.010373
5.11737 5.96940 4.52439 0.016411 0.040915 -0.008785
3.34187 0.97240 6.72016 0.011602 0.012263 0.018510
2.19035 2.10601 4.86321 -0.004885 0.008366 0.003907
6.58915 2.28401 3.24326 0.007535 -0.004714 -0.023588
7.05948 2.95661 5.56570 0.020720 0.013258 0.010736
1.55736 5.43707 6.59567 -0.023717 -0.001136 0.008229
3.58372 5.67120 7.98208 0.007323 0.007399 0.004758
3.15379 9.15477 4.33462 0.016870 0.036253 -0.032954
4.75351 6.72842 3.30264 0.022341 -0.006092 -0.001987
6.14789 6.66911 5.34043 0.027171 0.012402 -0.000429
2.79460 8.58545 4.66535 -0.019393 -0.026379 0.017475
-----------------------------------------------------------------------------------
total drift: -0.020420 -0.013949 0.015864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3646952610 eV
energy without entropy= -91.3791022619 energy(sigma->0) = -91.36949759
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.976 0.005 4.216
5 0.672 0.956 0.306 1.934
6 0.671 0.957 0.308 1.936
7 0.673 0.956 0.305 1.934
8 0.672 0.957 0.308 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
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): 156.434
User time (sec): 155.610
System time (sec): 0.824
Elapsed time (sec): 156.622
Maximum memory used (kb): 891984.
Average memory used (kb): N/A
Minor page faults: 162736
Major page faults: 0
Voluntary context switches: 3130