iterations/neb0_image09_iter157_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 03:48:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.494- 5 1.64 6 1.65
2 0.567 0.453 0.400- 6 1.64 8 1.65
3 0.324 0.350 0.678- 7 1.64 5 1.65
4 0.373 0.579 0.543- 7 1.64 8 1.65
5 0.334 0.215 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.299 0.444- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.65 4 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.219 0.213 0.489- 5 1.49
11 0.660 0.229 0.325- 6 1.49
12 0.704 0.303 0.556- 6 1.49
13 0.154 0.541 0.658- 7 1.49
14 0.355 0.569 0.798- 7 1.49
15 0.320 0.900 0.423- 18 0.75
16 0.473 0.678 0.332- 8 1.48
17 0.614 0.665 0.534- 8 1.49
18 0.292 0.855 0.476- 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)
0.471540280 0.217123610 0.494377620
0.566836660 0.452501520 0.400179460
0.324152750 0.349963470 0.677924470
0.373301310 0.578904990 0.542834600
0.333875400 0.215373250 0.583061100
0.605207380 0.299009360 0.444453590
0.299067190 0.512364860 0.672683330
0.509630670 0.598179790 0.451504390
0.336227940 0.096681820 0.671933360
0.218615510 0.213025860 0.489203920
0.659612700 0.229063560 0.325274260
0.704212900 0.302898650 0.556265680
0.153750140 0.540636320 0.657658920
0.355081110 0.569177320 0.798415350
0.319956580 0.899913940 0.423112280
0.473113820 0.677922260 0.331831280
0.614230220 0.664648340 0.534308170
0.291673570 0.855129000 0.476035980
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)
0.47154028 0.21712361 0.49437762
0.56683666 0.45250152 0.40017946
0.32415275 0.34996347 0.67792447
0.37330131 0.57890499 0.54283460
0.33387540 0.21537325 0.58306110
0.60520738 0.29900936 0.44445359
0.29906719 0.51236486 0.67268333
0.50963067 0.59817979 0.45150439
0.33622794 0.09668182 0.67193336
0.21861551 0.21302586 0.48920392
0.65961270 0.22906356 0.32527426
0.70421290 0.30289865 0.55626568
0.15375014 0.54063632 0.65765892
0.35508111 0.56917732 0.79841535
0.31995658 0.89991394 0.42311228
0.47311382 0.67792226 0.33183128
0.61423022 0.66464834 0.53430817
0.29167357 0.85512900 0.47603598
position of ions in cartesian coordinates (Angst):
4.71540280 2.17123610 4.94377620
5.66836660 4.52501520 4.00179460
3.24152750 3.49963470 6.77924470
3.73301310 5.78904990 5.42834600
3.33875400 2.15373250 5.83061100
6.05207380 2.99009360 4.44453590
2.99067190 5.12364860 6.72683330
5.09630670 5.98179790 4.51504390
3.36227940 0.96681820 6.71933360
2.18615510 2.13025860 4.89203920
6.59612700 2.29063560 3.25274260
7.04212900 3.02898650 5.56265680
1.53750140 5.40636320 6.57658920
3.55081110 5.69177320 7.98415350
3.19956580 8.99913940 4.23112280
4.73113820 6.77922260 3.31831280
6.14230220 6.64648340 5.34308170
2.91673570 8.55129000 4.76035980
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4057 (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) : 0.3741335E+03 (-0.1428068E+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 = 1070.02285211
-Hartree energ DENC = -2861.60451940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05285014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01941628
eigenvalues EBANDS = -267.08189431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.13352281 eV
energy without entropy = 374.11410653 energy(sigma->0) = 374.12705072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708315E+03 (-0.3580290E+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 = 1070.02285211
-Hartree energ DENC = -2861.60451940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05285014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145307
eigenvalues EBANDS = -637.89542481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30202910 eV
