./iterations/neb0_image05_iter107_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 01:28:09
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 0.470 0.228 0.491- 5 1.62 6 1.66
2 0.532 0.482 0.424- 6 1.63 8 1.71
3 0.324 0.357 0.672- 7 1.62 5 1.66
4 0.335 0.596 0.537- 18 0.98 7 1.71 8 2.11
5 0.331 0.223 0.574- 9 1.48 10 1.48 1 1.62 3 1.66
6 0.592 0.333 0.449- 11 1.49 12 1.51 2 1.63 1 1.66
7 0.287 0.514 0.679- 14 1.48 13 1.48 3 1.62 4 1.71
8 0.507 0.651 0.428- 17 1.49 16 1.50 15 1.59 2 1.71 4 2.11
9 0.328 0.103 0.659- 5 1.48
10 0.214 0.227 0.482- 5 1.48
11 0.649 0.279 0.322- 6 1.49
12 0.695 0.328 0.560- 6 1.51
13 0.140 0.537 0.680- 7 1.48
14 0.360 0.576 0.792- 7 1.48
15 0.411 0.778 0.439- 8 1.59
16 0.525 0.676 0.282- 8 1.50
17 0.606 0.698 0.529- 8 1.49
18 0.305 0.689 0.533- 4 0.98
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)
0.470459920 0.227714090 0.491081740
0.532374620 0.481981170 0.424446730
0.324405090 0.356617490 0.672050700
0.334894160 0.595502530 0.536504110
0.330845600 0.223416650 0.573531870
0.591851480 0.332593790 0.449055210
0.286644620 0.513982060 0.678728000
0.507000290 0.650687520 0.428405850
0.328151440 0.102601300 0.658594070
0.213984880 0.227446170 0.482480560
0.648665310 0.278558030 0.322375740
0.694552360 0.327907350 0.559761570
0.139922350 0.536769540 0.680409160
0.359676760 0.576293740 0.791575970
0.411363460 0.777508210 0.438502390
0.524653970 0.675525210 0.281785050
0.605916500 0.698268650 0.528924220
0.304723240 0.689144420 0.532845050
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)
0.47045992 0.22771409 0.49108174
0.53237462 0.48198117 0.42444673
0.32440509 0.35661749 0.67205070
0.33489416 0.59550253 0.53650411
0.33084560 0.22341665 0.57353187
0.59185148 0.33259379 0.44905521
0.28664462 0.51398206 0.67872800
0.50700029 0.65068752 0.42840585
0.32815144 0.10260130 0.65859407
0.21398488 0.22744617 0.48248056
0.64866531 0.27855803 0.32237574
0.69455236 0.32790735 0.55976157
0.13992235 0.53676954 0.68040916
0.35967676 0.57629374 0.79157597
0.41136346 0.77750821 0.43850239
0.52465397 0.67552521 0.28178505
0.60591650 0.69826865 0.52892422
0.30472324 0.68914442 0.53284505
position of ions in cartesian coordinates (Angst):
4.70459920 2.27714090 4.91081740
5.32374620 4.81981170 4.24446730
3.24405090 3.56617490 6.72050700
3.34894160 5.95502530 5.36504110
3.30845600 2.23416650 5.73531870
5.91851480 3.32593790 4.49055210
2.86644620 5.13982060 6.78728000
5.07000290 6.50687520 4.28405850
3.28151440 1.02601300 6.58594070
2.13984880 2.27446170 4.82480560
6.48665310 2.78558030 3.22375740
6.94552360 3.27907350 5.59761570
1.39922350 5.36769540 6.80409160
3.59676760 5.76293740 7.91575970
4.11363460 7.77508210 4.38502390
5.24653970 6.75525210 2.81785050
6.05916500 6.98268650 5.28924220
3.04723240 6.89144420 5.32845050
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4064 (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 : 632
total energy-change (2. order) : 0.3727614E+03 (-0.1430250E+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 = 1128.33149591
-Hartree energ DENC = -2921.57976770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51461853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00612416
eigenvalues EBANDS = -267.22364018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.76140039 eV
energy without entropy = 372.76752455 energy(sigma->0) = 372.76344178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3690782E+03 (-0.3567690E+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 = 1128.33149591
-Hartree energ DENC = -2921.57976770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51461853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00490337
eigenvalues EBANDS = -636.31281952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68324857 eV
energy without entropy = 3.67834520 energy(sigma->0) = 3.68161411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9788126E+02 (-0.9751998E+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 = 1128.33149591
