iterations/neb0_image07_iter68_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 2024.09.29 23:39:05
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 0.220 0.485- 6 1.64 5 1.65
2 0.551 0.463 0.403- 8 1.63 6 1.63
3 0.331 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.588 0.550- 7 1.64 8 1.65
5 0.332 0.225 0.574- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.599 0.313 0.444- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.298 0.516 0.680- 13 1.48 14 1.48 3 1.64 4 1.64
8 0.502 0.610 0.455- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.103 0.659- 5 1.48
10 0.217 0.233 0.481- 5 1.49
11 0.662 0.255 0.323- 6 1.48
12 0.692 0.326 0.559- 6 1.48
13 0.152 0.539 0.671- 7 1.48
14 0.355 0.571 0.806- 7 1.48
15 0.349 0.815 0.421- 18 0.74
16 0.482 0.684 0.329- 8 1.48
17 0.603 0.680 0.540- 8 1.49
18 0.319 0.776 0.476- 15 0.74
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)
0.470561640 0.219934480 0.485277940
0.550776490 0.463353650 0.403483080
0.330660120 0.354982870 0.675064090
0.368215750 0.588010790 0.550048650
0.332292050 0.224713660 0.574401620
0.599159070 0.312617010 0.443561210
0.298436110 0.515805820 0.680000410
0.501638440 0.610125260 0.455258560
0.326877400 0.103243210 0.659199770
0.216880760 0.233281140 0.481043180
0.662185960 0.255160460 0.322716200
0.692032310 0.326181440 0.558526600
0.152180890 0.538580930 0.671413350
0.354863910 0.570960630 0.805539000
0.349253190 0.815381040 0.420995490
0.481867060 0.684413630 0.328663500
0.603102320 0.679776910 0.539667150
0.319102670 0.775995050 0.476198150
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)
0.47056164 0.21993448 0.48527794
0.55077649 0.46335365 0.40348308
0.33066012 0.35498287 0.67506409
0.36821575 0.58801079 0.55004865
0.33229205 0.22471366 0.57440162
0.59915907 0.31261701 0.44356121
0.29843611 0.51580582 0.68000041
0.50163844 0.61012526 0.45525856
0.32687740 0.10324321 0.65919977
0.21688076 0.23328114 0.48104318
0.66218596 0.25516046 0.32271620
0.69203231 0.32618144 0.55852660
0.15218089 0.53858093 0.67141335
0.35486391 0.57096063 0.80553900
0.34925319 0.81538104 0.42099549
0.48186706 0.68441363 0.32866350
0.60310232 0.67977691 0.53966715
0.31910267 0.77599505 0.47619815
position of ions in cartesian coordinates (Angst):
4.70561640 2.19934480 4.85277940
5.50776490 4.63353650 4.03483080
3.30660120 3.54982870 6.75064090
3.68215750 5.88010790 5.50048650
3.32292050 2.24713660 5.74401620
5.99159070 3.12617010 4.43561210
2.98436110 5.15805820 6.80000410
5.01638440 6.10125260 4.55258560
3.26877400 1.03243210 6.59199770
2.16880760 2.33281140 4.81043180
6.62185960 2.55160460 3.22716200
6.92032310 3.26181440 5.58526600
1.52180890 5.38580930 6.71413350
3.54863910 5.70960630 8.05539000
3.49253190 8.15381040 4.20995490
4.81867060 6.84413630 3.28663500
6.03102320 6.79776910 5.39667150
3.19102670 7.75995050 4.76198150
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
Maximum index for augmentation-charges 4065 (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) : 0.3786955E+03 (-0.1428766E+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 = 1132.15551202
-Hartree energ DENC = -2920.49167011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48416863
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00409287
eigenvalues EBANDS = -266.18141814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.69550326 eV
energy without entropy = 378.69141039 energy(sigma->0) = 378.69413897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3742774E+03 (-0.3609578E+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 = 1132.15551202
-Hartree energ DENC = -2920.49167011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48416863
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00559817
eigenvalues EBANDS = -640.46031366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.41811303 eV
energy without entropy = 4.41251487 energy(sigma->0) = 4.41624698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008656E+03 (-0.1005391E+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 = 1132.15551202
-Hartree energ DENC = -2920.49167011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48416863
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01516687
eigenvalues EBANDS = -741.33544923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.44745382 eV
energy without entropy = -96.46262069 energy(sigma->0) = -96.45250944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4478554E+01 (-0.4468065E+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 = 1132.15551202
-Hartree energ DENC = -2920.49167011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48416863
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02008285
eigenvalues EBANDS = -745.81891932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.92600793 eV
