./iterations/neb0_image08_iter219_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 06:43:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.226 0.493- 5 1.64 6 1.64
2 0.593 0.457 0.417- 6 1.64 8 1.65
3 0.313 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.570 0.535- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.613 0.297 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 17 1.49 16 1.49 4 1.64 2 1.65
9 0.332 0.097 0.661- 5 1.48
10 0.219 0.217 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.710 0.285 0.564- 6 1.49
13 0.157 0.553 0.659- 7 1.49
14 0.366 0.568 0.792- 7 1.49
15 0.312 0.908 0.474- 18 0.76
16 0.472 0.655 0.318- 8 1.49
17 0.601 0.686 0.527- 8 1.49
18 0.270 0.845 0.461- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471869820 0.225693790 0.493196790
0.592669950 0.456856570 0.416953920
0.313116990 0.348843200 0.676805520
0.375048740 0.569879160 0.534566360
0.330630160 0.218934060 0.576572320
0.613485560 0.297364190 0.451170840
0.300396000 0.513190610 0.669614660
0.511874110 0.596601580 0.448754830
0.331610890 0.096923820 0.661096920
0.219182260 0.216754840 0.477956280
0.663281710 0.230170770 0.328287300
0.710072350 0.285348390 0.564497680
0.157348140 0.552630570 0.659477200
0.365654580 0.568432510 0.791646070
0.311523050 0.908029710 0.473954840
0.471583180 0.654977460 0.317938750
0.600609350 0.686402890 0.527461150
0.270129430 0.845483740 0.461106300
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)
0.47186982 0.22569379 0.49319679
0.59266995 0.45685657 0.41695392
0.31311699 0.34884320 0.67680552
0.37504874 0.56987916 0.53456636
0.33063016 0.21893406 0.57657232
0.61348556 0.29736419 0.45117084
0.30039600 0.51319061 0.66961466
0.51187411 0.59660158 0.44875483
0.33161089 0.09692382 0.66109692
0.21918226 0.21675484 0.47795628
0.66328171 0.23017077 0.32828730
0.71007235 0.28534839 0.56449768
0.15734814 0.55263057 0.65947720
0.36565458 0.56843251 0.79164607
0.31152305 0.90802971 0.47395484
0.47158318 0.65497746 0.31793875
0.60060935 0.68640289 0.52746115
0.27012943 0.84548374 0.46110630
position of ions in cartesian coordinates (Angst):
4.71869820 2.25693790 4.93196790
5.92669950 4.56856570 4.16953920
3.13116990 3.48843200 6.76805520
3.75048740 5.69879160 5.34566360
3.30630160 2.18934060 5.76572320
6.13485560 2.97364190 4.51170840
3.00396000 5.13190610 6.69614660
5.11874110 5.96601580 4.48754830
3.31610890 0.96923820 6.61096920
2.19182260 2.16754840 4.77956280
6.63281710 2.30170770 3.28287300
7.10072350 2.85348390 5.64497680
1.57348140 5.52630570 6.59477200
3.65654580 5.68432510 7.91646070
3.11523050 9.08029710 4.73954840
4.71583180 6.54977460 3.17938750
6.00609350 6.86402890 5.27461150
2.70129430 8.45483740 4.61106300
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4061 (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) : 0.3735316E+03 (-0.1427852E+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 = 1066.85564977
-Hartree energ DENC = -2858.72722300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03591897
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00689553
eigenvalues EBANDS = -267.36445438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.53160487 eV
energy without entropy = 373.52470934 energy(sigma->0) = 373.52930636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3708905E+03 (-0.3592052E+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 = 1066.85564977
-Hartree energ DENC = -2858.72722300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03591897
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00669726
eigenvalues EBANDS = -638.25479433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.64106664 eV
energy without entropy = 2.63436939 energy(sigma->0) = 2.63883423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9927854E+02 (-0.9897605E+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 = 1066.85564977
-Hartree energ DENC = -2858.72722300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03591897
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01415945
eigenvalues EBANDS = -737.54079436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63747119 eV
energy without entropy = -96.65163063 energy(sigma->0) = -96.64219100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4577195E+01 (-0.4565045E+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 = 1066.85564977
-Hartree energ DENC = -2858.72722300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03591897
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01714869
eigenvalues EBANDS = -742.12097847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21466605 eV
energy without entropy = -101.23181474 energy(sigma->0) = -101.22038228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9035932E-01 (-0.9031019E-01)