-Hartree energ DENC = -2921.57976770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51461853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01183578
eigenvalues EBANDS = -734.20101151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.19801101 eV
energy without entropy = -94.20984679 energy(sigma->0) = -94.20195627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4606989E+01 (-0.4594989E+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 = 1128.33149591
-Hartree energ DENC = -2921.57976770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51461853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -738.80776257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.80500028 eV
energy without entropy = -98.81659785 energy(sigma->0) = -98.80886613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9816865E-01 (-0.9811410E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6590172 magnetization
Broyden mixing:
rms(total) = 0.21870E+01 rms(broyden)= 0.21860E+01
rms(prec ) = 0.26909E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -2921.57976770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51461853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -738.90593086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.90316893 eV
energy without entropy = -98.91476614 energy(sigma->0) = -98.90703466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8351726E+01 (-0.2868735E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1105799 magnetization
Broyden mixing:
rms(total) = 0.11225E+01 rms(broyden)= 0.11221E+01
rms(prec ) = 0.12636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3020.29356612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01479578
PAW double counting = 3059.18463396 -2997.51310941
entropy T*S EENTRO = 0.01216851
eigenvalues EBANDS = -636.92301297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55144315 eV
energy without entropy = -90.56361166 energy(sigma->0) = -90.55549932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8812159E+00 (-0.1795680E+00)
number of electron 49.9999974 magnetization
augmentation part 2.0250028 magnetization
Broyden mixing:
rms(total) = 0.46901E+00 rms(broyden)= 0.46895E+00
rms(prec ) = 0.57851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.1282 1.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3046.18260404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10048208
PAW double counting = 4606.07938079 -4544.51033899
entropy T*S EENTRO = 0.01172281
eigenvalues EBANDS = -612.13551698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67022723 eV
energy without entropy = -89.68195004 energy(sigma->0) = -89.67413483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3910733E+00 (-0.6258167E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0447786 magnetization
Broyden mixing:
rms(total) = 0.15715E+00 rms(broyden)= 0.15713E+00
rms(prec ) = 0.22106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
2.1515 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3061.12817943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33424932
PAW double counting = 5296.59614789 -5235.02237780
entropy T*S EENTRO = 0.01161799
eigenvalues EBANDS = -598.03725896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27915389 eV
energy without entropy = -89.29077188 energy(sigma->0) = -89.28302655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8268632E-01 (-0.1256911E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0493007 magnetization
Broyden mixing:
rms(total) = 0.44922E-01 rms(broyden)= 0.44900E-01
rms(prec ) = 0.93502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4945
2.3731 1.1468 1.1468 1.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3076.10291459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25648288
PAW double counting = 5543.96392107 -5482.43334733
entropy T*S EENTRO = 0.01162373
eigenvalues EBANDS = -583.85888044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19646757 eV
