iterations/neb0_image09_iter27_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 21:43:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.495- 5 1.64 6 1.64
2 0.558 0.451 0.401- 6 1.64 8 1.64
3 0.329 0.356 0.674- 5 1.64 7 1.64
4 0.369 0.586 0.537- 8 1.63 7 1.66
5 0.336 0.217 0.587- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.603 0.299 0.444- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.296 0.517 0.669- 14 1.48 13 1.48 3 1.64 4 1.66
8 0.507 0.599 0.451- 17 1.49 16 1.50 4 1.63 2 1.64
9 0.342 0.105 0.684- 5 1.49
10 0.218 0.208 0.497- 5 1.49
11 0.659 0.229 0.326- 6 1.49
12 0.703 0.307 0.555- 6 1.49
13 0.149 0.534 0.661- 7 1.48
14 0.346 0.573 0.797- 7 1.48
15 0.323 0.880 0.414- 18 0.73
16 0.486 0.675 0.323- 8 1.50
17 0.610 0.666 0.535- 8 1.49
18 0.307 0.855 0.480- 15 0.73
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)
0.471532120 0.214661660 0.494850190
0.558463730 0.450967700 0.401190950
0.328512900 0.356252520 0.674364390
0.368684230 0.586022870 0.536732300
0.336171650 0.217327600 0.587135220
0.602920880 0.299057040 0.444477570
0.295519430 0.517123250 0.669375090
0.506577290 0.598998270 0.450699030
0.342198940 0.104692810 0.683937770
0.217968630 0.207813490 0.496791010
0.658566300 0.228622230 0.326129560
0.702857940 0.307455870 0.554739130
0.148546620 0.534404110 0.661477680
0.346243840 0.573128720 0.796727810
0.322622910 0.880350680 0.413731840
0.486152760 0.674795070 0.323187240
0.609624990 0.665614940 0.535055510
0.306920990 0.855229130 0.480455700
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)
0.47153212 0.21466166 0.49485019
0.55846373 0.45096770 0.40119095
0.32851290 0.35625252 0.67436439
0.36868423 0.58602287 0.53673230
0.33617165 0.21732760 0.58713522
0.60292088 0.29905704 0.44447757
0.29551943 0.51712325 0.66937509
0.50657729 0.59899827 0.45069903
0.34219894 0.10469281 0.68393777
0.21796863 0.20781349 0.49679101
0.65856630 0.22862223 0.32612956
0.70285794 0.30745587 0.55473913
0.14854662 0.53440411 0.66147768
0.34624384 0.57312872 0.79672781
0.32262291 0.88035068 0.41373184
0.48615276 0.67479507 0.32318724
0.60962499 0.66561494 0.53505551
0.30692099 0.85522913 0.48045570
position of ions in cartesian coordinates (Angst):
4.71532120 2.14661660 4.94850190
5.58463730 4.50967700 4.01190950
3.28512900 3.56252520 6.74364390
3.68684230 5.86022870 5.36732300
3.36171650 2.17327600 5.87135220
6.02920880 2.99057040 4.44477570
2.95519430 5.17123250 6.69375090
5.06577290 5.98998270 4.50699030
3.42198940 1.04692810 6.83937770
2.17968630 2.07813490 4.96791010
6.58566300 2.28622230 3.26129560
7.02857940 3.07455870 5.54739130
1.48546620 5.34404110 6.61477680
3.46243840 5.73128720 7.96727810
3.22622910 8.80350680 4.13731840
4.86152760 6.74795070 3.23187240
6.09624990 6.65614940 5.35055510
3.06920990 8.55229130 4.80455700
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
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) : 0.3748628E+03 (-0.1428587E+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 = 1081.49578770
-Hartree energ DENC = -2872.11781734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10535096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01698321
eigenvalues EBANDS = -267.36235419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.86276833 eV
energy without entropy = 374.84578512 energy(sigma->0) = 374.85710726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3728355E+03 (-0.3603111E+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 = 1081.49578770
-Hartree energ DENC = -2872.11781734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10535096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00428401
eigenvalues EBANDS = -640.18514446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.02727886 eV
energy without entropy = 2.02299484 energy(sigma->0) = 2.02585085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9893164E+02 (-0.9860852E+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 = 1081.49578770