number of electron 49.9999905 magnetization
augmentation part 2.7015238 magnetization
Broyden mixing:
rms(total) = 0.22665E+01 rms(broyden)= 0.22656E+01
rms(prec ) = 0.27696E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -2858.72722300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03591897
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01684222
eigenvalues EBANDS = -742.21103132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30502538 eV
energy without entropy = -101.32186760 energy(sigma->0) = -101.31063945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8661758E+01 (-0.3097985E+01)
number of electron 49.9999922 magnetization
augmentation part 2.1323649 magnetization
Broyden mixing:
rms(total) = 0.11855E+01 rms(broyden)= 0.11852E+01
rms(prec ) = 0.13173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
1.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -2960.59819887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87190342
PAW double counting = 3153.16061523 -3091.55205210
entropy T*S EENTRO = 0.01887002
eigenvalues EBANDS = -637.03520560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64326694 eV
energy without entropy = -92.66213696 energy(sigma->0) = -92.64955694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8561646E+00 (-0.1724005E+00)
number of electron 49.9999924 magnetization
augmentation part 2.0467013 magnetization
Broyden mixing:
rms(total) = 0.47922E+00 rms(broyden)= 0.47915E+00
rms(prec ) = 0.58241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1171 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -2986.85161990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04464517
PAW double counting = 4859.24380834 -4797.75929600
entropy T*S EENTRO = 0.01616141
eigenvalues EBANDS = -611.97160234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78710235 eV
energy without entropy = -91.80326376 energy(sigma->0) = -91.79248949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3733503E+00 (-0.5446888E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0657247 magnetization
Broyden mixing:
rms(total) = 0.16121E+00 rms(broyden)= 0.16120E+00
rms(prec ) = 0.21962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1913 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3002.34539008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34624460
PAW double counting = 5629.41264502 -5567.93933825
entropy T*S EENTRO = 0.01425460
eigenvalues EBANDS = -597.39296890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41375205 eV
energy without entropy = -91.42800664 energy(sigma->0) = -91.41850358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7975981E-01 (-0.1301155E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0676985 magnetization
Broyden mixing:
rms(total) = 0.41768E-01 rms(broyden)= 0.41747E-01
rms(prec ) = 0.83880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5760
2.4402 1.0965 1.0965 1.6709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3017.94410285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34529305
PAW double counting = 5925.93742424 -5864.51754183
entropy T*S EENTRO = 0.01411109
eigenvalues EBANDS = -582.65997690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33399223 eV
energy without entropy = -91.34810333 energy(sigma->0) = -91.33869593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7860759E-02 (-0.4350176E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0573921 magnetization
Broyden mixing:
rms(total) = 0.29710E-01 rms(broyden)= 0.29699E-01
rms(prec ) = 0.52035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
2.4933 2.4933 0.9523 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3027.69912032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73270581
PAW double counting = 5940.18630117 -5878.78088177
entropy T*S EENTRO = 0.01443236
eigenvalues EBANDS = -573.27036968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32613148 eV
energy without entropy = -91.34056383 energy(sigma->0) = -91.33094226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4834113E-02 (-0.1261655E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0646006 magnetization
Broyden mixing:
rms(total) = 0.14180E-01 rms(broyden)= 0.14172E-01
rms(prec ) = 0.29064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
2.8385 1.9761 1.9761 0.9427 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3028.88033561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63790154
PAW double counting = 5858.77603404 -5797.32381858
entropy T*S EENTRO = 0.01442569
eigenvalues EBANDS = -572.04597363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33096559 eV