energy without entropy = -100.94609079 energy(sigma->0) = -100.93270222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8774445E-01 (-0.8770677E-01)
number of electron 50.0000036 magnetization
augmentation part 2.7014209 magnetization
Broyden mixing:
rms(total) = 0.22838E+01 rms(broyden)= 0.22830E+01
rms(prec ) = 0.27853E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -2920.49167011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48416863
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01968160
eigenvalues EBANDS = -745.90626251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.01375238 eV
energy without entropy = -101.03343398 energy(sigma->0) = -101.02031292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8666634E+01 (-0.3067789E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1366226 magnetization
Broyden mixing:
rms(total) = 0.11971E+01 rms(broyden)= 0.11967E+01
rms(prec ) = 0.13305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
1.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3022.81548296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.27079515
PAW double counting = 3174.66190859 -3113.06295840
entropy T*S EENTRO = 0.02027094
eigenvalues EBANDS = -640.21231459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.34711805 eV
energy without entropy = -92.36738899 energy(sigma->0) = -92.35387503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8909599E+00 (-0.1677666E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0483291 magnetization
Broyden mixing:
rms(total) = 0.48301E+00 rms(broyden)= 0.48294E+00
rms(prec ) = 0.58813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
1.1100 1.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3050.23703008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.47130140
PAW double counting = 4929.55802846 -4868.09702643
entropy T*S EENTRO = 0.01711764
eigenvalues EBANDS = -613.95921242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45615820 eV
energy without entropy = -91.47327584 energy(sigma->0) = -91.46186408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3866839E+00 (-0.5668083E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0675830 magnetization
Broyden mixing:
rms(total) = 0.16263E+00 rms(broyden)= 0.16261E+00
rms(prec ) = 0.22319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.1833 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3066.33296558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77432900
PAW double counting = 5713.92189341 -5652.47461792
entropy T*S EENTRO = 0.01494931
eigenvalues EBANDS = -598.76372568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06947425 eV
energy without entropy = -91.08442356 energy(sigma->0) = -91.07445736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8502086E-01 (-0.1331953E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0699162 magnetization
Broyden mixing:
rms(total) = 0.42973E-01 rms(broyden)= 0.42952E-01
rms(prec ) = 0.87616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5947
2.4674 1.0978 1.0978 1.7159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3082.32692941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76672235
PAW double counting = 6016.06620426 -5954.67381649
entropy T*S EENTRO = 0.01469120
eigenvalues EBANDS = -583.62198852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98445339 eV
energy without entropy = -90.99914459 energy(sigma->0) = -90.98935045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1001922E-01 (-0.4946601E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0590365 magnetization
Broyden mixing:
rms(total) = 0.31527E-01 rms(broyden)= 0.31514E-01
rms(prec ) = 0.54434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
2.4672 2.4672 0.9372 1.1481 1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3092.94301617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18210908
PAW double counting = 6032.87905434 -5971.50231655
entropy T*S EENTRO = 0.01491680
eigenvalues EBANDS = -573.39584490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97443417 eV
energy without entropy = -90.98935096 energy(sigma->0) = -90.97940643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4507575E-02 (-0.1322280E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0662072 magnetization
Broyden mixing:
rms(total) = 0.14459E-01 rms(broyden)= 0.14451E-01
rms(prec ) = 0.30349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
2.7830 2.1930 1.6679 0.9335 1.1495 1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3093.93423355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07408369
PAW double counting = 5944.43790472 -5883.01303231
entropy T*S EENTRO = 0.01478909
