./iterations/neb0_image08_iter190_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 05:21:21
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 0.590 0.458 0.413- 8 1.64 6 1.64
3 0.313 0.348 0.679- 5 1.65 7 1.65
4 0.377 0.568 0.538- 7 1.64 8 1.64
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.299 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.513 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.097 0.660- 5 1.48
10 0.218 0.221 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.48
12 0.708 0.290 0.563- 6 1.49
13 0.157 0.550 0.662- 7 1.49
14 0.363 0.568 0.794- 7 1.49
15 0.314 0.899 0.470- 18 0.75
16 0.471 0.661 0.322- 8 1.48
17 0.604 0.685 0.528- 8 1.49
18 0.272 0.839 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)
0.471187320 0.227790020 0.493251680
0.589727680 0.457690650 0.413374200
0.313475710 0.348065780 0.679019790
0.377166750 0.568003530 0.538049160
0.329955260 0.220255000 0.576528770
0.612162030 0.299133640 0.450019310
0.300590450 0.512254870 0.671519850
0.512693390 0.597545950 0.449846390
0.331184360 0.097291900 0.659588880
0.218388790 0.221151410 0.477893920
0.663657250 0.231383700 0.328471840
0.708099570 0.290310160 0.563469450
0.157067760 0.550223870 0.662043950
0.363464680 0.567938370 0.794204370
0.314119970 0.898924900 0.469985330
0.471062530 0.660870810 0.322369800
0.604442020 0.684919770 0.527632590
0.271640740 0.838763530 0.453788490
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)
0.47118732 0.22779002 0.49325168
0.58972768 0.45769065 0.41337420
0.31347571 0.34806578 0.67901979
0.37716675 0.56800353 0.53804916
0.32995526 0.22025500 0.57652877
0.61216203 0.29913364 0.45001931
0.30059045 0.51225487 0.67151985
0.51269339 0.59754595 0.44984639
0.33118436 0.09729190 0.65958888
0.21838879 0.22115141 0.47789392
0.66365725 0.23138370 0.32847184
0.70809957 0.29031016 0.56346945
0.15706776 0.55022387 0.66204395
0.36346468 0.56793837 0.79420437
0.31411997 0.89892490 0.46998533
0.47106253 0.66087081 0.32236980
0.60444202 0.68491977 0.52763259
0.27164074 0.83876353 0.45378849
position of ions in cartesian coordinates (Angst):
4.71187320 2.27790020 4.93251680
5.89727680 4.57690650 4.13374200
3.13475710 3.48065780 6.79019790
3.77166750 5.68003530 5.38049160
3.29955260 2.20255000 5.76528770
6.12162030 2.99133640 4.50019310
3.00590450 5.12254870 6.71519850
5.12693390 5.97545950 4.49846390
3.31184360 0.97291900 6.59588880
2.18388790 2.21151410 4.77893920
6.63657250 2.31383700 3.28471840
7.08099570 2.90310160 5.63469450
1.57067760 5.50223870 6.62043950
3.63464680 5.67938370 7.94204370
3.14119970 8.98924900 4.69985330
4.71062530 6.60870810 3.22369800
6.04442020 6.84919770 5.27632590
2.71640740 8.38763530 4.53788490
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4060 (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) : 0.3744029E+03 (-0.1428364E+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 = 1075.54584149
-Hartree energ DENC = -2866.18136602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09530580
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00882411
eigenvalues EBANDS = -267.79052896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.40289440 eV
energy without entropy = 374.39407029 energy(sigma->0) = 374.39995303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3707919E+03 (-0.3585090E+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 = 1075.54584149
-Hartree energ DENC = -2866.18136602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09530580
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00175911
eigenvalues EBANDS = -638.57534915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.61100921 eV
energy without entropy = 3.60925010 energy(sigma->0) = 3.61042284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002897E+03 (-0.9998587E+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 = 1075.54584149
-Hartree energ DENC = -2866.18136602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09530580
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01447875
eigenvalues EBANDS = -738.87775263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67867463 eV
energy without entropy = -96.69315338 energy(sigma->0) = -96.68350088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4594070E+01 (-0.4581904E+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 = 1075.54584149
-Hartree energ DENC = -2866.18136602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09530580
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01805027
eigenvalues EBANDS = -743.47539370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27274418 eV
energy without entropy = -101.29079445 energy(sigma->0) = -101.27876093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9010143E-01 (-0.9004618E-01)
