iterations/neb0_image08_iter165_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 04:11:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.587 0.459 0.410- 8 1.64 6 1.65
3 0.316 0.348 0.680- 5 1.65 7 1.65
4 0.376 0.570 0.540- 7 1.64 8 1.65
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.301 0.450- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.600 0.450- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.330 0.096 0.659- 5 1.49
10 0.218 0.223 0.479- 5 1.49
11 0.663 0.230 0.329- 6 1.49
12 0.708 0.292 0.564- 6 1.49
13 0.157 0.549 0.660- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.318 0.892 0.463- 18 0.75
16 0.467 0.668 0.326- 8 1.49
17 0.607 0.683 0.529- 8 1.49
18 0.273 0.832 0.454- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470872440 0.228476620 0.492783990
0.586662460 0.458814390 0.410361290
0.315706430 0.348043020 0.679932760
0.376475310 0.569896090 0.539622470
0.330248670 0.220556580 0.576892090
0.611692790 0.300722710 0.449889690
0.300878250 0.512337560 0.673096410
0.511945890 0.599702620 0.450007650
0.329911710 0.096458280 0.658569830
0.218227930 0.222596460 0.478643240
0.662814400 0.230236540 0.329458260
0.707985680 0.291837130 0.563891130
0.157174680 0.548609370 0.660364720
0.363764680 0.568312050 0.796069350
0.318310310 0.892155270 0.462745050
0.466900070 0.668279110 0.325939200
0.607020030 0.683249460 0.529064550
0.273494520 0.832234610 0.453726110
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)
0.47087244 0.22847662 0.49278399
0.58666246 0.45881439 0.41036129
0.31570643 0.34804302 0.67993276
0.37647531 0.56989609 0.53962247
0.33024867 0.22055658 0.57689209
0.61169279 0.30072271 0.44988969
0.30087825 0.51233756 0.67309641
0.51194589 0.59970262 0.45000765
0.32991171 0.09645828 0.65856983
0.21822793 0.22259646 0.47864324
0.66281440 0.23023654 0.32945826
0.70798568 0.29183713 0.56389113
0.15717468 0.54860937 0.66036472
0.36376468 0.56831205 0.79606935
0.31831031 0.89215527 0.46274505
0.46690007 0.66827911 0.32593920
0.60702003 0.68324946 0.52906455
0.27349452 0.83223461 0.45372611
position of ions in cartesian coordinates (Angst):
4.70872440 2.28476620 4.92783990
5.86662460 4.58814390 4.10361290
3.15706430 3.48043020 6.79932760
3.76475310 5.69896090 5.39622470
3.30248670 2.20556580 5.76892090
6.11692790 3.00722710 4.49889690
3.00878250 5.12337560 6.73096410
5.11945890 5.99702620 4.50007650
3.29911710 0.96458280 6.58569830
2.18227930 2.22596460 4.78643240
6.62814400 2.30236540 3.29458260
7.07985680 2.91837130 5.63891130
1.57174680 5.48609370 6.60364720
3.63764680 5.68312050 7.96069350
3.18310310 8.92155270 4.62745050
4.66900070 6.68279110 3.25939200
6.07020030 6.83249460 5.29064550
2.73494520 8.32234610 4.53726110
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1348
Maximum index for augmentation-charges 4055 (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) : 0.3736675E+03 (-0.1427703E+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 = 1071.04523167
-Hartree energ DENC = -2863.06036142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03443237
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00799032
eigenvalues EBANDS = -267.08456244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.66754850 eV
energy without entropy = 373.65955818 energy(sigma->0) = 373.66488506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3699696E+03 (-0.3578550E+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 = 1071.04523167
-Hartree energ DENC = -2863.06036142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03443237
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148207
eigenvalues EBANDS = -637.04770192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69790077 eV
energy without entropy = 3.69641870 energy(sigma->0) = 3.69740675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003400E+03 (-0.1000329E+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 = 1071.04523167
-Hartree energ DENC = -2863.06036142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03443237
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01481554
eigenvalues EBANDS = -737.40104182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64210566 eV
energy without entropy = -96.65692120 energy(sigma->0) = -96.64704418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4577016E+01 (-0.4563281E+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 = 1071.04523167
-Hartree energ DENC = -2863.06036142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03443237
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01827650
eigenvalues EBANDS = -741.98151904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21912192 eV
