iterations/neb0_image08_iter187_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 05:12:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.589 0.458 0.413- 8 1.64 6 1.64
3 0.314 0.348 0.679- 5 1.65 7 1.65
4 0.377 0.569 0.538- 7 1.64 8 1.64
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.672- 14 1.48 13 1.49 4 1.64 3 1.65
8 0.513 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.097 0.659- 5 1.48
10 0.218 0.221 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.563- 6 1.49
13 0.157 0.550 0.662- 7 1.49
14 0.363 0.568 0.794- 7 1.48
15 0.315 0.897 0.469- 18 0.75
16 0.470 0.662 0.323- 8 1.48
17 0.605 0.685 0.528- 8 1.49
18 0.272 0.838 0.453- 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)
0.471044660 0.227824710 0.493244100
0.589345190 0.457877430 0.412678210
0.313773190 0.348011740 0.679469030
0.377299960 0.568535260 0.538330170
0.330008840 0.220419820 0.576622330
0.611974080 0.299504020 0.450011420
0.300604300 0.512068630 0.671933800
0.512560940 0.597898710 0.449882860
0.331003180 0.097419260 0.659218810
0.218321030 0.221442030 0.478078770
0.663477580 0.231100140 0.328767390
0.708069770 0.290704580 0.563411570
0.157265460 0.549863560 0.661846470
0.363319310 0.567924680 0.794400330
0.314762610 0.897421330 0.469191120
0.470403680 0.662315480 0.323466700
0.604893050 0.684573620 0.527676280
0.271959450 0.837612880 0.452828410
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)
0.47104466 0.22782471 0.49324410
0.58934519 0.45787743 0.41267821
0.31377319 0.34801174 0.67946903
0.37729996 0.56853526 0.53833017
0.33000884 0.22041982 0.57662233
0.61197408 0.29950402 0.45001142
0.30060430 0.51206863 0.67193380
0.51256094 0.59789871 0.44988286
0.33100318 0.09741926 0.65921881
0.21832103 0.22144203 0.47807877
0.66347758 0.23110014 0.32876739
0.70806977 0.29070458 0.56341157
0.15726546 0.54986356 0.66184647
0.36331931 0.56792468 0.79440033
0.31476261 0.89742133 0.46919112
0.47040368 0.66231548 0.32346670
0.60489305 0.68457362 0.52767628
0.27195945 0.83761288 0.45282841
position of ions in cartesian coordinates (Angst):
4.71044660 2.27824710 4.93244100
5.89345190 4.57877430 4.12678210
3.13773190 3.48011740 6.79469030
3.77299960 5.68535260 5.38330170
3.30008840 2.20419820 5.76622330
6.11974080 2.99504020 4.50011420
3.00604300 5.12068630 6.71933800
5.12560940 5.97898710 4.49882860
3.31003180 0.97419260 6.59218810
2.18321030 2.21442030 4.78078770
6.63477580 2.31100140 3.28767390
7.08069770 2.90704580 5.63411570
1.57265460 5.49863560 6.61846470
3.63319310 5.67924680 7.94400330
3.14762610 8.97421330 4.69191120
4.70403680 6.62315480 3.23466700
6.04893050 6.84573620 5.27676280
2.71959450 8.37612880 4.52828410
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4054 (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) : 0.3743675E+03 (-0.1428366E+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 = 1074.55749472
-Hartree energ DENC = -2865.24881938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09491725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00846535
eigenvalues EBANDS = -267.76937366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.36750227 eV
energy without entropy = 374.35903693 energy(sigma->0) = 374.36468049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3707759E+03 (-0.3585329E+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 = 1074.55749472
-Hartree energ DENC = -2865.24881938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09491725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00168834
eigenvalues EBANDS = -638.53852253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.59157639 eV
energy without entropy = 3.58988805 energy(sigma->0) = 3.59101361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002681E+03 (-0.9996401E+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 = 1074.55749472
-Hartree energ DENC = -2865.24881938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09491725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01441815
eigenvalues EBANDS = -738.81933024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67650151 eV
energy without entropy = -96.69091965 energy(sigma->0) = -96.68130756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4595185E+01 (-0.4582934E+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 = 1074.55749472
-Hartree energ DENC = -2865.24881938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09491725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01792588
eigenvalues EBANDS = -743.41802256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27168609 eV
energy without entropy = -101.28961197 energy(sigma->0) = -101.27766139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9024864E-01 (-0.9019384E-01)