eigenvalues EBANDS = -572.34911659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97894174 eV
energy without entropy = -90.99373083 energy(sigma->0) = -90.98387144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3051545E-02 (-0.3630963E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0682078 magnetization
Broyden mixing:
rms(total) = 0.14849E-01 rms(broyden)= 0.14848E-01
rms(prec ) = 0.23063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7431
3.4009 2.6590 1.8325 1.0163 1.0163 1.1384 1.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3096.74058341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15736009
PAW double counting = 5958.72711350 -5897.29560739
entropy T*S EENTRO = 0.01473896
eigenvalues EBANDS = -569.63567825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98199329 eV
energy without entropy = -90.99673225 energy(sigma->0) = -90.98690627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3912231E-02 (-0.3061951E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0635932 magnetization
Broyden mixing:
rms(total) = 0.58396E-02 rms(broyden)= 0.58319E-02
rms(prec ) = 0.10248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
4.1699 2.5077 2.2501 1.1155 1.1155 0.9817 1.0496 1.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3098.61245361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18969508
PAW double counting = 5966.13478731 -5904.70878503
entropy T*S EENTRO = 0.01481523
eigenvalues EBANDS = -567.79462771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98590552 eV
energy without entropy = -91.00072075 energy(sigma->0) = -90.99084393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2355936E-02 (-0.5352396E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0630964 magnetization
Broyden mixing:
rms(total) = 0.56883E-02 rms(broyden)= 0.56876E-02
rms(prec ) = 0.82000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
5.5208 2.6734 2.4120 1.5428 0.9221 1.1023 1.1023 1.0381 1.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3099.34347642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20935463
PAW double counting = 5975.58182539 -5914.15652484
entropy T*S EENTRO = 0.01482494
eigenvalues EBANDS = -567.08492838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98826145 eV
energy without entropy = -91.00308640 energy(sigma->0) = -90.99320310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2876961E-02 (-0.3762702E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0635512 magnetization
Broyden mixing:
rms(total) = 0.33649E-02 rms(broyden)= 0.33643E-02
rms(prec ) = 0.47256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9586
6.2417 2.7444 2.3896 2.0283 0.9437 0.9437 1.0895 1.0895 1.0576 1.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3099.56141159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20513967
PAW double counting = 5971.25082470 -5909.82646655
entropy T*S EENTRO = 0.01483757
eigenvalues EBANDS = -566.86472543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99113842 eV
energy without entropy = -91.00597599 energy(sigma->0) = -90.99608427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1112034E-02 (-0.3602831E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0652464 magnetization
Broyden mixing:
rms(total) = 0.27213E-02 rms(broyden)= 0.27192E-02
rms(prec ) = 0.35835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0313
6.7588 3.2437 2.6192 1.9749 1.4525 1.0867 1.0867 1.1405 1.1405 0.9202
0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3099.33261071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18672290
PAW double counting = 5963.61350430 -5902.18568069
entropy T*S EENTRO = 0.01482600
eigenvalues EBANDS = -567.07967546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99225045 eV
energy without entropy = -91.00707645 energy(sigma->0) = -90.99719245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.5871422E-03 (-0.9126266E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0647686 magnetization
Broyden mixing:
rms(total) = 0.12042E-02 rms(broyden)= 0.12036E-02
rms(prec ) = 0.15340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0520
7.1922 3.6814 2.6377 2.3086 1.7559 1.0689 1.0689 1.0895 1.0895 0.9078
0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3099.38897796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19013854
PAW double counting = 5967.61981584 -5906.19325652
entropy T*S EENTRO = 0.01482700
eigenvalues EBANDS = -567.02604771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99283759 eV
energy without entropy = -91.00766459 energy(sigma->0) = -90.99777993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1923616E-03 (-0.2483350E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0646178 magnetization
Broyden mixing:
rms(total) = 0.65687E-03 rms(broyden)= 0.65674E-03