energy without entropy = -101.23739842 energy(sigma->0) = -101.22521409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9049581E-01 (-0.9043912E-01)
number of electron 50.0000142 magnetization
augmentation part 2.7024520 magnetization
Broyden mixing:
rms(total) = 0.22664E+01 rms(broyden)= 0.22655E+01
rms(prec ) = 0.27700E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -2863.06036142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03443237
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01792232
eigenvalues EBANDS = -742.07166067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30961774 eV
energy without entropy = -101.32754005 energy(sigma->0) = -101.31559184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8667754E+01 (-0.3103222E+01)
number of electron 50.0000122 magnetization
augmentation part 2.1336138 magnetization
Broyden mixing:
rms(total) = 0.11853E+01 rms(broyden)= 0.11850E+01
rms(prec ) = 0.13175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -2965.09385441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86780106
PAW double counting = 3150.94881063 -3089.33962778
entropy T*S EENTRO = 0.02173536
eigenvalues EBANDS = -636.72711154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64186382 eV
energy without entropy = -92.66359918 energy(sigma->0) = -92.64910894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8582626E+00 (-0.1733851E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0473201 magnetization
Broyden mixing:
rms(total) = 0.47875E+00 rms(broyden)= 0.47869E+00
rms(prec ) = 0.58234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1176 1.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -2991.50515279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04231277
PAW double counting = 4855.14573752 -4793.66136917
entropy T*S EENTRO = 0.01841666
eigenvalues EBANDS = -611.50392908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78360123 eV
energy without entropy = -91.80201789 energy(sigma->0) = -91.78974011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3738288E+00 (-0.5399419E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0663617 magnetization
Broyden mixing:
rms(total) = 0.16257E+00 rms(broyden)= 0.16255E+00
rms(prec ) = 0.22140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1942 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3007.04272249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33784800
PAW double counting = 5615.90180810 -5554.42811323
entropy T*S EENTRO = 0.01580783
eigenvalues EBANDS = -596.87478352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40977243 eV
energy without entropy = -91.42558026 energy(sigma->0) = -91.41504171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8133131E-01 (-0.1303277E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0683840 magnetization
Broyden mixing:
rms(total) = 0.42067E-01 rms(broyden)= 0.42046E-01
rms(prec ) = 0.84525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
2.4342 1.0960 1.0960 1.6762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3022.75880591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34141174
PAW double counting = 5915.56952207 -5854.14915929
entropy T*S EENTRO = 0.01574337
eigenvalues EBANDS = -582.02753596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32844112 eV
energy without entropy = -91.34418449 energy(sigma->0) = -91.33368891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8241016E-02 (-0.4312702E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0581395 magnetization
Broyden mixing:
rms(total) = 0.29545E-01 rms(broyden)= 0.29533E-01
rms(prec ) = 0.52182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
2.5003 2.5003 0.9562 1.1659 1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3032.51471589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72581681
PAW double counting = 5927.28554469 -5865.87970402
entropy T*S EENTRO = 0.01637500
eigenvalues EBANDS = -572.63389956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32020011 eV
energy without entropy = -91.33657511 energy(sigma->0) = -91.32565844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4711075E-02 (-0.1241490E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0650407 magnetization
Broyden mixing:
rms(total) = 0.14226E-01 rms(broyden)= 0.14218E-01
rms(prec ) = 0.29224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
2.7899 1.9298 1.9298 0.9551 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3033.82637650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63685143
PAW double counting = 5846.23651712 -5784.78419811
entropy T*S EENTRO = 0.01631044