-Hartree energ DENC = -2872.11781734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10535096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01435447
eigenvalues EBANDS = -739.12685770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.90436392 eV
energy without entropy = -96.91871839 energy(sigma->0) = -96.90914874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4355560E+01 (-0.4346000E+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 = 1081.49578770
-Hartree energ DENC = -2872.11781734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10535096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01815375
eigenvalues EBANDS = -743.48621737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25992432 eV
energy without entropy = -101.27807807 energy(sigma->0) = -101.26597557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8412465E-01 (-0.8408535E-01)
number of electron 49.9999942 magnetization
augmentation part 2.7031187 magnetization
Broyden mixing:
rms(total) = 0.22768E+01 rms(broyden)= 0.22759E+01
rms(prec ) = 0.27807E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -2872.11781734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10535096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01782535
eigenvalues EBANDS = -743.57001363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34404897 eV
energy without entropy = -101.36187432 energy(sigma->0) = -101.34999075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8704381E+01 (-0.3089661E+01)
number of electron 49.9999948 magnetization
augmentation part 2.1343334 magnetization
Broyden mixing:
rms(total) = 0.11959E+01 rms(broyden)= 0.11955E+01
rms(prec ) = 0.13290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -2974.20951972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95480087
PAW double counting = 3161.05887672 -3099.45354951
entropy T*S EENTRO = 0.01610080
eigenvalues EBANDS = -638.13731602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63966796 eV
energy without entropy = -92.65576876 energy(sigma->0) = -92.64503490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8870527E+00 (-0.1712392E+00)
number of electron 49.9999948 magnetization
augmentation part 2.0484386 magnetization
Broyden mixing:
rms(total) = 0.47890E+00 rms(broyden)= 0.47884E+00
rms(prec ) = 0.58309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.1071 1.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3000.72845982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15112634
PAW double counting = 4888.95691993 -4827.47871254
entropy T*S EENTRO = 0.01438726
eigenvalues EBANDS = -612.79881533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75261525 eV
energy without entropy = -91.76700252 energy(sigma->0) = -91.75741101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774173E+00 (-0.5354455E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0664694 magnetization
Broyden mixing:
rms(total) = 0.16474E+00 rms(broyden)= 0.16473E+00
rms(prec ) = 0.22389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.1994 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3016.49301556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46096944
PAW double counting = 5654.95373756 -5593.49052779
entropy T*S EENTRO = 0.01346817
eigenvalues EBANDS = -597.95076872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37519800 eV
energy without entropy = -91.38866617 energy(sigma->0) = -91.37968739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8285953E-01 (-0.1337574E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0691463 magnetization
Broyden mixing:
rms(total) = 0.42813E-01 rms(broyden)= 0.42791E-01
rms(prec ) = 0.86079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
2.4243 1.0962 1.0962 1.7031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3032.31565573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46799999
PAW double counting = 5960.83064153 -5899.41965575
entropy T*S EENTRO = 0.01342098