energy without entropy = -91.34539128 energy(sigma->0) = -91.33577415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2987213E-02 (-0.2618587E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0649198 magnetization
Broyden mixing:
rms(total) = 0.10955E-01 rms(broyden)= 0.10955E-01
rms(prec ) = 0.18851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7976
3.6506 2.4937 2.1555 1.1605 1.1605 0.9417 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3031.80647314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73719568
PAW double counting = 5877.92288021 -5816.46832909
entropy T*S EENTRO = 0.01441954
eigenvalues EBANDS = -569.22444696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33395280 eV
energy without entropy = -91.34837234 energy(sigma->0) = -91.33875931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3656989E-02 (-0.2172688E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0615397 magnetization
Broyden mixing:
rms(total) = 0.48395E-02 rms(broyden)= 0.48341E-02
rms(prec ) = 0.88737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8382
4.2470 2.4914 2.2315 1.4206 0.9607 1.0549 1.1499 1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3033.62726309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76639445
PAW double counting = 5883.31525460 -5821.86433939
entropy T*S EENTRO = 0.01447974
eigenvalues EBANDS = -567.43293706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33760979 eV
energy without entropy = -91.35208953 energy(sigma->0) = -91.34243637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3104684E-02 (-0.6598310E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0627233 magnetization
Broyden mixing:
rms(total) = 0.25094E-02 rms(broyden)= 0.25073E-02
rms(prec ) = 0.47645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
5.7285 2.7267 2.3149 1.7247 1.0882 1.0882 1.0309 1.0309 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3033.89114118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75444254
PAW double counting = 5881.73333602 -5820.28011211
entropy T*S EENTRO = 0.01451936
eigenvalues EBANDS = -567.16256008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34071447 eV
energy without entropy = -91.35523384 energy(sigma->0) = -91.34555426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1335515E-02 (-0.1440580E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0622412 magnetization
Broyden mixing:
rms(total) = 0.22754E-02 rms(broyden)= 0.22750E-02
rms(prec ) = 0.35918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
5.9220 2.7315 2.1646 1.9294 1.1304 1.1304 0.9378 0.9378 1.0901 1.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3034.10905820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75923887
PAW double counting = 5884.33494636 -5822.88404396
entropy T*S EENTRO = 0.01452028
eigenvalues EBANDS = -566.94845430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34204999 eV
energy without entropy = -91.35657027 energy(sigma->0) = -91.34689008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1025049E-02 (-0.1641987E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0626392 magnetization
Broyden mixing:
rms(total) = 0.12098E-02 rms(broyden)= 0.12082E-02
rms(prec ) = 0.20799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0089
6.7987 3.2184 2.5549 2.0218 1.2695 1.1623 1.1623 0.9278 0.9278 1.0275
1.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3034.02545365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75124295
PAW double counting = 5880.28576515 -5818.83302866
entropy T*S EENTRO = 0.01449402
eigenvalues EBANDS = -567.02689581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34307504 eV
energy without entropy = -91.35756905 energy(sigma->0) = -91.34790638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.5019037E-03 (-0.4330844E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0626862 magnetization
Broyden mixing:
rms(total) = 0.12631E-02 rms(broyden)= 0.12630E-02
rms(prec ) = 0.16776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0465
7.1371 3.6239 2.5976 2.1632 1.8381 1.0585 1.0585 1.1424 1.1424 0.9007
0.9477 0.9477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3034.03628543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75094741
PAW double counting = 5880.92993980 -5819.47740451
entropy T*S EENTRO = 0.01449935
eigenvalues EBANDS = -567.01607452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34357694 eV
energy without entropy = -91.35807629 energy(sigma->0) = -91.34841006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2112168E-03 (-0.3857164E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0626378 magnetization
Broyden mixing:
rms(total) = 0.63530E-03 rms(broyden)= 0.63463E-03
rms(prec ) = 0.81954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0814