number of electron 50.0000105 magnetization
augmentation part 2.7035531 magnetization
Broyden mixing:
rms(total) = 0.22764E+01 rms(broyden)= 0.22756E+01
rms(prec ) = 0.27793E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -2865.24881938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09491725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01758133
eigenvalues EBANDS = -743.50792665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36193474 eV
energy without entropy = -101.37951607 energy(sigma->0) = -101.36779518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8697242E+01 (-0.3092486E+01)
number of electron 50.0000091 magnetization
augmentation part 2.1359050 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11912E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
1.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -2967.36208706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94550115
PAW double counting = 3165.50713316 -3103.90713454
entropy T*S EENTRO = 0.02039436
eigenvalues EBANDS = -638.06114535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66469236 eV
energy without entropy = -92.68508672 energy(sigma->0) = -92.67149048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8741534E+00 (-0.1727635E+00)
number of electron 50.0000090 magnetization
augmentation part 2.0493503 magnetization
Broyden mixing:
rms(total) = 0.47968E+00 rms(broyden)= 0.47962E+00
rms(prec ) = 0.58308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
1.1159 1.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -2994.04764059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14764180
PAW double counting = 4897.30560209 -4835.83806243
entropy T*S EENTRO = 0.01721718
eigenvalues EBANDS = -612.56794297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79053901 eV
energy without entropy = -91.80775619 energy(sigma->0) = -91.79627807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3756756E+00 (-0.5448811E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0680567 magnetization
Broyden mixing:
rms(total) = 0.16164E+00 rms(broyden)= 0.16163E+00
rms(prec ) = 0.22008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1924 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3009.67632824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45553392
PAW double counting = 5675.07585227 -5613.62174269
entropy T*S EENTRO = 0.01497101
eigenvalues EBANDS = -597.85579556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41486337 eV
energy without entropy = -91.42983438 energy(sigma->0) = -91.41985370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7996849E-01 (-0.1309825E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0706323 magnetization
Broyden mixing:
rms(total) = 0.41996E-01 rms(broyden)= 0.41975E-01
rms(prec ) = 0.84346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
2.4328 1.1000 1.1000 1.6703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3025.28182667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45274337
PAW double counting = 5974.98103774 -5913.58004517
entropy T*S EENTRO = 0.01484360
eigenvalues EBANDS = -583.11429368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33489488 eV
energy without entropy = -91.34973848 energy(sigma->0) = -91.33984275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8057532E-02 (-0.4421510E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0599710 magnetization
Broyden mixing:
rms(total) = 0.30114E-01 rms(broyden)= 0.30102E-01
rms(prec ) = 0.52521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
2.5011 2.5011 0.9530 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3035.11001611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84244498
PAW double counting = 5989.81684620 -5928.43138953
entropy T*S EENTRO = 0.01528170
eigenvalues EBANDS = -573.65265051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32683735 eV
energy without entropy = -91.34211905 energy(sigma->0) = -91.33193125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4740210E-02 (-0.1305641E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0671874 magnetization
Broyden mixing:
rms(total) = 0.14335E-01 rms(broyden)= 0.14327E-01
rms(prec ) = 0.29242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
2.8171 1.9577 1.9577 0.9487 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3036.32256508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74813882
PAW double counting = 5907.63176806 -5846.19896515
entropy T*S EENTRO = 0.01523772
eigenvalues EBANDS = -572.39783785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33157756 eV
energy without entropy = -91.34681528 energy(sigma->0) = -91.33665680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2991419E-02 (-0.2759504E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0672584 magnetization