energy without entropy = -89.20809131 energy(sigma->0) = -89.20034215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1173131E-01 (-0.5038272E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0374520 magnetization
Broyden mixing:
rms(total) = 0.34312E-01 rms(broyden)= 0.34298E-01
rms(prec ) = 0.61805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
2.3215 2.3215 0.9098 1.1356 1.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3085.06308013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63384706
PAW double counting = 5595.67633782 -5534.16377997
entropy T*S EENTRO = 0.01164670
eigenvalues EBANDS = -575.24635485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18473626 eV
energy without entropy = -89.19638296 energy(sigma->0) = -89.18861849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1634115E-02 (-0.1234678E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0434485 magnetization
Broyden mixing:
rms(total) = 0.12659E-01 rms(broyden)= 0.12652E-01
rms(prec ) = 0.34250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
2.6640 2.2743 1.0107 1.0107 1.1364 1.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3086.66598186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57333838
PAW double counting = 5532.15646614 -5470.60251860
entropy T*S EENTRO = 0.01163992
eigenvalues EBANDS = -573.62596146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18637037 eV
energy without entropy = -89.19801029 energy(sigma->0) = -89.19025035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1580980E-02 (-0.3292707E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0437742 magnetization
Broyden mixing:
rms(total) = 0.12634E-01 rms(broyden)= 0.12633E-01
rms(prec ) = 0.25144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
2.7403 2.7403 0.9359 1.2655 1.2655 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3089.24824632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65241130
PAW double counting = 5537.69498987 -5476.13584621
entropy T*S EENTRO = 0.01164373
eigenvalues EBANDS = -571.12955083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18795136 eV
energy without entropy = -89.19959509 energy(sigma->0) = -89.19183260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.5742860E-02 (-0.3231262E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0419325 magnetization
Broyden mixing:
rms(total) = 0.74987E-02 rms(broyden)= 0.74945E-02
rms(prec ) = 0.13593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
3.7670 2.3369 2.3369 0.9283 1.1276 1.1276 0.9843 0.9843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3091.15353544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67005230
PAW double counting = 5531.96806385 -5470.40306307
entropy T*S EENTRO = 0.01165254
eigenvalues EBANDS = -569.25351150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19369422 eV
energy without entropy = -89.20534675 energy(sigma->0) = -89.19757839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2703104E-02 (-0.8573086E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0413189 magnetization
Broyden mixing:
rms(total) = 0.54927E-02 rms(broyden)= 0.54918E-02
rms(prec ) = 0.90803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7587
4.5406 2.4453 2.4453 1.1937 1.1937 1.0077 0.9043 1.0488 1.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3092.19728514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69969378
PAW double counting = 5539.06058181 -5477.49576215
entropy T*S EENTRO = 0.01165078
eigenvalues EBANDS = -568.24192350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19639732 eV
energy without entropy = -89.20804810 energy(sigma->0) = -89.20028091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3026774E-02 (-0.1128857E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0416522 magnetization
Broyden mixing:
rms(total) = 0.38992E-02 rms(broyden)= 0.38958E-02
rms(prec ) = 0.59082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