energy without entropy = 3.30057603 energy(sigma->0) = 3.30154474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1000987E+03 (-0.9976878E+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 = 1070.02285211
-Hartree energ DENC = -2861.60451940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05285014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01472241
eigenvalues EBANDS = -738.00743399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79671074 eV
energy without entropy = -96.81143315 energy(sigma->0) = -96.80161821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4461449E+01 (-0.4451103E+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 = 1070.02285211
-Hartree energ DENC = -2861.60451940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05285014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01864318
eigenvalues EBANDS = -742.47280375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25815973 eV
energy without entropy = -101.27680291 energy(sigma->0) = -101.26437412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8681903E-01 (-0.8677884E-01)
number of electron 49.9999971 magnetization
augmentation part 2.7008553 magnetization
Broyden mixing:
rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01
rms(prec ) = 0.27730E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -2861.60451940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05285014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01826428
eigenvalues EBANDS = -742.55924388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34497876 eV
energy without entropy = -101.36324304 energy(sigma->0) = -101.35106685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8671492E+01 (-0.3099765E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1317059 magnetization
Broyden mixing:
rms(total) = 0.11898E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -2963.65862582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89310207
PAW double counting = 3154.41274848 -3092.80462318
entropy T*S EENTRO = 0.01827133
eigenvalues EBANDS = -637.19236346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67348726 eV
energy without entropy = -92.69175859 energy(sigma->0) = -92.67957770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8670909E+00 (-0.1728180E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0459607 magnetization
Broyden mixing:
rms(total) = 0.47959E+00 rms(broyden)= 0.47953E+00
rms(prec ) = 0.58345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1128 1.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -2990.00910903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07144061
PAW double counting = 4866.34100032 -4804.85709165
entropy T*S EENTRO = 0.01611435
eigenvalues EBANDS = -612.02675424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80639634 eV
energy without entropy = -91.82251069 energy(sigma->0) = -91.81176779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763306E+00 (-0.5430363E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0647822 magnetization
Broyden mixing:
rms(total) = 0.16302E+00 rms(broyden)= 0.16300E+00
rms(prec ) = 0.22203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1947 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3005.64959046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37591967
PAW double counting = 5634.37707470 -5572.90515648
entropy T*S EENTRO = 0.01468168
eigenvalues EBANDS = -597.30099813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43006570 eV
energy without entropy = -91.44474739 energy(sigma->0) = -91.43495960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8184517E-01 (-0.1312339E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0668838 magnetization