Broyden mixing:
rms(total) = 0.10223E-01 rms(broyden)= 0.10222E-01
rms(prec ) = 0.18464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7814
3.5954 2.4740 2.1449 1.1587 1.1587 0.9545 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3039.27462210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85239746
PAW double counting = 5929.36599601 -5867.93196358
entropy T*S EENTRO = 0.01523644
eigenvalues EBANDS = -569.55425913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33456898 eV
energy without entropy = -91.34980542 energy(sigma->0) = -91.33964779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3413619E-02 (-0.1567200E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0649427 magnetization
Broyden mixing:
rms(total) = 0.44988E-02 rms(broyden)= 0.44955E-02
rms(prec ) = 0.88984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
3.9472 2.3352 2.3352 1.4922 0.9463 1.1218 1.1836 1.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3040.92009194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87015470
PAW double counting = 5928.24323732 -5866.80980905
entropy T*S EENTRO = 0.01529643
eigenvalues EBANDS = -567.92941597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33798260 eV
energy without entropy = -91.35327902 energy(sigma->0) = -91.34308140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.3692114E-02 (-0.1017587E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0657908 magnetization
Broyden mixing:
rms(total) = 0.42670E-02 rms(broyden)= 0.42645E-02
rms(prec ) = 0.64191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8823
5.3047 2.6283 2.3212 1.5690 1.1040 1.1040 0.9119 0.9987 0.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3041.33036434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86236224
PAW double counting = 5930.14321564 -5868.70917096
entropy T*S EENTRO = 0.01532305
eigenvalues EBANDS = -567.51568625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34167471 eV
energy without entropy = -91.35699776 energy(sigma->0) = -91.34678239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7527820E-03 (-0.2269099E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0648456 magnetization
Broyden mixing:
rms(total) = 0.33260E-02 rms(broyden)= 0.33252E-02
rms(prec ) = 0.48632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8549
5.7274 2.7172 2.1590 1.9177 1.1396 1.1396 0.9439 0.9439 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3041.57437476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87141653
PAW double counting = 5933.69947618 -5872.26809580
entropy T*S EENTRO = 0.01532780
eigenvalues EBANDS = -567.27882337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34242749 eV
energy without entropy = -91.35775529 energy(sigma->0) = -91.34753676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.8630266E-03 (-0.2070338E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0650732 magnetization
Broyden mixing:
rms(total) = 0.12068E-02 rms(broyden)= 0.12043E-02
rms(prec ) = 0.23707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9736
6.7318 3.1130 2.5277 1.9553 1.1636 1.1636 1.1657 0.9615 0.9615 0.9831
0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3041.52369117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86442856
PAW double counting = 5930.28452417 -5868.85159828
entropy T*S EENTRO = 0.01530961
eigenvalues EBANDS = -567.32490933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34329052 eV
energy without entropy = -91.35860013 energy(sigma->0) = -91.34839372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8674462E-03 (-0.8838894E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0652518 magnetization
Broyden mixing:
rms(total) = 0.12880E-02 rms(broyden)= 0.12878E-02
rms(prec ) = 0.17440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9830
6.9920 3.4075 2.5357 2.0931 1.7377 1.1514 1.1514 0.9527 0.9527 0.9106
0.9557 0.9557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3041.51213344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86252663
PAW double counting = 5930.45784514 -5869.02456531
entropy T*S EENTRO = 0.01530325
eigenvalues EBANDS = -567.33578015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34415796 eV
energy without entropy = -91.35946121 energy(sigma->0) = -91.34925905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2767441E-03 (-0.2813759E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0654015 magnetization
Broyden mixing:
rms(total) = 0.98423E-03 rms(broyden)= 0.98405E-03
rms(prec ) = 0.12608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0733
7.3340 4.2113 2.5881 2.5881 1.7903 1.0009 1.0009 1.1790 1.1790 1.1099