eigenvalues EBANDS = -571.28439843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32491118 eV
energy without entropy = -91.34122162 energy(sigma->0) = -91.33034799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2918884E-02 (-0.2638118E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0650053 magnetization
Broyden mixing:
rms(total) = 0.99081E-02 rms(broyden)= 0.99073E-02
rms(prec ) = 0.18455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7659
3.5312 2.4612 2.1279 1.1545 1.1545 0.9660 0.9660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3036.69831953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73829338
PAW double counting = 5867.31255177 -5805.85904370
entropy T*S EENTRO = 0.01630097
eigenvalues EBANDS = -568.51799582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32783006 eV
energy without entropy = -91.34413103 energy(sigma->0) = -91.33326372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3379902E-02 (-0.1397292E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0631357 magnetization
Broyden mixing:
rms(total) = 0.45834E-02 rms(broyden)= 0.45808E-02
rms(prec ) = 0.91647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7975
3.9061 2.4079 2.2195 0.9430 1.3152 1.1896 1.1995 1.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3038.31668400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75391088
PAW double counting = 5865.51344439 -5804.05920447
entropy T*S EENTRO = 0.01637246
eigenvalues EBANDS = -566.91943210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33120997 eV
energy without entropy = -91.34758243 energy(sigma->0) = -91.33666745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3552219E-02 (-0.9518710E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0636448 magnetization
Broyden mixing:
rms(total) = 0.43157E-02 rms(broyden)= 0.43134E-02
rms(prec ) = 0.66086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
5.2775 2.6346 2.2931 1.4612 0.9257 1.0649 1.0649 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3038.77303187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74875298
PAW double counting = 5867.84989553 -5806.39564457
entropy T*S EENTRO = 0.01641341
eigenvalues EBANDS = -566.46153053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33476219 eV
energy without entropy = -91.35117559 energy(sigma->0) = -91.34023332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9381298E-03 (-0.2634898E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0626095 magnetization
Broyden mixing:
rms(total) = 0.34059E-02 rms(broyden)= 0.34049E-02
rms(prec ) = 0.49571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
5.7298 2.7148 2.2132 1.8686 1.1306 1.1306 0.9429 0.9429 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3039.05838320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75905649
PAW double counting = 5872.25853367 -5810.80726963
entropy T*S EENTRO = 0.01641700
eigenvalues EBANDS = -566.18443751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33570032 eV
energy without entropy = -91.35211731 energy(sigma->0) = -91.34117265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1057148E-02 (-0.2451473E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0629170 magnetization
Broyden mixing:
rms(total) = 0.14273E-02 rms(broyden)= 0.14251E-02
rms(prec ) = 0.24964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9834
6.7916 3.1333 2.5295 1.9539 1.1666 1.1666 1.2062 0.9644 0.9644 0.9706
0.9706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3039.01997814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75177422
PAW double counting = 5868.72430305 -5807.27162587
entropy T*S EENTRO = 0.01639040
eigenvalues EBANDS = -566.21800399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33675746 eV
energy without entropy = -91.35314787 energy(sigma->0) = -91.34222093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7836104E-03 (-0.8449296E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0632220 magnetization
Broyden mixing:
rms(total) = 0.14006E-02 rms(broyden)= 0.14003E-02
rms(prec ) = 0.18726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0072
6.9692 3.4813 2.5445 2.2024 1.7622 1.1451 1.1451 0.9290 0.9715 0.9715
0.9822 0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3038.97967315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74830968
PAW double counting = 5868.19033976 -5806.73700703
entropy T*S EENTRO = 0.01637745
eigenvalues EBANDS = -566.25627065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33754107 eV
energy without entropy = -91.35391852 energy(sigma->0) = -91.34300022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2881470E-03 (-0.3847658E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0633494 magnetization