Broyden mixing:
rms(total) = 0.42380E-01 rms(broyden)= 0.42359E-01
rms(prec ) = 0.85346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
2.4324 1.0958 1.0958 1.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3021.40867267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38034337
PAW double counting = 5935.65810502 -5874.23920812
entropy T*S EENTRO = 0.01465951
eigenvalues EBANDS = -582.41145097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34822053 eV
energy without entropy = -91.36288005 energy(sigma->0) = -91.35310704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8410717E-02 (-0.4386042E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0564721 magnetization
Broyden mixing:
rms(total) = 0.29773E-01 rms(broyden)= 0.29761E-01
rms(prec ) = 0.52868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
2.4735 2.4735 0.9492 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3031.20053719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76377556
PAW double counting = 5947.49020918 -5886.08595595
entropy T*S EENTRO = 0.01507400
eigenvalues EBANDS = -572.98037873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33980982 eV
energy without entropy = -91.35488382 energy(sigma->0) = -91.34483448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4356330E-02 (-0.1169734E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0631920 magnetization
Broyden mixing:
rms(total) = 0.13330E-01 rms(broyden)= 0.13323E-01
rms(prec ) = 0.29342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
2.7787 1.9492 1.8776 0.9529 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3032.51838730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67890559
PAW double counting = 5869.76925549 -5808.31955931
entropy T*S EENTRO = 0.01501118
eigenvalues EBANDS = -571.62739510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34416615 eV
energy without entropy = -91.35917733 energy(sigma->0) = -91.34916987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3127123E-02 (-0.2772648E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0637989 magnetization
Broyden mixing:
rms(total) = 0.10810E-01 rms(broyden)= 0.10809E-01
rms(prec ) = 0.19231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7673
3.5551 2.5396 2.0105 0.9868 0.9868 1.1463 1.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3035.45929052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77346937
PAW double counting = 5884.66082884 -5823.20737086
entropy T*S EENTRO = 0.01495181
eigenvalues EBANDS = -568.78788522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34729327 eV
energy without entropy = -91.36224508 energy(sigma->0) = -91.35227721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3569890E-02 (-0.1302627E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0617709 magnetization
Broyden mixing:
rms(total) = 0.44728E-02 rms(broyden)= 0.44703E-02
rms(prec ) = 0.90662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8306
4.1880 2.5217 2.1493 1.4127 0.9463 1.0770 1.1749 1.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3037.07739257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78870257
PAW double counting = 5884.30096158 -5822.84775629
entropy T*S EENTRO = 0.01499223
eigenvalues EBANDS = -567.18837399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35086316 eV
energy without entropy = -91.36585539 energy(sigma->0) = -91.35586057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3426458E-02 (-0.7421355E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0611571 magnetization
Broyden mixing:
rms(total) = 0.34965E-02 rms(broyden)= 0.34939E-02
rms(prec ) = 0.57680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
5.3657 2.6335 2.3303 1.4668 0.9169 1.0814 1.0814 1.0742 1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3037.72690841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79570247
PAW double counting = 5890.81322707 -5829.36156966
entropy T*S EENTRO = 0.01504327
eigenvalues EBANDS = -566.54778766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35428962 eV
energy without entropy = -91.36933289 energy(sigma->0) = -91.35930404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1273073E-02 (-0.1410146E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0606701 magnetization
Broyden mixing:
rms(total) = 0.34875E-02 rms(broyden)= 0.34871E-02
rms(prec ) = 0.49429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
5.9438 2.7379 2.3394 1.8288 1.1978 1.1978 0.9483 0.9483 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3037.92681655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80056040
PAW double counting = 5893.01865109 -5831.56851427
entropy T*S EENTRO = 0.01501654
eigenvalues EBANDS = -566.35246319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35556269 eV
energy without entropy = -91.37057923 energy(sigma->0) = -91.36056820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1403479E-02 (-0.3658215E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0617172 magnetization
Broyden mixing:
rms(total) = 0.19942E-02 rms(broyden)= 0.19913E-02
rms(prec ) = 0.28654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
6.8689 3.1569 2.5330 1.9851 1.1602 1.1602 1.1923 0.9601 0.9601 1.0116
1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3037.80212756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78773683
PAW double counting = 5886.62737473 -5825.17466869
entropy T*S EENTRO = 0.01497476
eigenvalues EBANDS = -566.46825954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35696617 eV
energy without entropy = -91.37194092 energy(sigma->0) = -91.36195775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3859875E-03 (-0.6400570E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0619034 magnetization
Broyden mixing:
rms(total) = 0.14447E-02 rms(broyden)= 0.14443E-02
rms(prec ) = 0.18954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9427
6.9501 3.1799 2.4439 2.2424 1.3675 1.1294 1.1294 0.9997 0.9997 0.9020
0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3037.78504191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78603016
PAW double counting = 5887.06063809 -5825.60813522
entropy T*S EENTRO = 0.01499283
eigenvalues EBANDS = -566.48383941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35735216 eV
energy without entropy = -91.37234499 energy(sigma->0) = -91.36234977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2289287E-03 (-0.4333925E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0618342 magnetization
Broyden mixing:
rms(total) = 0.10767E-02 rms(broyden)= 0.10762E-02
rms(prec ) = 0.13551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
7.2523 3.9314 2.5481 2.3761 1.7419 1.1466 1.1466 1.0817 1.0817 0.9247
0.9247 0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3037.74960999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78407773
PAW double counting = 5886.53746156 -5825.08480348
entropy T*S EENTRO = 0.01500023
eigenvalues EBANDS = -566.51771044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35758109 eV
energy without entropy = -91.37258131 energy(sigma->0) = -91.36258116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1202542E-03 (-0.1467914E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0616073 magnetization