7.3907 4.1662 2.5712 2.5712 1.8118 1.0636 1.0636 1.1611 1.1611 1.2172
0.9590 0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3034.01043042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75005848
PAW double counting = 5880.30477161 -5818.85206837
entropy T*S EENTRO = 0.01451309
eigenvalues EBANDS = -567.04143351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34378816 eV
energy without entropy = -91.35830125 energy(sigma->0) = -91.34862586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8483634E-04 (-0.1002482E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0625250 magnetization
Broyden mixing:
rms(total) = 0.25428E-03 rms(broyden)= 0.25410E-03
rms(prec ) = 0.34474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0736
7.7244 4.4889 2.6452 2.5590 1.7402 1.7402 1.0506 1.0506 1.1552 1.1552
0.9618 0.9618 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3034.01106483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75034856
PAW double counting = 5880.68795700 -5819.23554278
entropy T*S EENTRO = 0.01451065
eigenvalues EBANDS = -567.04088256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34387299 eV
energy without entropy = -91.35838364 energy(sigma->0) = -91.34870988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2077177E-04 (-0.3654560E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0624482 magnetization
Broyden mixing:
rms(total) = 0.21351E-03 rms(broyden)= 0.21339E-03
rms(prec ) = 0.27986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0520
7.8130 4.6938 2.7033 2.5590 1.9112 1.6397 1.0564 1.0564 1.1571 1.1571
1.1098 1.1098 0.9231 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3034.02171768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75099261
PAW double counting = 5881.06629480 -5819.61399996
entropy T*S EENTRO = 0.01450938
eigenvalues EBANDS = -567.03077389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34389377 eV
energy without entropy = -91.35840315 energy(sigma->0) = -91.34873023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1287367E-04 (-0.1652069E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0624569 magnetization
Broyden mixing:
rms(total) = 0.10152E-03 rms(broyden)= 0.10148E-03
rms(prec ) = 0.13847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1020
7.9664 5.0630 3.1400 2.6753 2.3026 1.6593 1.5822 1.0616 1.0616 1.1722
1.1722 1.1014 0.9304 0.9304 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3034.01677063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75081741
PAW double counting = 5880.86998046 -5819.41759699
entropy T*S EENTRO = 0.01450753
eigenvalues EBANDS = -567.03564538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34390664 eV
energy without entropy = -91.35841417 energy(sigma->0) = -91.34874248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3887485E-05 (-0.1035941E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0624569 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.85564977
-Hartree energ DENC = -3034.01393133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75064708
PAW double counting = 5880.72093556 -5819.26848267
entropy T*S EENTRO = 0.01450757
eigenvalues EBANDS = -567.03838769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34391053 eV
energy without entropy = -91.35841809 energy(sigma->0) = -91.34874638
--------------------------------------------------------------------------------------------------------
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 -79.7293 2 -79.6965 3 -79.7088 4 -79.7884 5 -93.1582
6 -93.1580 7 -93.1991 8 -93.1482 9 -39.7054 10 -39.6590
11 -39.6667 12 -39.6223 13 -39.7235 14 -39.7290 15 -40.3932
16 -39.6384 17 -39.6763 18 -40.3909
E-fermi : -5.6986 XC(G=0): -2.6049 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3283 2.00000
2 -23.8199 2.00000
3 -23.7779 2.00000
4 -23.2560 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
13.688 -16.773 -0.031 -0.020 -0.000 0.040 0.026 0.000
-16.773 20.582 0.040 0.026 0.000 -0.050 -0.033 -0.000
-0.031 0.040 -10.249 0.011 -0.038 12.660 -0.014 0.050
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-0.000 0.000 -0.038 0.061 -10.363 0.050 -0.081 12.814
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total augmentation occupancy for first ion, spin component: 1
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0.110 0.102 2.252 -0.027 0.074 0.270 -0.016 0.051
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-0.000 -0.000 0.051 -0.083 0.428 0.015 -0.023 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 254.20261 1171.83734 -359.18635 -25.00953 -45.68110 -720.65238
Hartree 921.34434 1634.82554 477.84818 -26.26835 -34.11936 -467.75327
E(xc) -204.40832 -203.91173 -204.81743 0.09723 -0.00657 -0.60252