Broyden mixing:
rms(total) = 0.95002E-03 rms(broyden)= 0.94968E-03
rms(prec ) = 0.11982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0449
7.2451 4.0119 2.5594 2.5594 1.6888 0.9969 0.9969 1.1881 1.1881 1.1858
1.1095 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3038.92902458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74554493
PAW double counting = 5866.75303797 -5805.29909705
entropy T*S EENTRO = 0.01638395
eigenvalues EBANDS = -566.30505730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33782922 eV
energy without entropy = -91.35421317 energy(sigma->0) = -91.34329054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.9873547E-04 (-0.3065732E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0630553 magnetization
Broyden mixing:
rms(total) = 0.73586E-03 rms(broyden)= 0.73521E-03
rms(prec ) = 0.93909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0313
7.6111 4.3780 2.6352 2.4999 1.7785 1.0123 1.0123 1.3717 1.1798 1.1798
0.9953 0.9953 0.8945 0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3038.95008797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74690889
PAW double counting = 5867.76413057 -5806.31083335
entropy T*S EENTRO = 0.01639357
eigenvalues EBANDS = -566.28482253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33792796 eV
energy without entropy = -91.35432152 energy(sigma->0) = -91.34339248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1940251E-04 (-0.3526293E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0630510 magnetization
Broyden mixing:
rms(total) = 0.41670E-03 rms(broyden)= 0.41666E-03
rms(prec ) = 0.53013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
7.6839 4.4989 2.5975 2.5975 1.9707 1.0839 1.0839 1.1593 1.1593 1.1762
1.1762 1.1087 0.9237 0.9237 0.9488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3038.95222307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74723013
PAW double counting = 5868.07123851 -5806.61789502
entropy T*S EENTRO = 0.01638877
eigenvalues EBANDS = -566.28306953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33794736 eV
energy without entropy = -91.35433612 energy(sigma->0) = -91.34341028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1591987E-04 (-0.6248656E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0630520 magnetization
Broyden mixing:
rms(total) = 0.16120E-03 rms(broyden)= 0.16058E-03
rms(prec ) = 0.21353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0023
7.8725 4.7358 2.7572 2.5459 1.9933 1.6684 1.0550 1.0550 1.2195 1.2195
1.1357 1.1357 0.9502 0.9502 0.8713 0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3038.95131117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74739286
PAW double counting = 5868.04491552 -5806.59160862
entropy T*S EENTRO = 0.01638641
eigenvalues EBANDS = -566.28412114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33796328 eV
energy without entropy = -91.35434969 energy(sigma->0) = -91.34342542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7988282E-05 (-0.1504455E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0630520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.04523167
-Hartree energ DENC = -3038.95040532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74728286
PAW double counting = 5867.95188319 -5806.49857547
entropy T*S EENTRO = 0.01638592
eigenvalues EBANDS = -566.28492531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33797127 eV
energy without entropy = -91.35435719 energy(sigma->0) = -91.34343324
--------------------------------------------------------------------------------------------------------
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 -79.7037 2 -79.7119 3 -79.6757 4 -79.7311 5 -93.1267
6 -93.1690 7 -93.1581 8 -93.1925 9 -39.6904 10 -39.6296
11 -39.6689 12 -39.6531 13 -39.6881 14 -39.7121 15 -40.4240
16 -39.7021 17 -39.6867 18 -40.4293
E-fermi : -5.7254 XC(G=0): -2.6040 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3074 2.00000
2 -23.7799 2.00000
3 -23.7681 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.575 0.039 0.026 0.000 -0.050 -0.033 -0.001
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total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.053 -0.084 0.428 0.015 -0.024 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 217.39363 1166.97994 -313.33039 -21.50887 -47.43694 -728.50532
Hartree 893.53937 1631.29150 514.11640 -25.85521 -34.85808 -474.32427
E(xc) -204.39676 -203.92493 -204.77856 0.10912 -0.02028 -0.61820
Local -1686.90177 -3357.20507 -791.48246 51.64632 81.72302 1179.30677