Broyden mixing:
rms(total) = 0.49925E-03 rms(broyden)= 0.49902E-03
rms(prec ) = 0.66324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0218
7.5739 4.3209 2.7326 2.4015 1.9102 0.9930 0.9930 0.9785 0.9772 0.9772
1.1198 1.1198 1.1036 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3037.77407555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78598659
PAW double counting = 5887.89183724 -5826.43969008
entropy T*S EENTRO = 0.01500335
eigenvalues EBANDS = -566.49476620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35770134 eV
energy without entropy = -91.37270469 energy(sigma->0) = -91.36270246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4508774E-04 (-0.7454361E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0614777 magnetization
Broyden mixing:
rms(total) = 0.21444E-03 rms(broyden)= 0.21411E-03
rms(prec ) = 0.29752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0486
7.7849 4.6537 2.7014 2.7014 1.9357 1.8049 1.0049 1.0049 1.1276 1.1276
1.0604 1.0604 0.9314 0.9314 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3037.77982040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78666954
PAW double counting = 5887.99694091 -5826.54493779
entropy T*S EENTRO = 0.01499804
eigenvalues EBANDS = -566.48960003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35774643 eV
energy without entropy = -91.37274447 energy(sigma->0) = -91.36274577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2337358E-04 (-0.5444006E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0615102 magnetization
Broyden mixing:
rms(total) = 0.22615E-03 rms(broyden)= 0.22598E-03
rms(prec ) = 0.28469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0298
7.9318 4.8841 2.7927 2.7927 2.1887 1.8102 1.0071 1.0071 1.1270 1.1270
0.9118 0.9118 1.0036 1.0036 0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3037.76977528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78614470
PAW double counting = 5887.69920177 -5826.24706117
entropy T*S EENTRO = 0.01499504
eigenvalues EBANDS = -566.49927817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35776980 eV
energy without entropy = -91.37276484 energy(sigma->0) = -91.36276815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3594131E-05 (-0.8428866E-07)
number of electron 49.9999975 magnetization
augmentation part 2.0615102 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.02285211
-Hartree energ DENC = -3037.77192984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78628061
PAW double counting = 5887.75823507 -5826.30609371
entropy T*S EENTRO = 0.01499642
eigenvalues EBANDS = -566.49726526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35777339 eV
energy without entropy = -91.37276982 energy(sigma->0) = -91.36277220
--------------------------------------------------------------------------------------------------------
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 -79.6879 2 -79.7265 3 -79.6944 4 -79.7408 5 -93.1216
6 -93.1516 7 -93.1302 8 -93.1939 9 -39.6963 10 -39.6538
11 -39.6906 12 -39.6329 13 -39.6579 14 -39.6706 15 -40.4383
16 -39.7361 17 -39.6906 18 -40.4431
E-fermi : -5.7250 XC(G=0): -2.5999 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3125 2.00000
2 -23.7911 2.00000
3 -23.7832 2.00000
4 -23.2369 2.00000
5 -14.2890 2.00000
6 -13.1034 2.00000
7 -12.9965 2.00000
8 -11.0565 2.00000
9 -10.2838 2.00000
10 -9.6572 2.00000
11 -9.3943 2.00000
12 -9.1731 2.00000
13 -9.1529 2.00000
14 -9.0415 2.00000
15 -8.7897 2.00000
16 -8.4928 2.00000
17 -8.1275 2.00000
18 -7.6698 2.00000
19 -7.6320 2.00000
20 -7.1607 2.00000
21 -6.9638 2.00000
22 -6.8491 2.00000
23 -6.2243 2.00235