eigenvalues EBANDS = -583.00002837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29233847 eV
energy without entropy = -91.30575945 energy(sigma->0) = -91.29681213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8672560E-02 (-0.4393683E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0587093 magnetization
Broyden mixing:
rms(total) = 0.29796E-01 rms(broyden)= 0.29784E-01
rms(prec ) = 0.53140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6437
2.4765 2.4765 0.9465 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3042.17399656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84932673
PAW double counting = 5970.51441702 -5909.11852833
entropy T*S EENTRO = 0.01362752
eigenvalues EBANDS = -573.49945118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28366591 eV
energy without entropy = -91.29729343 energy(sigma->0) = -91.28820841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4236016E-02 (-0.1224497E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0654400 magnetization
Broyden mixing:
rms(total) = 0.13721E-01 rms(broyden)= 0.13713E-01
rms(prec ) = 0.29520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6425
2.7472 2.1912 1.6628 0.9402 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3043.56370434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76520227
PAW double counting = 5892.67183471 -5831.23017777
entropy T*S EENTRO = 0.01359523
eigenvalues EBANDS = -572.07559090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28790192 eV
energy without entropy = -91.30149716 energy(sigma->0) = -91.29243367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3111732E-02 (-0.2665268E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0664031 magnetization
Broyden mixing:
rms(total) = 0.11917E-01 rms(broyden)= 0.11916E-01
rms(prec ) = 0.20244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7812
3.5830 2.5102 2.0920 1.1619 1.1619 0.9558 1.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3046.35620090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85277758
PAW double counting = 5906.46229147 -5845.01591661
entropy T*S EENTRO = 0.01357793
eigenvalues EBANDS = -569.37848202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29101366 eV
energy without entropy = -91.30459159 energy(sigma->0) = -91.29553963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3923163E-02 (-0.2148678E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0630322 magnetization
Broyden mixing:
rms(total) = 0.44742E-02 rms(broyden)= 0.44686E-02
rms(prec ) = 0.88976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
4.2592 2.5267 2.1641 1.3076 0.9631 1.0405 1.1512 1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3048.30984436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88645372
PAW double counting = 5913.37074737 -5851.92749517
entropy T*S EENTRO = 0.01361629
eigenvalues EBANDS = -567.45935355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29493682 eV
energy without entropy = -91.30855311 energy(sigma->0) = -91.29947558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2963482E-02 (-0.5054911E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0636203 magnetization
Broyden mixing:
rms(total) = 0.26801E-02 rms(broyden)= 0.26788E-02
rms(prec ) = 0.51744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9549
5.6032 2.6780 2.4280 1.5896 0.9203 1.0846 1.0846 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3048.67016229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88001838
PAW double counting = 5913.28604700 -5851.84132680
entropy T*S EENTRO = 0.01363688
eigenvalues EBANDS = -567.09705236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29790030 eV
energy without entropy = -91.31153718 energy(sigma->0) = -91.30244593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1942133E-02 (-0.1865063E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0630961 magnetization
Broyden mixing:
rms(total) = 0.28287E-02 rms(broyden)= 0.28282E-02
rms(prec ) = 0.40802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9375