rms(prec ) = 0.84258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0308
7.4119 3.9687 2.6079 2.3615 1.7728 1.0936 1.0936 1.1087 1.1087 1.0399
1.0399 0.8963 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3099.35141661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18835278
PAW double counting = 5967.91002447 -5906.48342634
entropy T*S EENTRO = 0.01483020
eigenvalues EBANDS = -567.06205767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99302995 eV
energy without entropy = -91.00786015 energy(sigma->0) = -90.99797335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5440922E-04 (-0.6820632E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0644801 magnetization
Broyden mixing:
rms(total) = 0.19305E-03 rms(broyden)= 0.19263E-03
rms(prec ) = 0.31307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0670
7.6834 4.4569 2.6108 2.6108 1.7516 1.7516 1.1036 1.1036 1.1346 1.1346
0.9040 0.9040 0.8943 0.8943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3099.35689224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18894527
PAW double counting = 5968.24550817 -5906.81916018
entropy T*S EENTRO = 0.01483609
eigenvalues EBANDS = -567.05698469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99308436 eV
energy without entropy = -91.00792045 energy(sigma->0) = -90.99802972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4868924E-04 (-0.6045282E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0644444 magnetization
Broyden mixing:
rms(total) = 0.25552E-03 rms(broyden)= 0.25544E-03
rms(prec ) = 0.32531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0601
7.8388 4.7771 2.7944 2.6516 1.8610 1.8610 1.0873 1.0873 1.0655 1.0655
1.0836 1.0836 0.9308 0.9308 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3099.35437031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18899862
PAW double counting = 5968.42303880 -5906.99677777
entropy T*S EENTRO = 0.01483740
eigenvalues EBANDS = -567.05952302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99313305 eV
energy without entropy = -91.00797045 energy(sigma->0) = -90.99807885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1174670E-04 (-0.1450082E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0644324 magnetization
Broyden mixing:
rms(total) = 0.19578E-03 rms(broyden)= 0.19577E-03
rms(prec ) = 0.24012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0755
7.9335 4.9593 2.8047 2.8047 2.0777 2.0777 1.1492 1.1492 1.2512 1.2512
1.0894 1.0894 0.9149 0.9149 0.8706 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3099.35562825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18910538
PAW double counting = 5968.51450206 -5907.08825520
entropy T*S EENTRO = 0.01483452
eigenvalues EBANDS = -567.05836653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99314480 eV
energy without entropy = -91.00797932 energy(sigma->0) = -90.99808964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.5475736E-05 (-0.1901291E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0644324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.15551202
-Hartree energ DENC = -3099.35720839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18915945
PAW double counting = 5968.47224465 -5907.04598341
entropy T*S EENTRO = 0.01483117
eigenvalues EBANDS = -567.05685695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99315027 eV
energy without entropy = -91.00798144 energy(sigma->0) = -90.99809400
--------------------------------------------------------------------------------------------------------
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 -79.6948 2 -79.6312 3 -79.7380 4 -79.7245 5 -93.1397
6 -93.0533 7 -93.1754 8 -93.1242 9 -39.6903 10 -39.6719
11 -39.7019 12 -39.6507 13 -39.7512 14 -39.7666 15 -40.3912
16 -39.6574 17 -39.6325 18 -40.5148
E-fermi : -5.7275 XC(G=0): -2.5706 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3603 2.00000
2 -23.8147 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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-16.761 20.567 0.059 0.029 -0.004 -0.074 -0.036 0.005
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-0.022 0.029 0.011 -10.253 0.061 -0.014 12.666 -0.081
0.003 -0.004 -0.038 0.061 -10.345 0.051 -0.081 12.788
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0.028 -0.036 -0.014 12.666 -0.081 0.019 -15.565 0.109
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 52.80990 1272.80276 -193.45932 -64.70700 -46.83878 -730.82862
Hartree 774.17970 1714.72473 610.44885 -52.34926 -35.71440 -475.39300
E(xc) -204.95485 -204.28067 -205.13691 -0.09109 -0.11639 -0.64341
Local -1407.11815 -3546.60480 -1003.95003 117.51825 79.75006 1182.18015
n-local 14.45533 14.46033 15.98238 0.46908 0.69018 0.23983