24 -6.1658 2.00784
25 -5.8867 1.98419
26 0.1881 0.00000
27 0.3908 0.00000
28 0.5225 0.00000
29 0.5666 0.00000
30 0.7519 0.00000
31 1.2970 0.00000
32 1.4120 0.00000
33 1.5068 0.00000
34 1.5490 0.00000
35 1.7674 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.7915 2.00000
3 -23.7837 2.00000
4 -23.2375 2.00000
5 -14.2892 2.00000
6 -13.1039 2.00000
7 -12.9967 2.00000
8 -11.0572 2.00000
9 -10.2821 2.00000
10 -9.6594 2.00000
11 -9.3941 2.00000
12 -9.1740 2.00000
13 -9.1540 2.00000
14 -9.0419 2.00000
15 -8.7898 2.00000
16 -8.4933 2.00000
17 -8.1281 2.00000
18 -7.6703 2.00000
19 -7.6332 2.00000
20 -7.1619 2.00000
21 -6.9645 2.00000
22 -6.8501 2.00000
23 -6.2223 2.00246
24 -6.1647 2.00800
25 -5.8943 2.00184
26 0.3109 0.00000
27 0.3435 0.00000
28 0.5627 0.00000
29 0.6827 0.00000
30 0.7327 0.00000
31 0.9591 0.00000
32 1.4113 0.00000
33 1.5055 0.00000
34 1.6717 0.00000
35 1.7096 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.7916 2.00000
3 -23.7837 2.00000
4 -23.2374 2.00000
5 -14.2886 2.00000
6 -13.1053 2.00000
7 -12.9969 2.00000
8 -11.0559 2.00000
9 -10.2578 2.00000
10 -9.6311 2.00000
11 -9.4814 2.00000
12 -9.2934 2.00000
13 -9.1432 2.00000
14 -8.9221 2.00000
15 -8.7303 2.00000
16 -8.4937 2.00000
17 -8.1593 2.00000
18 -7.6693 2.00000
19 -7.6324 2.00000
20 -7.1620 2.00000
21 -6.9625 2.00000
22 -6.8617 2.00000
23 -6.2259 2.00227
24 -6.1678 2.00755
25 -5.8833 1.97550
26 0.2739 0.00000
27 0.4514 0.00000
28 0.5019 0.00000
29 0.6471 0.00000
30 0.9373 0.00000
31 1.0674 0.00000
32 1.2867 0.00000
33 1.4520 0.00000
34 1.5902 0.00000
35 1.6994 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.7915 2.00000
3 -23.7837 2.00000
4 -23.2374 2.00000
5 -14.2892 2.00000
6 -13.1037 2.00000
7 -12.9967 2.00000
8 -11.0570 2.00000
9 -10.2838 2.00000
10 -9.6576 2.00000
11 -9.3947 2.00000
12 -9.1736 2.00000
13 -9.1537 2.00000
14 -9.0424 2.00000
15 -8.7900 2.00000
16 -8.4924 2.00000
17 -8.1285 2.00000
18 -7.6704 2.00000
19 -7.6330 2.00000
20 -7.1621 2.00000
21 -6.9632 2.00000
22 -6.8499 2.00000
23 -6.2249 2.00232
24 -6.1674 2.00761
25 -5.8885 1.98875
26 0.2852 0.00000
27 0.4237 0.00000
28 0.5134 0.00000
29 0.6605 0.00000
30 0.7444 0.00000
31 0.8710 0.00000
32 1.3014 0.00000
33 1.5765 0.00000
34 1.6657 0.00000
35 1.7468 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.7914 2.00000
3 -23.7836 2.00000
4 -23.2374 2.00000
5 -14.2886 2.00000
6 -13.1055 2.00000
7 -12.9969 2.00000
8 -11.0558 2.00000
9 -10.2559 2.00000
10 -9.6329 2.00000
11 -9.4809 2.00000
12 -9.2934 2.00000
13 -9.1439 2.00000
14 -8.9221 2.00000
15 -8.7300 2.00000
16 -8.4935 2.00000
17 -8.1594 2.00000
18 -7.6693 2.00000
19 -7.6325 2.00000
20 -7.1622 2.00000
21 -6.9625 2.00000
22 -6.8615 2.00000
23 -6.2237 2.00238
24 -6.1656 2.00787
25 -5.8902 1.99270
26 0.3346 0.00000
27 0.5296 0.00000
28 0.5593 0.00000
29 0.6488 0.00000
30 0.9169 0.00000
31 1.0729 0.00000
32 1.2298 0.00000
33 1.4535 0.00000
34 1.5111 0.00000
35 1.5334 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7915 2.00000
3 -23.7837 2.00000
4 -23.2373 2.00000
5 -14.2886 2.00000
6 -13.1053 2.00000
7 -12.9968 2.00000
8 -11.0560 2.00000
9 -10.2576 2.00000
10 -9.6311 2.00000
11 -9.4813 2.00000
12 -9.2933 2.00000
13 -9.1438 2.00000
14 -8.9224 2.00000
15 -8.7302 2.00000
16 -8.4927 2.00000
17 -8.1598 2.00000
18 -7.6693 2.00000
19 -7.6324 2.00000
20 -7.1621 2.00000
21 -6.9613 2.00000
22 -6.8614 2.00000
23 -6.2259 2.00227
24 -6.1685 2.00745
25 -5.8843 1.97827
26 0.3635 0.00000
27 0.4019 0.00000
28 0.5741 0.00000
29 0.6871 0.00000
30 0.9260 0.00000
31 1.0287 0.00000
32 1.2483 0.00000
33 1.3719 0.00000
34 1.5186 0.00000
35 1.7443 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7916 2.00000