1.1099 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3041.45654868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85947320
PAW double counting = 5928.72100113 -5867.28702981
entropy T*S EENTRO = 0.01530557
eigenvalues EBANDS = -567.38928204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34443471 eV
energy without entropy = -91.35974028 energy(sigma->0) = -91.34953656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1246342E-03 (-0.2953128E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0651494 magnetization
Broyden mixing:
rms(total) = 0.45589E-03 rms(broyden)= 0.45498E-03
rms(prec ) = 0.60150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0360
7.5688 4.4519 2.6522 2.4890 1.8310 1.0080 1.0080 1.1827 1.1827 1.2890
1.1199 0.9291 0.9291 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3041.46756961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86032826
PAW double counting = 5929.46715048 -5868.03383817
entropy T*S EENTRO = 0.01531173
eigenvalues EBANDS = -567.37858794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34455934 eV
energy without entropy = -91.35987107 energy(sigma->0) = -91.34966325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1895533E-04 (-0.3824759E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0651450 magnetization
Broyden mixing:
rms(total) = 0.35495E-03 rms(broyden)= 0.35492E-03
rms(prec ) = 0.45290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0111
7.7477 4.5966 2.6513 2.5829 1.8992 1.0476 1.0476 1.4438 1.1467 1.1467
1.0463 1.0463 0.9358 0.9358 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3041.47288913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86075794
PAW double counting = 5929.73392915 -5868.30058548
entropy T*S EENTRO = 0.01530906
eigenvalues EBANDS = -567.37374576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34457830 eV
energy without entropy = -91.35988736 energy(sigma->0) = -91.34968132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1344179E-04 (-0.2803064E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0651454 magnetization
Broyden mixing:
rms(total) = 0.12650E-03 rms(broyden)= 0.12621E-03
rms(prec ) = 0.17046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0236
7.9055 4.7726 2.8893 2.5083 1.7529 1.7529 1.0435 1.0435 1.3432 1.3432
1.1740 1.1740 0.9440 0.9440 0.8935 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3041.47373258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86091079
PAW double counting = 5929.77325455 -5868.33993210
entropy T*S EENTRO = 0.01530814
eigenvalues EBANDS = -567.37304646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34459174 eV
energy without entropy = -91.35989987 energy(sigma->0) = -91.34969445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.8187949E-05 (-0.1138723E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0651454 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55749472
-Hartree energ DENC = -3041.47215960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86080012
PAW double counting = 5929.66278028 -5868.22949075
entropy T*S EENTRO = 0.01530807
eigenvalues EBANDS = -567.37448397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34459993 eV
energy without entropy = -91.35990800 energy(sigma->0) = -91.34970262
--------------------------------------------------------------------------------------------------------
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 -79.7308 2 -79.7112 3 -79.7009 4 -79.7725 5 -93.1424
6 -93.1447 7 -93.1635 8 -93.1477 9 -39.7105 10 -39.6589
11 -39.6783 12 -39.6367 13 -39.7030 14 -39.7114 15 -40.4383
16 -39.6852 17 -39.6858 18 -40.4406
E-fermi : -5.7147 XC(G=0): -2.6018 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3424 2.00000
2 -23.8127 2.00000
3 -23.8040 2.00000
4 -23.2598 2.00000
5 -14.3223 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.773 20.582 0.040 0.025 0.000 -0.050 -0.031 -0.000
-0.031 0.040 -10.248 0.011 -0.038 12.660 -0.015 0.051
-0.020 0.025 0.011 -10.255 0.062 -0.015 12.669 -0.082
-0.000 0.000 -0.038 0.062 -10.363 0.051 -0.082 12.813
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0.025 -0.031 -0.015 12.669 -0.082 0.020 -15.570 0.111
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total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.109 0.067 -0.000 0.044 0.027 -0.000
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0.109 0.101 2.255 -0.028 0.076 0.271 -0.017 0.052
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-0.000 -0.000 0.052 -0.084 0.429 0.015 -0.024 0.082
------------------------ 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 235.20816 1165.28371 -325.93642 -19.48552 -44.15506 -731.42682
Hartree 907.80927 1629.31250 504.34750 -23.79498 -33.61339 -475.35962