6.0281 2.7150 2.2371 1.9091 1.1758 1.1758 0.9420 0.9420 1.1250 1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3048.94146947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88521593
PAW double counting = 5916.30781645 -5854.86569975
entropy T*S EENTRO = 0.01363802
eigenvalues EBANDS = -566.83028251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29984243 eV
energy without entropy = -91.31348045 energy(sigma->0) = -91.30438844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1027881E-02 (-0.1704706E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0638840 magnetization
Broyden mixing:
rms(total) = 0.10852E-02 rms(broyden)= 0.10835E-02
rms(prec ) = 0.19432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
6.9300 3.2374 2.4977 2.0583 1.3513 1.1464 1.1464 0.9379 0.9379 1.0411
1.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3048.78273037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87218190
PAW double counting = 5909.85528614 -5848.41060437
entropy T*S EENTRO = 0.01362848
eigenvalues EBANDS = -566.97957099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30087031 eV
energy without entropy = -91.31449879 energy(sigma->0) = -91.30541314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.5150361E-03 (-0.4260639E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0639974 magnetization
Broyden mixing:
rms(total) = 0.12858E-02 rms(broyden)= 0.12856E-02
rms(prec ) = 0.16786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
7.1530 3.4150 2.4711 2.2213 1.6644 1.1548 1.1548 1.1359 1.1359 0.9625
0.9625 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3048.77912153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87143218
PAW double counting = 5910.13659866 -5848.69200235
entropy T*S EENTRO = 0.01363057
eigenvalues EBANDS = -566.98286178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30138535 eV
energy without entropy = -91.31501592 energy(sigma->0) = -91.30592887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2056040E-03 (-0.3797657E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0638226 magnetization
Broyden mixing:
rms(total) = 0.79331E-03 rms(broyden)= 0.79272E-03
rms(prec ) = 0.10390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0378
7.3377 4.0228 2.5890 2.3426 1.8611 1.1409 1.1409 0.9412 0.9412 1.0550
1.0550 1.0322 1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3048.77764578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87199399
PAW double counting = 5910.86669767 -5849.42238171
entropy T*S EENTRO = 0.01363769
eigenvalues EBANDS = -566.98483170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30159095 eV
energy without entropy = -91.31522865 energy(sigma->0) = -91.30613685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7127447E-04 (-0.8676543E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0636885 magnetization
Broyden mixing:
rms(total) = 0.34602E-03 rms(broyden)= 0.34584E-03
rms(prec ) = 0.46832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0102
7.5430 4.3390 2.6373 2.4210 1.8699 1.0456 1.0456 1.1662 1.1662 1.0925
1.0925 0.9483 0.8877 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3048.78752921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87281579
PAW double counting = 5911.27138056 -5849.82723437
entropy T*S EENTRO = 0.01363589
eigenvalues EBANDS = -566.97566978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30166223 eV
energy without entropy = -91.31529812 energy(sigma->0) = -91.30620753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2396151E-04 (-0.6266705E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0636486 magnetization
Broyden mixing:
rms(total) = 0.17553E-03 rms(broyden)= 0.17509E-03
rms(prec ) = 0.26246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0210
7.7449 4.6115 2.6916 2.5756 1.8534 1.4528 1.1669 1.1669 1.1469 1.1469
0.9288 0.9326 0.9326 0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3048.78566970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87276203