5.3943 2.6183 2.1986 1.4458 1.1350 1.1350 0.9310 0.9310 1.0427 1.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3092.41218440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69154038
PAW double counting = 5534.18693889 -5472.62256357
entropy T*S EENTRO = 0.01164788
eigenvalues EBANDS = -568.02145037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19942409 eV
energy without entropy = -89.21107197 energy(sigma->0) = -89.20330672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1017825E-02 (-0.1421299E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0419213 magnetization
Broyden mixing:
rms(total) = 0.24044E-02 rms(broyden)= 0.24042E-02
rms(prec ) = 0.38007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8857
6.1555 2.7901 2.3696 1.9017 1.0747 1.0747 0.9271 1.0846 1.0846 1.1399
1.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3092.37389104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68381106
PAW double counting = 5533.42513616 -5471.86000171
entropy T*S EENTRO = 0.01164898
eigenvalues EBANDS = -568.05379246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20044192 eV
energy without entropy = -89.21209090 energy(sigma->0) = -89.20432491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1117903E-02 (-0.2036022E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0419291 magnetization
Broyden mixing:
rms(total) = 0.10266E-02 rms(broyden)= 0.10246E-02
rms(prec ) = 0.17902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
6.6842 3.1499 2.4192 2.1995 1.4854 1.0534 1.0534 1.1355 1.1355 0.9930
0.9930 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3092.42193393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68183280
PAW double counting = 5535.31616572 -5473.75149425
entropy T*S EENTRO = 0.01164996
eigenvalues EBANDS = -568.00442722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20155982 eV
energy without entropy = -89.21320978 energy(sigma->0) = -89.20544314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.5120426E-03 (-0.4647807E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0419340 magnetization
Broyden mixing:
rms(total) = 0.65943E-03 rms(broyden)= 0.65919E-03
rms(prec ) = 0.10038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9742
7.1976 3.7182 2.5803 2.1951 1.0721 1.0721 1.1316 1.1316 1.3489 1.1776
1.1776 0.9308 0.9308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3092.39917959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68014596
PAW double counting = 5535.74689686 -5474.18244916
entropy T*S EENTRO = 0.01164944
eigenvalues EBANDS = -568.02578248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20207186 eV
energy without entropy = -89.21372131 energy(sigma->0) = -89.20595501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1607596E-03 (-0.1817565E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0419568 magnetization
Broyden mixing:
rms(total) = 0.38382E-03 rms(broyden)= 0.38345E-03
rms(prec ) = 0.56062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0118
7.2867 4.1680 2.4940 2.3311 1.7970 1.7970 1.0641 1.0641 1.1401 1.1401
1.0125 1.0125 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3092.39480477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67979134
PAW double counting = 5535.88637212 -5474.32182159
entropy T*S EENTRO = 0.01164908
eigenvalues EBANDS = -568.03006590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20223262 eV
energy without entropy = -89.21388170 energy(sigma->0) = -89.20611565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.9761243E-04 (-0.1420457E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0418870 magnetization
Broyden mixing:
rms(total) = 0.35959E-03 rms(broyden)= 0.35944E-03
rms(prec ) = 0.47223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
7.5817 4.4712 2.6724 2.6392 2.0146 1.0604 1.0604 1.3777 1.0719 1.0719
1.1232 1.1232 0.9059 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3092.38977679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68000729
PAW double counting = 5535.74980965 -5474.18534171