E(xc) -204.54177 -204.07737 -204.93005 0.10798 -0.00091 -0.61028
Local -1718.86242 -3353.53666 -769.46824 47.36068 77.74344 1183.42900
n-local 14.59300 14.32775 15.38137 -0.71539 0.08737 0.81573
augment 7.58091 7.03570 7.99115 -0.02330 0.00755 0.76811
Kinetic 747.76980 731.79217 762.26269 -3.57623 -0.08043 22.35567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9099974 -2.3291327 -2.8189289 -0.1267719 -0.0114403 -0.0282167
in kB -4.6623319 -3.7316837 -4.5164240 -0.2031111 -0.0183294 -0.0452082
external PRESSURE = -4.3034799 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.177E+03 0.632E+02 0.294E+02 -.190E+03 -.712E+02 0.656E-01 0.127E+02 0.801E+01 0.266E-04 -.345E-03 0.102E-04
-.158E+03 -.517E+02 0.140E+03 0.169E+03 0.549E+02 -.155E+03 -.105E+02 -.331E+01 0.148E+02 0.756E-04 0.129E-03 -.216E-03
0.945E+02 0.642E+02 -.195E+03 -.949E+02 -.713E+02 0.216E+03 0.408E+00 0.715E+01 -.213E+02 -.106E-03 -.253E-04 0.386E-03
0.892E+02 -.147E+03 0.245E+02 -.101E+03 0.152E+03 -.337E+02 0.116E+02 -.550E+01 0.916E+01 -.344E-04 0.230E-03 0.977E-04
0.113E+03 0.142E+03 -.702E+01 -.116E+03 -.144E+03 0.681E+01 0.256E+01 0.235E+01 0.194E+00 -.808E-04 0.551E-04 0.265E-03
-.163E+03 0.894E+02 0.370E+02 0.166E+03 -.909E+02 -.369E+02 -.321E+01 0.152E+01 -.114E+00 0.245E-04 0.128E-03 -.679E-04
0.102E+03 -.984E+02 -.132E+03 -.103E+03 0.100E+03 0.134E+03 0.149E+01 -.181E+01 -.230E+01 0.106E-03 -.815E-04 0.396E-04
-.646E+02 -.159E+03 0.650E+02 0.659E+02 0.162E+03 -.660E+02 -.125E+01 -.315E+01 0.998E+00 -.989E-04 -.481E-04 0.365E-04
0.934E+01 0.425E+02 -.282E+02 -.933E+01 -.452E+02 0.300E+02 -.252E-01 0.267E+01 -.181E+01 -.101E-04 -.474E-04 0.363E-04
0.443E+02 0.149E+02 0.292E+02 -.467E+02 -.149E+02 -.313E+02 0.237E+01 -.164E-01 0.210E+01 -.178E-04 -.912E-05 0.126E-04
-.283E+02 0.267E+02 0.397E+02 0.294E+02 -.282E+02 -.423E+02 -.112E+01 0.148E+01 0.263E+01 0.761E-05 -.286E-04 -.542E-04
-.438E+02 0.121E+02 -.295E+02 0.458E+02 -.123E+02 0.319E+02 -.204E+01 0.186E+00 -.240E+01 0.246E-04 0.120E-04 0.429E-04
0.496E+02 -.191E+02 -.982E+01 -.527E+02 0.200E+02 0.958E+01 0.309E+01 -.812E+00 0.210E+00 -.126E-05 0.208E-06 0.497E-04
-.808E+01 -.244E+02 -.484E+02 0.946E+01 0.256E+02 0.511E+02 -.134E+01 -.120E+01 -.264E+01 0.117E-04 0.242E-04 0.346E-04
-.205E+01 -.168E+02 0.205E+01 0.484E+01 0.207E+02 -.987E+00 -.284E+01 -.397E+01 -.108E+01 0.392E-04 -.913E-05 0.252E-04
0.547E+01 -.300E+02 0.450E+02 -.641E+01 0.314E+02 -.479E+02 0.926E+00 -.141E+01 0.277E+01 0.962E-05 0.334E-04 -.305E-04
-.351E+02 -.371E+02 -.168E+02 0.371E+02 0.389E+02 0.185E+02 -.198E+01 -.186E+01 -.166E+01 -.395E-04 0.227E-04 0.103E-04
0.244E+02 0.588E+01 0.121E+02 -.273E+02 -.980E+01 -.132E+02 0.286E+01 0.399E+01 0.109E+01 0.637E-04 0.185E-04 0.304E-04
-----------------------------------------------------------------------------------------------
-.103E+01 -.902E+01 -.867E+01 0.142E-13 -.162E-12 0.195E-13 0.106E+01 0.904E+01 0.867E+01 -.173E-06 0.588E-04 0.709E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71045 2.27825 4.93244 -0.002432 -0.027891 -0.018027
5.89345 4.57877 4.12678 0.004655 -0.052175 -0.005891
3.13773 3.48012 6.79469 0.019299 0.046960 -0.022563
3.77300 5.68535 5.38330 -0.023455 0.054103 -0.010074
3.30009 2.20420 5.76622 -0.002270 -0.000544 -0.012201
6.11974 2.99504 4.50011 0.046011 0.002780 -0.012475
3.00604 5.12069 6.71934 -0.005955 -0.015146 0.034442
5.12561 5.97899 4.49883 -0.035062 0.011899 0.018549
3.31003 0.97419 6.59219 -0.016380 -0.051734 0.031153
2.18321 2.21442 4.78079 -0.000320 -0.021035 -0.000341
6.63478 2.31100 3.28767 -0.014571 -0.006588 -0.003465
7.08070 2.90705 5.63412 0.007932 -0.016477 0.021466
1.57265 5.49864 6.61846 -0.014349 0.006743 -0.033551
3.63319 5.67925 7.94400 0.030619 0.005954 0.038021
3.14763 8.97421 4.69191 -0.052427 -0.051401 -0.018668
4.70404 6.62315 3.23467 -0.017931 0.025034 -0.069686
6.04893 6.84574 5.27676 0.036387 0.020677 0.049654
2.71959 8.37613 4.52828 0.040250 0.068841 0.013658
-----------------------------------------------------------------------------------
total drift: 0.025740 0.021472 0.000192
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3445999272 eV
energy without entropy= -91.3599079980 energy(sigma->0) = -91.34970262
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.220
2 1.235 2.977 0.005 4.217
3 1.239 2.966 0.005 4.211
4 1.234 2.980 0.005 4.218
5 0.673 0.957 0.307 1.937
6 0.671 0.956 0.309 1.936
7 0.673 0.958 0.306 1.937
8 0.673 0.958 0.309 1.940
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.318
User time (sec): 158.482
System time (sec): 0.836
Elapsed time (sec): 159.621
Maximum memory used (kb): 895072.
Average memory used (kb): N/A
Minor page faults: 130022
Major page faults: 0
Voluntary context switches: 4987