number of electron 50.0000074 magnetization
augmentation part 2.7045776 magnetization
Broyden mixing:
rms(total) = 0.22772E+01 rms(broyden)= 0.22763E+01
rms(prec ) = 0.27800E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -2866.18136602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09530580
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01770088
eigenvalues EBANDS = -743.56514574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36284560 eV
energy without entropy = -101.38054649 energy(sigma->0) = -101.36874590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8702427E+01 (-0.3094491E+01)
number of electron 50.0000066 magnetization
augmentation part 2.1371145 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11912E+01
rms(prec ) = 0.13238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -2968.35473008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94619315
PAW double counting = 3166.50380927 -3104.90500082
entropy T*S EENTRO = 0.02061931
eigenvalues EBANDS = -638.05230169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66041818 eV
energy without entropy = -92.68103749 energy(sigma->0) = -92.66729128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8708731E+00 (-0.1736077E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0501056 magnetization
Broyden mixing:
rms(total) = 0.47968E+00 rms(broyden)= 0.47961E+00
rms(prec ) = 0.58296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.1167 1.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -2995.09334843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14891571
PAW double counting = 4899.52865028 -4838.06323516
entropy T*S EENTRO = 0.01743999
eigenvalues EBANDS = -612.50896015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78954509 eV
energy without entropy = -91.80698508 energy(sigma->0) = -91.79535842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3749984E+00 (-0.5413889E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0688829 magnetization
Broyden mixing:
rms(total) = 0.16209E+00 rms(broyden)= 0.16208E+00
rms(prec ) = 0.22054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1936 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3010.66739131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45220908
PAW double counting = 5675.41892612 -5613.96654444
entropy T*S EENTRO = 0.01514696
eigenvalues EBANDS = -597.84788580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41454671 eV
energy without entropy = -91.42969367 energy(sigma->0) = -91.41959569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8024748E-01 (-0.1318315E-01)
number of electron 50.0000065 magnetization
augmentation part 2.0714483 magnetization
Broyden mixing:
rms(total) = 0.41947E-01 rms(broyden)= 0.41926E-01
rms(prec ) = 0.84241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
2.4358 1.1000 1.1000 1.6733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3026.29565547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45184337
PAW double counting = 5977.39261780 -5915.99330823
entropy T*S EENTRO = 0.01502333
eigenvalues EBANDS = -583.08581271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33429923 eV
energy without entropy = -91.34932256 energy(sigma->0) = -91.33930701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7980206E-02 (-0.4441365E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0607775 magnetization
Broyden mixing:
rms(total) = 0.30147E-01 rms(broyden)= 0.30135E-01
rms(prec ) = 0.52452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
2.4995 2.4995 0.9538 1.1680 1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3036.14056821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84196791
PAW double counting = 5992.49655748 -5931.11261727
entropy T*S EENTRO = 0.01546739
eigenvalues EBANDS = -573.60811901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32631903 eV
energy without entropy = -91.34178641 energy(sigma->0) = -91.33147482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4752394E-02 (-0.1313173E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0680759 magnetization
Broyden mixing:
rms(total) = 0.14297E-01 rms(broyden)= 0.14289E-01
rms(prec ) = 0.29202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
2.8284 1.9606 1.9606 0.9479 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3037.30087373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74597453
PAW double counting = 5910.63239446 -5849.20079635
entropy T*S EENTRO = 0.01541708
eigenvalues EBANDS = -572.40418009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33107142 eV
energy without entropy = -91.34648850 energy(sigma->0) = -91.33621045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2977081E-02 (-0.2761546E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0682080 magnetization