3 -23.7835 2.00000
4 -23.2375 2.00000
5 -14.2892 2.00000
6 -13.1038 2.00000
7 -12.9966 2.00000
8 -11.0571 2.00000
9 -10.2818 2.00000
10 -9.6592 2.00000
11 -9.3942 2.00000
12 -9.1740 2.00000
13 -9.1541 2.00000
14 -9.0425 2.00000
15 -8.7897 2.00000
16 -8.4922 2.00000
17 -8.1286 2.00000
18 -7.6703 2.00000
19 -7.6332 2.00000
20 -7.1624 2.00000
21 -6.9634 2.00000
22 -6.8497 2.00000
23 -6.2221 2.00247
24 -6.1656 2.00787
25 -5.8954 2.00429
26 0.2957 0.00000
27 0.4034 0.00000
28 0.5226 0.00000
29 0.7274 0.00000
30 0.8622 0.00000
31 1.0707 0.00000
32 1.1897 0.00000
33 1.4085 0.00000
34 1.5973 0.00000
35 1.7653 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3125 2.00000
2 -23.7912 2.00000
3 -23.7832 2.00000
4 -23.2370 2.00000
5 -14.2885 2.00000
6 -13.1053 2.00000
7 -12.9967 2.00000
8 -11.0554 2.00000
9 -10.2555 2.00000
10 -9.6326 2.00000
11 -9.4804 2.00000
12 -9.2930 2.00000
13 -9.1441 2.00000
14 -8.9219 2.00000
15 -8.7297 2.00000
16 -8.4922 2.00000
17 -8.1596 2.00000
18 -7.6686 2.00000
19 -7.6319 2.00000
20 -7.1618 2.00000
21 -6.9612 2.00000
22 -6.8606 2.00000
23 -6.2231 2.00242
24 -6.1661 2.00780
25 -5.8905 1.99352
26 0.3583 0.00000
27 0.4929 0.00000
28 0.5584 0.00000
29 0.6714 0.00000
30 1.0181 0.00000
31 1.2034 0.00000
32 1.2402 0.00000
33 1.4108 0.00000
34 1.5356 0.00000
35 1.6292 0.00000
--------------------------------------------------------------------------------------------------------
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
13.681 -16.763 -0.038 -0.019 0.003 0.048 0.024 -0.004
-16.763 20.569 0.048 0.025 -0.004 -0.061 -0.031 0.005
-0.038 0.048 -10.245 0.014 -0.038 12.655 -0.018 0.050
-0.019 0.025 0.014 -10.253 0.065 -0.018 12.665 -0.087
0.003 -0.004 -0.038 0.065 -10.345 0.050 -0.087 12.789
0.048 -0.061 12.655 -0.018 0.050 -15.551 0.024 -0.068
0.024 -0.031 -0.018 12.665 -0.087 0.024 -15.564 0.117
-0.004 0.005 0.050 -0.087 12.789 -0.068 0.117 -15.730
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.132 0.067 -0.012 0.054 0.027 -0.005
0.577 0.140 0.123 0.062 -0.009 0.024 0.012 -0.002
0.132 0.123 2.262 -0.030 0.073 0.276 -0.019 0.051
0.067 0.062 -0.030 2.300 -0.127 -0.019 0.291 -0.089
-0.012 -0.009 0.073 -0.127 2.469 0.051 -0.089 0.414
0.054 0.024 0.276 -0.019 0.051 0.038 -0.006 0.015
0.027 0.012 -0.019 0.291 -0.089 -0.006 0.043 -0.025
-0.005 -0.002 0.051 -0.089 0.414 0.015 -0.025 0.078
------------------------ 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 101.95027 1222.76064 -254.69017 -46.02989 -52.00351 -737.15472
Hartree 806.70386 1675.56308 555.50145 -38.42166 -31.46547 -476.10188
E(xc) -204.56126 -203.99614 -204.72054 0.02491 -0.10827 -0.67567
Local -1488.48717 -3457.53891 -887.52791 85.80641 78.95933 1187.31791
n-local 14.88788 14.39286 14.96373 -0.40850 0.16507 1.07895
augment 7.65008 6.97426 7.91482 0.01844 0.08748 0.79267
Kinetic 751.15083 731.46340 757.98530 -0.99897 4.25761 24.59457
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1724530 -2.8477494 -3.0402616 -0.0092483 -0.1077536 -0.1481736
in kB -5.0828323 -4.5625995 -4.8710383 -0.0148175 -0.1726404 -0.2374003
external PRESSURE = -4.8388233 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.183E+03 0.585E+02 0.370E+02 -.199E+03 -.664E+02 -.997E+00 0.155E+02 0.784E+01 0.155E-03 0.724E-04 0.139E-03
-.124E+03 -.446E+02 0.167E+03 0.127E+03 0.463E+02 -.186E+03 -.352E+01 -.159E+01 0.189E+02 0.120E-03 0.232E-03 -.446E-03
0.789E+02 0.584E+02 -.191E+03 -.757E+02 -.642E+02 0.211E+03 -.315E+01 0.568E+01 -.194E+02 -.375E-04 -.477E-04 0.692E-03
0.881E+02 -.156E+03 0.168E+02 -.999E+02 0.166E+03 -.252E+02 0.120E+02 -.941E+01 0.814E+01 -.157E-04 0.296E-03 0.370E-04