PAW double counting = 5911.26901116 -5849.82483320
entropy T*S EENTRO = 0.01363436
eigenvalues EBANDS = -566.97752973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30168619 eV
energy without entropy = -91.31532055 energy(sigma->0) = -91.30623098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.2678186E-04 (-0.2850762E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0636494 magnetization
Broyden mixing:
rms(total) = 0.12564E-03 rms(broyden)= 0.12561E-03
rms(prec ) = 0.16970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0532
7.9504 4.9639 3.0125 2.6409 2.0474 1.9064 1.0339 1.0339 1.1809 1.1809
1.1322 1.1322 0.9246 0.9246 0.8935 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3048.78017579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87256807
PAW double counting = 5911.25630325 -5849.81211162
entropy T*S EENTRO = 0.01363386
eigenvalues EBANDS = -566.98286963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30171297 eV
energy without entropy = -91.31534683 energy(sigma->0) = -91.30625759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5460983E-05 (-0.1032206E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0636494 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49578770
-Hartree energ DENC = -3048.78098381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87261247
PAW double counting = 5911.30320724 -5849.85901187
entropy T*S EENTRO = 0.01363424
eigenvalues EBANDS = -566.98211559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30171843 eV
energy without entropy = -91.31535267 energy(sigma->0) = -91.30626318
--------------------------------------------------------------------------------------------------------
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 -79.6644 2 -79.6604 3 -79.7365 4 -79.8251 5 -93.1152
6 -93.1002 7 -93.2562 8 -93.1219 9 -39.6536 10 -39.6427
11 -39.6756 12 -39.6219 13 -39.7988 14 -39.7866 15 -40.5426
16 -39.5560 17 -39.6385 18 -40.5523
E-fermi : -5.7162 XC(G=0): -2.5967 alpha+bet : -1.5350
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.676 -16.757 -0.041 -0.021 0.002 0.052 0.026 -0.003
-16.757 20.561 0.052 0.026 -0.003 -0.066 -0.033 0.003
-0.041 0.052 -10.241 0.013 -0.036 12.649 -0.017 0.049
-0.021 0.026 0.013 -10.250 0.066 -0.017 12.661 -0.088
0.002 -0.003 -0.036 0.066 -10.337 0.049 -0.088 12.778
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0.026 -0.033 -0.017 12.661 -0.088 0.023 -15.559 0.119
-0.003 0.003 0.049 -0.088 12.778 -0.066 0.119 -15.715
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.145 0.071 -0.009 0.059 0.029 -0.003
0.578 0.141 0.133 0.067 -0.007 0.027 0.013 -0.002
0.145 0.133 2.268 -0.029 0.072 0.279 -0.018 0.050
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-0.003 -0.002 0.050 -0.090 0.410 0.014 -0.025 0.077
------------------------ 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 80.79256 1251.91046 -251.20936 -81.05452 -59.29212 -735.00390
Hartree 787.33724 1702.96068 558.48319 -59.04678 -41.60048 -474.52331
E(xc) -204.71101 -204.10023 -204.76098 -0.05820 -0.11444 -0.62387
Local -1448.40554 -3515.39067 -892.05901 138.83010 97.27615 1184.85776
n-local 15.32307 13.90608 14.72385 0.18962 0.74781 0.13439
augment 7.62590 7.05316 7.89076 0.03766 0.02061 0.81625
Kinetic 752.21045 733.99723 755.96462 0.77987 3.15914 24.52819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2942814 -2.1302394 -3.4338791 -0.3222635 0.1966709 0.1855014
in kB -3.6758456 -3.4130212 -5.5016833 -0.5163233 0.3151017 0.2972062
external PRESSURE = -4.1968501 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.189E+03 0.580E+02 0.357E+02 -.206E+03 -.665E+02 -.792E+00 0.168E+02 0.849E+01 0.688E-04 -.249E-04 0.100E-04
-.117E+03 -.400E+02 0.168E+03 0.118E+03 0.412E+02 -.187E+03 -.984E+00 -.120E+01 0.187E+02 0.257E-03 0.117E-03 -.402E-03
0.715E+02 0.521E+02 -.189E+03 -.665E+02 -.565E+02 0.207E+03 -.494E+01 0.447E+01 -.183E+02 -.130E-03 0.264E-04 0.230E-03