Broyden mixing:
rms(total) = 0.10446E-01 rms(broyden)= 0.10445E-01
rms(prec ) = 0.18558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7850
3.6026 2.4864 2.1328 1.1605 1.1605 1.0031 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3040.27156966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84987684
PAW double counting = 5931.53495586 -5870.10206148
entropy T*S EENTRO = 0.01543014
eigenvalues EBANDS = -569.54167288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33404850 eV
energy without entropy = -91.34947864 energy(sigma->0) = -91.33919188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3493998E-02 (-0.1717059E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0655513 magnetization
Broyden mixing:
rms(total) = 0.44972E-02 rms(broyden)= 0.44932E-02
rms(prec ) = 0.88071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8308
4.0519 2.3447 2.3447 1.5079 0.9494 1.0993 1.1744 1.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3041.95031707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87000727
PAW double counting = 5932.11695028 -5870.68567254
entropy T*S EENTRO = 0.01549222
eigenvalues EBANDS = -567.88499534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33754250 eV
energy without entropy = -91.35303472 energy(sigma->0) = -91.34270657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3521697E-02 (-0.8788342E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0665168 magnetization
Broyden mixing:
rms(total) = 0.36303E-02 rms(broyden)= 0.36278E-02
rms(prec ) = 0.57544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
5.4305 2.6587 2.3182 1.6091 1.0894 1.0894 0.9204 1.0226 1.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3042.32229671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86112025
PAW double counting = 5933.04112258 -5871.60849494
entropy T*S EENTRO = 0.01549558
eigenvalues EBANDS = -567.50900364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34106420 eV
energy without entropy = -91.35655978 energy(sigma->0) = -91.34622939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8922621E-03 (-0.1954023E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0656726 magnetization
Broyden mixing:
rms(total) = 0.29877E-02 rms(broyden)= 0.29870E-02
rms(prec ) = 0.44557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8703
5.7379 2.7108 2.1657 1.8940 1.1396 1.1396 0.9479 0.9479 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3042.56506350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86966653
PAW double counting = 5936.41599047 -5874.98606900
entropy T*S EENTRO = 0.01550780
eigenvalues EBANDS = -567.27298144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34195646 eV
energy without entropy = -91.35746425 energy(sigma->0) = -91.34712572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.9603787E-03 (-0.2178107E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0660575 magnetization
Broyden mixing:
rms(total) = 0.13156E-02 rms(broyden)= 0.13131E-02
rms(prec ) = 0.23774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9827
6.7422 3.1372 2.5280 1.9770 1.1630 1.1630 1.1723 0.9523 0.9523 1.0110
1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3042.49386887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86151859
PAW double counting = 5932.47810552 -5871.04631757
entropy T*S EENTRO = 0.01549131
eigenvalues EBANDS = -567.33883850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34291684 eV
energy without entropy = -91.35840814 energy(sigma->0) = -91.34808060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7245500E-03 (-0.6651981E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0661149 magnetization
Broyden mixing:
rms(total) = 0.13124E-02 rms(broyden)= 0.13123E-02
rms(prec ) = 0.17615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9948
7.0093 3.4330 2.5401 2.1478 1.7337 1.1473 1.1473 0.9556 0.9556 0.9134
0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3042.49892938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86061364
PAW double counting = 5932.99820710 -5871.56654874
entropy T*S EENTRO = 0.01548843
eigenvalues EBANDS = -567.33346512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34364139 eV
energy without entropy = -91.35912981 energy(sigma->0) = -91.34880420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2628312E-03 (-0.3338130E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0662340 magnetization
Broyden mixing:
rms(total) = 0.87021E-03 rms(broyden)= 0.86993E-03
rms(prec ) = 0.11173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0715
7.2913 4.1756 2.5736 2.5736 1.7834 1.0171 1.0171 1.1757 1.1757 1.2222
1.0395 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3042.44413501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85777369