entropy T*S EENTRO = 0.01164906
eigenvalues EBANDS = -568.03532484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20233024 eV
energy without entropy = -89.21397930 energy(sigma->0) = -89.20621326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1180586E-04 (-0.2078039E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0418658 magnetization
Broyden mixing:
rms(total) = 0.28551E-03 rms(broyden)= 0.28549E-03
rms(prec ) = 0.36798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0181
7.6518 4.7028 2.7205 2.6802 2.0146 1.4420 1.4420 1.0714 1.0714 1.3790
1.1314 1.1314 1.0061 1.0061 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3092.39297332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68019129
PAW double counting = 5535.73413480 -5474.16970890
entropy T*S EENTRO = 0.01164916
eigenvalues EBANDS = -568.03228218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20234204 eV
energy without entropy = -89.21399120 energy(sigma->0) = -89.20622509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.9020292E-05 (-0.4213367E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0418658 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33149591
-Hartree energ DENC = -3092.39555523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68019514
PAW double counting = 5535.56807410 -5474.00364785
entropy T*S EENTRO = 0.01164936
eigenvalues EBANDS = -568.02971368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20235106 eV
energy without entropy = -89.21400042 energy(sigma->0) = -89.20623418
--------------------------------------------------------------------------------------------------------
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 -79.5294 2 -79.0286 3 -80.1154 4 -80.9142 5 -93.1976
6 -92.8317 7 -93.7085 8 -92.7498 9 -39.8180 10 -39.7810
11 -39.3032 12 -39.3108 13 -40.2102 14 -40.2088 15 -38.4847
16 -38.9245 17 -39.3094 18 -44.5699
E-fermi : -4.9474 XC(G=0): -2.5957 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3131 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.653 -16.727 -0.045 -0.022 0.016 0.056 0.028 -0.020
-16.727 20.522 0.057 0.028 -0.020 -0.072 -0.036 0.025
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-0.022 0.028 0.015 -10.215 0.058 -0.020 12.613 -0.078
0.016 -0.020 -0.044 0.058 -10.307 0.059 -0.078 12.736
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0.028 -0.036 -0.020 12.613 -0.078 0.026 -15.491 0.105
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total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.157 0.080 -0.057 0.064 0.032 -0.022
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0.157 0.146 2.287 -0.033 0.081 0.294 -0.021 0.060
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-0.022 -0.010 0.060 -0.080 0.406 0.017 -0.022 0.075
------------------------ 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 66.40019 1355.69917 -293.76997 -93.97797 -120.39260 -672.48529
Hartree 814.91803 1718.71691 558.75135 -53.97804 -80.47123 -469.08526
E(xc) -204.21723 -203.20836 -204.52315 -0.03897 -0.19563 -0.63716
Local -1467.40619 -3615.52670 -861.88880 141.62157 196.64934 1125.03744
n-local 13.55590 15.77781 14.89528 -2.53721 0.66068 2.82156
augment 8.01300 5.68265 8.29809 0.81752 0.11094 0.35065
Kinetic 759.17914 710.83127 768.38396 8.86178 3.75749 12.40758
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0240928 -4.4941974 -2.3201828 0.7686927 0.1189922 -1.5904825
in kB -3.2429556 -7.2005011 -3.7173443 1.2315821 0.1906466 -2.5482349
external PRESSURE = -4.7202670 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
-----------------------------------------------------------------------------------------------
-.562E+02 0.198E+03 0.693E+02 0.626E+02 -.217E+03 -.785E+02 -.621E+01 0.183E+02 0.899E+01 0.309E-03 -.475E-03 -.761E-03
-.100E+03 -.402E+02 0.124E+03 0.939E+02 0.428E+02 -.131E+03 0.661E+01 -.246E+01 0.733E+01 -.576E-03 0.260E-03 -.364E-03
0.650E+02 0.694E+02 -.191E+03 -.578E+02 -.778E+02 0.208E+03 -.723E+01 0.846E+01 -.173E+02 -.135E-03 0.525E-03 -.101E-02