augment 7.69112 6.97511 7.77858 -0.05786 -0.03013 0.78650
Kinetic 753.77180 734.93257 757.82374 -2.25848 1.73789 23.94544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6320910 0.5430862 -2.9796470 -1.4763687 -0.5215704 0.2868964
in kB -2.6148992 0.8701204 -4.7739229 -2.3654045 -0.8356483 0.4596589
external PRESSURE = -2.1729005 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.199E+03 0.692E+02 0.377E+02 -.218E+03 -.784E+02 -.146E+01 0.187E+02 0.928E+01 -.668E-04 -.309E-03 -.162E-03
-.114E+03 -.415E+02 0.171E+03 0.114E+03 0.423E+02 -.190E+03 0.140E+00 -.875E+00 0.190E+02 -.140E-03 0.242E-03 -.170E-03
0.667E+02 0.695E+02 -.193E+03 -.607E+02 -.759E+02 0.212E+03 -.600E+01 0.629E+01 -.184E+02 -.267E-03 0.342E-03 -.531E-03
0.927E+02 -.150E+03 -.119E+00 -.104E+03 0.159E+03 -.661E+01 0.116E+02 -.902E+01 0.662E+01 0.700E-04 -.377E-04 0.287E-04
0.120E+03 0.141E+03 -.115E+02 -.122E+03 -.143E+03 0.113E+02 0.283E+01 0.211E+01 0.206E+00 0.175E-03 -.573E-03 -.609E-03
-.174E+03 0.771E+02 0.396E+02 0.177E+03 -.769E+02 -.395E+02 -.300E+01 -.136E+00 -.153E+00 -.328E-03 0.117E-03 -.894E-04
0.109E+03 -.842E+02 -.142E+03 -.111E+03 0.854E+02 0.144E+03 0.182E+01 -.124E+01 -.231E+01 0.989E-04 0.963E-03 -.445E-03
-.793E+02 -.157E+03 0.562E+02 0.826E+02 0.159E+03 -.576E+02 -.313E+01 -.194E+01 0.156E+01 -.441E-03 -.329E-03 0.205E-03
0.118E+02 0.422E+02 -.281E+02 -.119E+02 -.449E+02 0.300E+02 0.116E+00 0.264E+01 -.185E+01 -.939E-05 -.691E-04 -.205E-04
0.464E+02 0.141E+02 0.275E+02 -.489E+02 -.140E+02 -.295E+02 0.246E+01 -.174E+00 0.200E+01 -.301E-05 -.211E-04 -.186E-04
-.324E+02 0.231E+02 0.398E+02 0.338E+02 -.245E+02 -.425E+02 -.138E+01 0.123E+01 0.268E+01 0.438E-05 -.229E-04 -.410E-04
-.463E+02 0.601E+01 -.299E+02 0.484E+02 -.584E+01 0.324E+02 -.198E+01 -.320E+00 -.246E+01 0.219E-04 0.516E-05 0.224E-04
0.518E+02 -.142E+02 -.113E+02 -.551E+02 0.147E+02 0.111E+02 0.317E+01 -.491E+00 0.184E+00 0.170E-04 0.183E-04 0.101E-04
-.592E+01 -.229E+02 -.494E+02 0.720E+01 0.241E+02 0.522E+02 -.122E+01 -.120E+01 -.273E+01 -.341E-05 0.433E-04 -.210E-05
0.363E+01 -.310E+02 0.274E+02 -.164E+01 0.343E+02 -.315E+02 -.206E+01 -.277E+01 0.389E+01 0.113E-04 -.269E-05 0.432E-04
-.251E+01 -.315E+02 0.446E+02 0.196E+01 0.331E+02 -.473E+02 0.366E+00 -.160E+01 0.280E+01 -.406E-05 0.361E-05 0.864E-05
-.400E+02 -.329E+02 -.193E+02 0.422E+02 0.343E+02 0.210E+02 -.212E+01 -.149E+01 -.177E+01 -.532E-04 -.471E-05 -.536E-05
0.264E+02 -.200E+02 -.483E+01 -.290E+02 0.175E+02 0.891E+01 0.220E+01 0.279E+01 -.389E+01 0.416E-04 -.217E-04 0.288E-04
-----------------------------------------------------------------------------------------------
-.235E+01 -.125E+02 -.146E+02 0.249E-13 -.462E-13 0.338E-13 0.235E+01 0.125E+02 0.146E+02 -.876E-03 0.345E-03 -.175E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70562 2.19934 4.85278 -0.086616 -0.102514 0.092025
5.50776 4.63354 4.03483 0.169337 -0.044713 -0.114240
3.30660 3.54983 6.75064 0.005982 -0.133135 0.116067
3.68216 5.88011 5.50049 0.014426 -0.000520 -0.101967
3.32292 2.24714 5.74402 -0.003728 -0.058782 0.008772
5.99159 3.12617 4.43561 0.088704 0.048274 -0.028202
2.98436 5.15806 6.80000 0.084145 0.017585 -0.183709
5.01638 6.10125 4.55259 0.149538 -0.034268 0.083316
3.26877 1.03243 6.59200 0.009589 -0.045907 0.003873
2.16881 2.33281 4.81043 -0.041170 -0.014226 -0.033949
6.62186 2.55160 3.22716 0.053027 -0.160872 0.000586
6.92032 3.26181 5.58527 0.123647 -0.151544 0.097965
1.52181 5.38581 6.71413 -0.082137 0.021843 -0.021080
3.54864 5.70961 8.05539 0.052715 -0.010325 0.060044
3.49253 8.15381 4.20995 -0.074798 0.533215 -0.230876
4.81867 6.84414 3.28663 -0.181645 -0.026636 0.065855
6.03102 6.79777 5.39667 0.050969 -0.082366 -0.016348
3.19103 7.75995 4.76198 -0.331986 0.244893 0.201869
-----------------------------------------------------------------------------------
total drift: -0.003376 0.016501 -0.012256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9931502742 eV
energy without entropy= -91.0079814403 energy(sigma->0) = -90.99809400
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.237 2.984 0.005 4.226
3 1.237 2.973 0.005 4.215
4 1.234 2.980 0.005 4.219
5 0.673 0.957 0.304 1.935
6 0.674 0.969 0.314 1.957
7 0.673 0.961 0.309 1.943
8 0.674 0.957 0.308 1.938
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.161 0.001 0.000 0.163
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.159 0.002 0.000 0.160
--------------------------------------------------
tot 9.18 15.76 1.26 26.20
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 156.953
User time (sec): 156.149
System time (sec): 0.804
Elapsed time (sec): 157.054
Maximum memory used (kb): 885612.
Average memory used (kb): N/A
Minor page faults: 142397
Major page faults: 0
Voluntary context switches: 2569