PAW double counting = 5931.46191312 -5870.02956900
entropy T*S EENTRO = 0.01549053
eigenvalues EBANDS = -567.38637023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34390422 eV
energy without entropy = -91.35939474 energy(sigma->0) = -91.34906773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1164107E-03 (-0.2551160E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0659940 magnetization
Broyden mixing:
rms(total) = 0.50865E-03 rms(broyden)= 0.50800E-03
rms(prec ) = 0.66380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0536
7.6544 4.4635 2.6700 2.4727 1.8421 1.0321 1.0321 1.4216 1.1731 1.1731
1.0074 1.0074 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3042.45776946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85882331
PAW double counting = 5932.24606787 -5870.81436600
entropy T*S EENTRO = 0.01549309
eigenvalues EBANDS = -567.37326212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34402063 eV
energy without entropy = -91.35951372 energy(sigma->0) = -91.34918499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1945918E-04 (-0.3280782E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0659776 magnetization
Broyden mixing:
rms(total) = 0.31572E-03 rms(broyden)= 0.31568E-03
rms(prec ) = 0.40738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0287
7.7254 4.6083 2.6185 2.6185 1.9580 1.0748 1.0748 1.4022 1.1349 1.1349
1.1428 1.1428 0.9223 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3042.46266771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85924669
PAW double counting = 5932.53546127 -5871.10375317
entropy T*S EENTRO = 0.01549094
eigenvalues EBANDS = -567.36881079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34404009 eV
energy without entropy = -91.35953103 energy(sigma->0) = -91.34920374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1563858E-04 (-0.4275158E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0659846 magnetization
Broyden mixing:
rms(total) = 0.14152E-03 rms(broyden)= 0.14110E-03
rms(prec ) = 0.18690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0345
7.9130 4.8453 2.8894 2.5928 1.8416 1.8416 1.0747 1.0747 1.2578 1.2578
1.1563 1.1563 0.9343 0.9343 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3042.46067548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85924714
PAW double counting = 5932.46520487 -5871.03349505
entropy T*S EENTRO = 0.01549092
eigenvalues EBANDS = -567.37082081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34405573 eV
energy without entropy = -91.35954665 energy(sigma->0) = -91.34921937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5326018E-05 (-0.9035822E-07)
number of electron 50.0000065 magnetization
augmentation part 2.0659846 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.54584149
-Hartree energ DENC = -3042.46043848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85918059
PAW double counting = 5932.37096732 -5870.93925933
entropy T*S EENTRO = 0.01549097
eigenvalues EBANDS = -567.37099480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34406105 eV
energy without entropy = -91.35955202 energy(sigma->0) = -91.34922471
--------------------------------------------------------------------------------------------------------
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 -79.7298 2 -79.7099 3 -79.6869 4 -79.7856 5 -93.1455
6 -93.1420 7 -93.1574 8 -93.1557 9 -39.7041 10 -39.6646
11 -39.6882 12 -39.6344 13 -39.6880 14 -39.6944 15 -40.4406
16 -39.6729 17 -39.6964 18 -40.4418
E-fermi : -5.7140 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3468 2.00000
2 -23.8199 2.00000
3 -23.7995 2.00000
4 -23.2587 2.00000
5 -14.3266 2.00000
6 -13.1884 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.773 -0.031 -0.019 -0.000 0.039 0.024 0.001
-16.773 20.582 0.039 0.025 0.001 -0.050 -0.031 -0.001
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-0.019 0.025 0.011 -10.255 0.062 -0.015 12.668 -0.082
-0.000 0.001 -0.038 0.062 -10.363 0.051 -0.082 12.813
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0.001 -0.001 0.051 -0.082 12.813 -0.068 0.111 -15.764
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.109 0.066 0.001 0.044 0.027 0.000
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0.001 0.001 0.076 -0.120 2.494 0.052 -0.084 0.429
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0.000 0.000 0.052 -0.084 0.429 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 239.46347 1165.50019 -329.41986 -19.15970 -43.59385 -731.83967
Hartree 911.39484 1629.40368 501.65831 -23.52676 -33.36946 -475.34125
E(xc) -204.53609 -204.07035 -204.93087 0.10742 -0.00180 -0.60715
Local -1726.61992 -3353.78532 -763.38093 46.74494 76.92973 1183.78757