0.114E+03 0.141E+03 -.200E+02 -.116E+03 -.143E+03 0.197E+02 0.243E+01 0.234E+01 0.424E+00 -.676E-03 0.371E-03 0.820E-03
-.167E+03 0.800E+02 0.399E+02 0.170E+03 -.811E+02 -.398E+02 -.338E+01 0.106E+01 -.504E-01 0.491E-03 0.813E-03 -.350E-03
0.108E+03 -.909E+02 -.132E+03 -.109E+03 0.926E+02 0.134E+03 0.162E+01 -.167E+01 -.190E+01 0.136E-03 -.425E-03 0.857E-04
-.752E+02 -.154E+03 0.581E+02 0.770E+02 0.157E+03 -.587E+02 -.198E+01 -.319E+01 0.697E+00 0.536E-04 -.336E-03 -.114E-03
0.880E+01 0.411E+02 -.307E+02 -.875E+01 -.437E+02 0.326E+02 -.556E-01 0.259E+01 -.193E+01 -.521E-04 -.439E-04 0.614E-04
0.456E+02 0.156E+02 0.266E+02 -.481E+02 -.156E+02 -.286E+02 0.246E+01 0.541E-01 0.201E+01 -.638E-04 -.288E-05 0.296E-04
-.294E+02 0.261E+02 0.391E+02 0.306E+02 -.276E+02 -.417E+02 -.118E+01 0.152E+01 0.258E+01 0.450E-04 0.484E-05 -.623E-04
-.454E+02 0.816E+01 -.283E+02 0.475E+02 -.808E+01 0.306E+02 -.208E+01 -.701E-01 -.234E+01 0.565E-04 0.370E-04 0.312E-04
0.510E+02 -.162E+02 -.840E+01 -.541E+02 0.167E+02 0.810E+01 0.310E+01 -.607E+00 0.332E+00 -.571E-05 -.126E-04 0.481E-04
-.582E+01 -.241E+02 -.486E+02 0.700E+01 0.253E+02 0.512E+02 -.120E+01 -.120E+01 -.269E+01 0.516E-05 0.298E-05 0.364E-04
0.176E+01 -.132E+02 0.240E+02 0.176E+00 0.162E+02 -.276E+02 -.191E+01 -.302E+01 0.360E+01 0.156E-04 -.372E-04 0.541E-04
0.279E+01 -.324E+02 0.422E+02 -.357E+01 0.341E+02 -.448E+02 0.804E+00 -.174E+01 0.260E+01 0.209E-04 0.132E-04 -.185E-04
-.394E+02 -.325E+02 -.188E+02 0.416E+02 0.339E+02 0.205E+02 -.221E+01 -.141E+01 -.175E+01 -.290E-04 -.215E-05 -.741E-05
0.198E+02 0.338E+01 -.832E+01 -.218E+02 -.647E+01 0.120E+02 0.193E+01 0.306E+01 -.358E+01 0.564E-04 0.265E-04 0.129E-05
-----------------------------------------------------------------------------------------------
-.273E+01 -.791E+01 -.136E+02 -.178E-13 -.240E-13 0.657E-13 0.271E+01 0.790E+01 0.136E+02 0.276E-03 0.961E-03 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71540 2.17124 4.94378 0.190311 0.007673 -0.099608
5.66837 4.52502 4.00179 -0.047816 0.110617 0.013755
3.24153 3.49963 6.77924 -0.002358 -0.095749 -0.008685
3.73301 5.78905 5.42835 0.279536 0.107148 -0.280517
3.33875 2.15373 5.83061 -0.033257 0.101806 0.074445
6.05207 2.99009 4.44454 -0.031337 -0.117513 0.052472
2.99067 5.12365 6.72683 -0.097092 -0.015237 0.126742
5.09631 5.98180 4.51504 -0.125969 -0.104637 0.138651
3.36228 0.96682 6.71933 -0.002733 0.000463 0.035930
2.18616 2.13026 4.89204 -0.055713 -0.027646 -0.024199
6.59613 2.29064 3.25274 -0.022427 0.021711 0.009528
7.04213 3.02899 5.56266 -0.035999 0.015040 -0.037088
1.53750 5.40636 6.57659 0.004091 -0.010213 0.033689
3.55081 5.69177 7.98415 -0.017223 -0.004092 -0.025421
3.19957 8.99914 4.23112 0.024094 0.070921 -0.064200
4.73114 6.77922 3.31831 0.018659 -0.036984 0.006301
6.14230 6.64648 5.34308 -0.004481 0.012064 -0.008019
2.91674 8.55129 4.76036 -0.040287 -0.035375 0.056221
-----------------------------------------------------------------------------------
total drift: -0.012943 -0.007070 0.017493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3577733950 eV
energy without entropy= -91.3727698160 energy(sigma->0) = -91.36277220
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.236 2.972 0.005 4.213
3 1.237 2.970 0.005 4.212
4 1.235 2.975 0.005 4.215
5 0.673 0.958 0.306 1.937
6 0.671 0.954 0.305 1.930
7 0.673 0.959 0.309 1.941
8 0.672 0.950 0.300 1.922
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.796
User time (sec): 157.988
System time (sec): 0.808
Elapsed time (sec): 158.928
Maximum memory used (kb): 885100.
Average memory used (kb): N/A
Minor page faults: 175216
Major page faults: 0
Voluntary context switches: 2551