n-local 14.48566 14.18219 15.10631 -0.77383 0.06944 1.06446
augment 7.59417 7.03410 7.99057 -0.02321 0.02636 0.74346
Kinetic 747.27780 730.88462 761.62530 -3.62663 0.65887 22.02106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4748593 -3.2245971 -3.2197690 -0.0323171 0.1624019 -0.3120311
in kB -5.5673408 -5.1663763 -5.1586410 -0.0517777 0.2601967 -0.4999292
external PRESSURE = -5.2974527 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.295E+02 0.177E+03 0.640E+02 0.294E+02 -.190E+03 -.723E+02 0.148E+00 0.126E+02 0.837E+01 0.985E-04 -.900E-04 0.181E-03
-.154E+03 -.508E+02 0.145E+03 0.163E+03 0.536E+02 -.161E+03 -.949E+01 -.290E+01 0.156E+02 0.285E-03 0.265E-03 -.447E-03
0.916E+02 0.643E+02 -.196E+03 -.913E+02 -.711E+02 0.217E+03 -.252E+00 0.694E+01 -.211E+02 -.154E-03 -.637E-04 0.557E-03
0.880E+02 -.147E+03 0.232E+02 -.994E+02 0.152E+03 -.326E+02 0.117E+02 -.570E+01 0.929E+01 -.112E-03 0.277E-03 0.110E-03
0.113E+03 0.143E+03 -.753E+01 -.116E+03 -.145E+03 0.720E+01 0.261E+01 0.212E+01 0.286E+00 -.780E-03 0.156E-03 0.800E-03
-.165E+03 0.865E+02 0.356E+02 0.168E+03 -.884E+02 -.356E+02 -.302E+01 0.195E+01 -.564E-01 0.653E-03 0.955E-03 -.394E-03
0.102E+03 -.967E+02 -.134E+03 -.103E+03 0.985E+02 0.136E+03 0.147E+01 -.193E+01 -.183E+01 0.140E-03 -.175E-03 -.435E-05
-.652E+02 -.159E+03 0.640E+02 0.665E+02 0.162E+03 -.647E+02 -.140E+01 -.318E+01 0.870E+00 0.616E-04 -.450E-03 -.537E-04
0.970E+01 0.424E+02 -.277E+02 -.970E+01 -.450E+02 0.294E+02 0.114E-01 0.267E+01 -.177E+01 -.477E-04 -.546E-04 0.720E-04
0.444E+02 0.148E+02 0.290E+02 -.468E+02 -.148E+02 -.311E+02 0.237E+01 -.380E-01 0.209E+01 -.671E-04 -.236E-05 0.314E-04
-.284E+02 0.269E+02 0.393E+02 0.295E+02 -.284E+02 -.419E+02 -.109E+01 0.153E+01 0.260E+01 0.463E-04 0.978E-05 -.767E-04
-.436E+02 0.118E+02 -.293E+02 0.456E+02 -.120E+02 0.316E+02 -.202E+01 0.201E+00 -.238E+01 0.550E-04 0.493E-04 0.383E-04
0.500E+02 -.186E+02 -.932E+01 -.531E+02 0.194E+02 0.909E+01 0.308E+01 -.775E+00 0.286E+00 0.466E-05 -.696E-05 0.548E-04
-.806E+01 -.242E+02 -.483E+02 0.936E+01 0.254E+02 0.508E+02 -.134E+01 -.119E+01 -.262E+01 0.588E-05 0.179E-04 0.313E-04
-.263E+01 -.182E+02 0.440E+01 0.553E+01 0.221E+02 -.382E+01 -.297E+01 -.398E+01 -.595E+00 0.122E-04 -.390E-04 0.273E-04
0.576E+01 -.303E+02 0.441E+02 -.667E+01 0.317E+02 -.467E+02 0.990E+00 -.149E+01 0.267E+01 0.243E-04 0.121E-04 -.271E-04
-.357E+02 -.362E+02 -.172E+02 0.376E+02 0.379E+02 0.188E+02 -.201E+01 -.176E+01 -.166E+01 -.366E-04 -.451E-05 -.196E-06
0.254E+02 0.473E+01 0.102E+02 -.283E+02 -.864E+01 -.108E+02 0.299E+01 0.399E+01 0.601E+00 0.690E-04 0.295E-04 0.368E-04
-----------------------------------------------------------------------------------------------
-.174E+01 -.910E+01 -.106E+02 -.213E-13 -.231E-13 -.799E-13 0.177E+01 0.911E+01 0.106E+02 0.259E-03 0.886E-03 0.938E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70872 2.28477 4.92784 0.004421 -0.061104 0.022458
5.86662 4.58814 4.10361 0.033506 -0.093999 0.027240
3.15706 3.48043 6.79933 -0.007970 0.137992 0.042501
3.76475 5.69896 5.39622 0.235826 0.124404 -0.168442
3.30249 2.20557 5.76892 -0.007584 -0.021494 -0.040852
6.11693 3.00723 4.49890 -0.020318 0.042215 -0.047746
3.00878 5.12338 6.73096 -0.013265 -0.108339 0.033950
5.11946 5.99703 4.50008 -0.174926 -0.048101 0.147754
3.29912 0.96458 6.58570 0.012739 0.016154 0.003567
2.18228 2.22596 4.78643 0.000580 -0.017219 0.006522
6.62814 2.30237 3.29458 0.008390 0.056783 0.012897
7.07986 2.91837 5.63891 -0.057124 0.052942 -0.056491
1.57175 5.48609 6.60365 0.009010 0.002037 0.047831
3.63765 5.68312 7.96069 -0.043863 -0.026862 -0.028375
3.18310 8.92155 4.62745 -0.065799 -0.047975 -0.013089
4.66900 6.68279 3.25939 0.083842 -0.074483 0.016584
6.07020 6.83249 5.29065 -0.044044 -0.015548 -0.017476
2.73495 8.32235 4.53726 0.046580 0.082595 0.011168
-----------------------------------------------------------------------------------
total drift: 0.030364 0.008604 -0.001814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3379712668 eV
energy without entropy= -91.3543571916 energy(sigma->0) = -91.34343324
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.219
2 1.235 2.973 0.005 4.213
3 1.239 2.966 0.005 4.210
4 1.234 2.977 0.005 4.216
5 0.672 0.956 0.307 1.935
6 0.670 0.951 0.305 1.926
7 0.673 0.955 0.305 1.933
8 0.671 0.949 0.302 1.923
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 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.873
User time (sec): 158.013
System time (sec): 0.860
Elapsed time (sec): 159.093
Maximum memory used (kb): 887908.
Average memory used (kb): N/A
Minor page faults: 143332
Major page faults: 0
Voluntary context switches: 2377