0.103E+03 -.103E+03 0.330E+02 -.918E+02 0.821E+02 -.518E+02 -.113E+02 0.203E+02 0.192E+02 0.614E-03 -.108E-02 -.752E-03
0.119E+03 0.148E+03 -.120E+02 -.121E+03 -.150E+03 0.108E+02 0.147E+01 0.264E+01 0.131E+01 0.352E-03 -.791E-03 -.108E-02
-.176E+03 0.642E+02 0.443E+02 0.179E+03 -.645E+02 -.453E+02 -.318E+01 0.324E+00 0.950E+00 -.639E-03 0.553E-03 -.349E-03
0.984E+02 -.809E+02 -.142E+03 -.101E+03 0.818E+02 0.145E+03 0.214E+01 -.839E+00 -.350E+01 -.745E-05 0.139E-02 -.736E-03
-.564E+02 -.145E+03 0.611E+02 0.636E+02 0.153E+03 -.648E+02 -.734E+01 -.756E+01 0.343E+01 -.241E-03 -.908E-03 -.658E-05
0.105E+02 0.424E+02 -.278E+02 -.106E+02 -.452E+02 0.298E+02 0.395E-01 0.267E+01 -.186E+01 0.219E-05 -.123E-03 -.486E-04
0.457E+02 0.164E+02 0.274E+02 -.483E+02 -.164E+02 -.295E+02 0.252E+01 -.703E-01 0.198E+01 -.288E-04 -.241E-04 -.109E-03
-.309E+02 0.207E+02 0.418E+02 0.321E+02 -.218E+02 -.445E+02 -.119E+01 0.115E+01 0.269E+01 0.167E-05 -.378E-04 -.672E-04
-.460E+02 0.807E+01 -.269E+02 0.479E+02 -.805E+01 0.289E+02 -.205E+01 0.123E+00 -.220E+01 0.364E-04 -.654E-06 -.199E-04
0.514E+02 -.125E+02 -.151E+02 -.546E+02 0.129E+02 0.153E+02 0.318E+01 -.474E+00 -.973E-02 -.499E-04 0.436E-04 -.257E-04
-.109E+02 -.242E+02 -.484E+02 0.124E+02 0.256E+02 0.510E+02 -.163E+01 -.136E+01 -.248E+01 0.293E-04 0.114E-03 0.394E-04
0.876E+01 -.438E+02 0.137E+02 -.976E+01 0.455E+02 -.138E+02 0.114E+01 -.205E+01 0.672E-01 0.325E-04 -.419E-04 -.289E-04
-.999E+01 -.217E+02 0.464E+02 0.106E+02 0.222E+02 -.493E+02 -.268E+00 -.540E+00 0.295E+01 0.239E-04 -.170E-04 0.182E-04
-.380E+02 -.291E+02 -.214E+02 0.402E+02 0.301E+02 0.234E+02 -.201E+01 -.104E+01 -.209E+01 -.510E-04 -.118E-04 -.675E-04
0.455E+02 -.976E+02 0.278E+01 -.479E+02 0.105E+03 -.344E+01 0.228E+01 -.759E+01 0.548E+00 0.209E-03 -.591E-03 -.229E-04
-----------------------------------------------------------------------------------------------
0.230E+02 -.299E+02 -.199E+02 0.000E+00 -.568E-13 0.431E-13 -.230E+02 0.299E+02 0.200E+02 -.119E-03 -.121E-02 -.539E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70460 2.27714 4.91082 0.216762 -0.003820 -0.186313
5.32375 4.81981 4.24447 0.010631 0.224864 0.141403
3.24405 3.56617 6.72051 -0.060722 0.058012 0.011680
3.34894 5.95503 5.36504 -0.188661 -0.155073 0.382840
3.30846 2.23417 5.73532 -0.030572 0.036473 0.070080
5.91851 3.32594 4.49055 0.063514 0.021035 -0.033772
2.86645 5.13982 6.78728 -0.060516 0.116494 -0.027574
5.07000 6.50688 4.28406 -0.216110 0.129600 -0.256430
3.28151 1.02601 6.58594 -0.006453 -0.068300 0.124752
2.13985 2.27446 4.82481 -0.083697 0.003511 -0.121067
6.48665 2.78558 3.22376 0.017724 0.053427 0.032050
6.94552 3.27907 5.59762 -0.212433 0.142746 -0.204135
1.39922 5.36770 6.80409 -0.067139 -0.033352 0.170433
3.59677 5.76294 7.91576 -0.036523 -0.022792 0.101372
4.11363 7.77508 4.38502 0.145808 -0.341639 0.005593
5.24654 6.75525 2.81785 0.386840 -0.095267 -0.004416
6.05916 6.98269 5.28924 0.215323 -0.060038 -0.089784
3.04723 6.89144 5.32845 -0.093775 -0.005880 -0.116712
-----------------------------------------------------------------------------------
total drift: -0.001081 -0.008358 0.004847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2023510612 eV
energy without entropy= -89.2140004201 energy(sigma->0) = -89.20623418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.975 0.005 4.218
2 1.233 2.969 0.004 4.205
3 1.236 2.976 0.005 4.218
4 1.252 2.944 0.010 4.206
5 0.675 0.966 0.310 1.951
6 0.667 0.948 0.308 1.923
7 0.679 0.957 0.287 1.923
8 0.660 0.891 0.216 1.767
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.149 0.000 0.000 0.149
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 9.15 15.64 1.15 25.93
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 158.970
User time (sec): 158.134
System time (sec): 0.836
Elapsed time (sec): 159.144
Maximum memory used (kb): 887688.
Average memory used (kb): N/A
Minor page faults: 162284
Major page faults: 0
Voluntary context switches: 2317