0.993E+02 -.158E+03 0.193E+02 -.113E+03 0.168E+03 -.270E+02 0.133E+02 -.101E+02 0.832E+01 0.216E-04 0.109E-03 0.180E-03
0.114E+03 0.142E+03 -.275E+02 -.116E+03 -.144E+03 0.276E+02 0.223E+01 0.205E+01 -.599E-01 -.465E-04 0.901E-04 0.159E-03
-.171E+03 0.779E+02 0.418E+02 0.174E+03 -.788E+02 -.415E+02 -.312E+01 0.913E+00 -.282E+00 -.476E-06 0.203E-03 -.117E-03
0.110E+03 -.936E+02 -.125E+03 -.112E+03 0.941E+02 0.128E+03 0.253E+01 -.579E+00 -.375E+01 -.285E-04 -.169E-03 0.237E-03
-.821E+02 -.153E+03 0.587E+02 0.844E+02 0.155E+03 -.593E+02 -.185E+01 -.263E+01 0.114E+00 0.238E-03 -.106E-03 -.178E-03
0.759E+01 0.401E+02 -.333E+02 -.746E+01 -.425E+02 0.354E+02 -.138E+00 0.242E+01 -.209E+01 -.259E-04 -.330E-04 0.226E-04
0.459E+02 0.173E+02 0.245E+02 -.484E+02 -.176E+02 -.264E+02 0.249E+01 0.212E+00 0.192E+01 -.249E-04 -.275E-05 0.146E-04
-.299E+02 0.259E+02 0.390E+02 0.311E+02 -.274E+02 -.415E+02 -.120E+01 0.153E+01 0.256E+01 0.184E-04 -.545E-05 -.426E-04
-.461E+02 0.695E+01 -.279E+02 0.482E+02 -.679E+01 0.302E+02 -.211E+01 -.174E+00 -.232E+01 0.278E-04 0.227E-04 0.183E-04
0.513E+02 -.137E+02 -.983E+01 -.546E+02 0.141E+02 0.950E+01 0.320E+01 -.345E+00 0.127E+00 -.130E-04 -.100E-04 0.461E-04
-.407E+01 -.242E+02 -.487E+02 0.531E+01 0.255E+02 0.515E+02 -.108E+01 -.118E+01 -.281E+01 -.193E-05 0.122E-04 0.340E-04
0.521E+01 -.124E+02 0.292E+02 -.392E+01 0.145E+02 -.348E+02 -.114E+01 -.183E+01 0.490E+01 0.313E-04 0.265E-06 0.359E-04
-.155E+01 -.315E+02 0.433E+02 0.998E+00 0.330E+02 -.458E+02 0.380E+00 -.156E+01 0.270E+01 0.378E-04 0.236E-04 -.356E-04
-.397E+02 -.322E+02 -.192E+02 0.420E+02 0.336E+02 0.210E+02 -.218E+01 -.143E+01 -.177E+01 -.384E-05 0.619E-05 -.812E-05
0.160E+02 -.338E+01 -.132E+02 -.173E+02 0.128E+01 0.188E+02 0.117E+01 0.186E+01 -.489E+01 0.413E-04 0.253E-04 -.862E-05
-----------------------------------------------------------------------------------------------
-.579E+01 -.922E+01 -.116E+02 0.462E-13 -.759E-13 0.355E-13 0.578E+01 0.920E+01 0.116E+02 0.467E-03 0.286E-03 0.195E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71532 2.14662 4.94850 0.060451 -0.104815 -0.017571
5.58464 4.50968 4.01191 0.107822 -0.004730 0.037170
3.28513 3.56253 6.74364 0.014553 0.046329 0.030864
3.68684 5.86023 5.36732 -0.673451 -0.146480 0.652590
3.36172 2.17328 5.87135 -0.056790 -0.125556 0.012694
6.02921 2.99057 4.44478 0.005685 -0.028965 0.006400
2.95519 5.17123 6.69375 0.182912 -0.070930 -0.280471
5.06577 5.98998 4.50699 0.438356 0.097227 -0.575609
3.42199 1.04693 6.83938 -0.012431 0.005022 -0.024907
2.17969 2.07813 4.96791 0.007240 -0.007834 0.022724
6.58566 2.28622 3.26130 -0.025147 0.057685 -0.012074
7.02858 3.07456 5.54739 0.003829 -0.014034 0.026304
1.48547 5.34404 6.61478 -0.059009 0.134790 -0.199329
3.46244 5.73129 7.96728 0.155132 0.166229 -0.012398
3.22623 8.80351 4.13732 0.155875 0.309757 -0.697893
4.86153 6.74795 3.23187 -0.169619 -0.031010 0.283248
6.09625 6.65615 5.35056 0.045689 -0.048467 0.056876
3.06921 8.55229 4.80456 -0.181097 -0.234219 0.691380
-----------------------------------------------------------------------------------
total drift: -0.002809 -0.014163 0.004332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3017184329 eV
energy without entropy= -91.3153526701 energy(sigma->0) = -91.30626318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.219
2 1.236 2.975 0.005 4.216
3 1.237 2.975 0.005 4.216
4 1.235 2.972 0.005 4.212
5 0.673 0.959 0.309 1.940
6 0.672 0.959 0.308 1.939
7 0.672 0.951 0.298 1.921
8 0.672 0.959 0.310 1.941
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 0.153
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 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.161 0.001 0.000 0.163
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 157.617
User time (sec): 156.738
System time (sec): 0.880
Elapsed time (sec): 158.086
Maximum memory used (kb): 886828.
Average memory used (kb): N/A
Minor page faults: 169884
Major page faults: 0
Voluntary context switches: 4496