Local -1750.91681 -3365.11484 -710.57833 54.88426 79.36434 1164.95479
n-local 14.63764 13.93931 15.48532 -0.65743 0.18817 0.83513
augment 7.55199 7.03792 8.00638 -0.00206 0.00826 0.77386
Kinetic 746.97926 730.57994 762.36967 -3.00955 0.04841 22.15946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0762449 -3.2734646 -3.3394973 0.0345689 -0.1978658 -0.2849231
in kB -4.9286898 -5.2446709 -5.3504669 0.0553856 -0.3170161 -0.4564973
external PRESSURE = -5.1746092 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.175E+03 0.634E+02 0.295E+02 -.188E+03 -.718E+02 0.564E-01 0.129E+02 0.835E+01 0.928E-04 0.333E-05 0.105E-03
-.163E+03 -.529E+02 0.130E+03 0.175E+03 0.568E+02 -.143E+03 -.116E+02 -.389E+01 0.133E+02 0.175E-03 0.165E-03 -.231E-03
0.963E+02 0.616E+02 -.192E+03 -.970E+02 -.684E+02 0.212E+03 0.720E+00 0.681E+01 -.207E+02 -.163E-03 0.512E-04 0.160E-03
0.935E+02 -.146E+03 0.306E+02 -.106E+03 0.152E+03 -.402E+02 0.127E+02 -.612E+01 0.967E+01 0.127E-03 0.165E-03 0.185E-03
0.111E+03 0.140E+03 -.962E+01 -.114E+03 -.143E+03 0.927E+01 0.263E+01 0.255E+01 0.386E+00 -.430E-03 -.238E-04 0.347E-03
-.162E+03 0.892E+02 0.368E+02 0.165E+03 -.908E+02 -.368E+02 -.315E+01 0.163E+01 0.571E-01 0.397E-03 0.439E-03 -.186E-03
0.100E+03 -.978E+02 -.132E+03 -.102E+03 0.997E+02 0.135E+03 0.147E+01 -.196E+01 -.214E+01 -.850E-04 -.879E-04 0.319E-03
-.649E+02 -.157E+03 0.687E+02 0.658E+02 0.160E+03 -.696E+02 -.789E+00 -.318E+01 0.629E+00 0.324E-03 -.894E-04 -.208E-03
0.917E+01 0.417E+02 -.290E+02 -.914E+01 -.444E+02 0.308E+02 -.201E-01 0.264E+01 -.183E+01 -.259E-04 -.187E-04 0.263E-04
0.440E+02 0.154E+02 0.290E+02 -.464E+02 -.154E+02 -.311E+02 0.237E+01 0.559E-01 0.210E+01 -.165E-04 -.396E-05 0.308E-04
-.279E+02 0.263E+02 0.401E+02 0.289E+02 -.277E+02 -.428E+02 -.107E+01 0.145E+01 0.265E+01 0.143E-04 0.139E-04 -.223E-04
-.433E+02 0.128E+02 -.293E+02 0.453E+02 -.130E+02 0.316E+02 -.203E+01 0.251E+00 -.237E+01 0.166E-04 0.260E-04 0.160E-05
0.494E+02 -.194E+02 -.987E+01 -.525E+02 0.202E+02 0.967E+01 0.307E+01 -.851E+00 0.226E+00 0.279E-04 -.129E-04 0.437E-04
-.873E+01 -.242E+02 -.483E+02 0.101E+02 0.253E+02 0.508E+02 -.139E+01 -.117E+01 -.260E+01 -.744E-05 0.264E-05 0.147E-04
-.143E+01 -.150E+02 0.294E+01 0.392E+01 0.187E+02 -.217E+01 -.267E+01 -.402E+01 -.826E+00 0.376E-05 -.348E-04 0.807E-05
0.524E+01 -.285E+02 0.461E+02 -.607E+01 0.298E+02 -.489E+02 0.870E+00 -.124E+01 0.281E+01 0.328E-04 0.321E-05 -.104E-04
-.342E+02 -.376E+02 -.168E+02 0.361E+02 0.396E+02 0.185E+02 -.189E+01 -.191E+01 -.168E+01 -.301E-04 -.113E-04 -.208E-04
0.236E+02 0.746E+01 0.104E+02 -.261E+02 -.112E+02 -.112E+02 0.268E+01 0.404E+01 0.831E+00 0.540E-04 0.389E-04 0.199E-04
-----------------------------------------------------------------------------------------------
-.192E+01 -.795E+01 -.884E+01 -.888E-13 -.249E-13 0.391E-13 0.192E+01 0.795E+01 0.884E+01 0.508E-03 0.626E-03 0.582E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71870 2.25694 4.93197 0.002985 0.022930 0.013603
5.92670 4.56857 4.16954 -0.087580 -0.029188 0.091556
3.13117 3.48843 6.76806 0.020175 0.051875 -0.065433
3.75049 5.69879 5.34566 -0.149954 -0.065598 0.104152
3.30630 2.18934 5.76572 0.007438 0.048379 0.038506
6.13486 2.97364 4.51171 0.031928 0.012305 0.011486
3.00396 5.13191 6.69615 0.011548 -0.065097 -0.005975
5.11874 5.96602 4.48755 0.151748 -0.002289 -0.213181
3.31611 0.96924 6.61097 0.005218 0.010119 0.030690
2.19182 2.16755 4.77956 -0.008019 -0.001731 -0.015350
6.63282 2.30171 3.28287 -0.003971 0.020440 0.028862
7.10072 2.85348 5.64498 -0.045996 -0.007112 -0.047782
1.57348 5.52631 6.59477 0.010691 -0.024537 0.025215
3.65655 5.68433 7.91646 -0.021406 -0.017376 -0.033771
3.11523 9.08030 4.73955 -0.177153 -0.266157 -0.059177
4.71583 6.54977 3.17939 0.034067 0.026180 0.068014
6.00609 6.86403 5.27461 0.044394 0.022113 -0.017732
2.70129 8.45484 4.61106 0.173887 0.264743 0.046318
-----------------------------------------------------------------------------------
total drift: -0.003977 -0.000172 -0.001436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3439105278 eV
energy without entropy= -91.3584180934 energy(sigma->0) = -91.34874638
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.218
2 1.235 2.974 0.005 4.214
3 1.238 2.965 0.005 4.208
4 1.235 2.979 0.005 4.219
5 0.672 0.954 0.305 1.931
6 0.670 0.952 0.306 1.929
7 0.673 0.954 0.303 1.929
8 0.672 0.956 0.309 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
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): 158.311
User time (sec): 157.395
System time (sec): 0.916
Elapsed time (sec): 158.451
Maximum memory used (kb): 889552.
Average memory used (kb): N/A
Minor page faults: 156530
Major page faults: 0
Voluntary context switches: 3572