n-local 14.53332 14.24391 15.43966 -0.69207 0.14150 0.73426
augment 7.58713 7.04763 7.99873 -0.02369 0.00035 0.77508
Kinetic 747.69124 731.81173 762.26291 -3.58034 -0.14959 22.41816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9529694 -2.3154641 -2.8390008 -0.1301931 -0.0431258 -0.0730030
in kB -4.7311806 -3.7097841 -4.5485827 -0.2085924 -0.0690951 -0.1169638
external PRESSURE = -4.3298491 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.177E+03 0.630E+02 0.291E+02 -.190E+03 -.709E+02 0.141E+00 0.126E+02 0.790E+01 0.647E-04 -.181E-03 0.124E-03
-.159E+03 -.518E+02 0.139E+03 0.170E+03 0.550E+02 -.154E+03 -.106E+02 -.329E+01 0.146E+02 0.200E-03 0.238E-03 -.305E-03
0.953E+02 0.640E+02 -.195E+03 -.957E+02 -.710E+02 0.216E+03 0.505E+00 0.704E+01 -.212E+02 -.186E-03 -.313E-04 0.494E-03
0.892E+02 -.147E+03 0.258E+02 -.101E+03 0.152E+03 -.353E+02 0.115E+02 -.532E+01 0.935E+01 -.145E-03 0.301E-03 0.215E-04
0.113E+03 0.142E+03 -.704E+01 -.115E+03 -.144E+03 0.686E+01 0.262E+01 0.227E+01 0.190E+00 -.446E-03 0.134E-03 0.548E-03
-.163E+03 0.898E+02 0.375E+02 0.166E+03 -.913E+02 -.373E+02 -.318E+01 0.150E+01 -.145E+00 0.362E-03 0.478E-03 -.197E-03
0.102E+03 -.986E+02 -.133E+03 -.103E+03 0.100E+03 0.135E+03 0.136E+01 -.187E+01 -.213E+01 0.181E-03 -.119E-03 -.108E-03
-.641E+02 -.160E+03 0.651E+02 0.654E+02 0.163E+03 -.661E+02 -.137E+01 -.300E+01 0.104E+01 -.168E-03 -.217E-03 0.815E-04
0.924E+01 0.423E+02 -.283E+02 -.923E+01 -.450E+02 0.301E+02 -.308E-01 0.266E+01 -.181E+01 -.334E-04 -.561E-04 0.589E-04
0.443E+02 0.150E+02 0.292E+02 -.466E+02 -.150E+02 -.313E+02 0.237E+01 -.164E-01 0.210E+01 -.504E-04 -.627E-05 0.188E-04
-.283E+02 0.266E+02 0.398E+02 0.294E+02 -.280E+02 -.424E+02 -.112E+01 0.146E+01 0.264E+01 0.328E-04 -.151E-04 -.652E-04
-.438E+02 0.121E+02 -.295E+02 0.458E+02 -.124E+02 0.320E+02 -.204E+01 0.184E+00 -.241E+01 0.500E-04 0.261E-04 0.421E-04
0.495E+02 -.192E+02 -.995E+01 -.526E+02 0.200E+02 0.972E+01 0.308E+01 -.811E+00 0.193E+00 -.394E-05 -.148E-05 0.455E-04
-.810E+01 -.244E+02 -.484E+02 0.947E+01 0.255E+02 0.510E+02 -.134E+01 -.119E+01 -.264E+01 0.123E-04 0.238E-04 0.393E-04
-.195E+01 -.165E+02 0.207E+01 0.470E+01 0.204E+02 -.103E+01 -.281E+01 -.398E+01 -.107E+01 0.305E-04 -.199E-04 0.261E-04
0.540E+01 -.298E+02 0.452E+02 -.632E+01 0.311E+02 -.480E+02 0.904E+00 -.137E+01 0.278E+01 0.975E-05 0.237E-04 -.295E-04
-.349E+02 -.372E+02 -.168E+02 0.369E+02 0.391E+02 0.185E+02 -.196E+01 -.187E+01 -.165E+01 -.361E-04 0.158E-04 0.836E-05
0.243E+02 0.617E+01 0.119E+02 -.270E+02 -.101E+02 -.130E+02 0.283E+01 0.400E+01 0.108E+01 0.569E-04 0.866E-05 0.307E-04
-----------------------------------------------------------------------------------------------
-.816E+00 -.900E+01 -.877E+01 -.497E-13 -.320E-13 0.266E-13 0.838E+00 0.901E+01 0.878E+01 -.693E-04 0.604E-03 0.834E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71187 2.27790 4.93252 -0.048979 -0.055021 -0.007668
5.89728 4.57691 4.13374 0.030224 -0.080355 -0.011947
3.13476 3.48066 6.79020 0.012442 0.061109 -0.013713
3.77167 5.68004 5.38049 0.044972 0.122939 -0.116525
3.29955 2.20255 5.76529 0.032256 -0.001827 0.007075
6.12162 2.99134 4.50019 0.048871 0.033008 0.005143
3.00590 5.12255 6.71520 -0.070615 -0.075456 0.147819
5.12693 5.97546 4.49846 -0.075004 0.043116 -0.019847
3.31184 0.97292 6.59589 -0.018793 -0.020088 0.003680
2.18389 2.21151 4.77894 -0.001202 -0.030582 -0.004798
6.63657 2.31384 3.28472 -0.013987 -0.019109 -0.007220
7.08100 2.90310 5.63469 0.021260 -0.029640 0.023677
1.57068 5.50224 6.62044 0.016276 0.001663 -0.040475
3.63465 5.67938 7.94204 0.023152 -0.002562 0.010214
3.14120 8.98925 4.69985 -0.062316 -0.070451 -0.023058
4.71063 6.60871 3.22370 -0.017880 0.022824 -0.013623
6.04442 6.84920 5.27633 0.027655 0.016430 0.044584
2.71641 8.38764 4.53788 0.051669 0.084001 0.016681
-----------------------------------------------------------------------------------
total drift: 0.021191 0.017074 0.002836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3440610522 eV
energy without entropy= -91.3595520178 energy(sigma->0) = -91.34922471
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.220
2 1.235 2.978 0.005 4.218
3 1.239 2.966 0.005 4.211
4 1.234 2.981 0.005 4.219
5 0.672 0.956 0.306 1.935
6 0.671 0.957 0.310 1.938
7 0.673 0.958 0.307 1.939
8 0.672 0.958 0.309 1.939
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 0.153
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 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.16
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): 158.208
User time (sec): 157.268
System time (sec): 0.940
Elapsed time (sec): 158.390
Maximum memory used (kb): 887224.
Average memory used (kb): N/A
Minor page faults: 142688
Major page faults: 0
Voluntary context switches: 2434