iterations/neb0_image04_iter75_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:58:36
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 0.468 0.230 0.485- 5 1.64 6 1.65
2 0.520 0.481 0.404- 6 1.64 8 1.65
3 0.325 0.362 0.676- 7 1.64 5 1.65
4 0.341 0.607 0.577- 18 0.96 7 1.65
5 0.331 0.231 0.575- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.586 0.336 0.438- 12 1.48 11 1.48 2 1.64 1 1.65
7 0.279 0.517 0.700- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.522 0.646 0.405- 17 1.50 16 1.50 15 1.50 2 1.65
9 0.330 0.112 0.664- 5 1.49
10 0.214 0.234 0.483- 5 1.49
11 0.651 0.279 0.317- 6 1.48
12 0.682 0.350 0.550- 6 1.48
13 0.131 0.529 0.700- 7 1.49
14 0.338 0.562 0.829- 7 1.49
15 0.397 0.729 0.393- 8 1.50
16 0.588 0.683 0.275- 8 1.50
17 0.605 0.695 0.519- 8 1.50
18 0.304 0.689 0.542- 4 0.96
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)
0.467543340 0.230436670 0.484763100
0.519621950 0.481135850 0.403588460
0.325008110 0.361807510 0.675539300
0.341234740 0.607228730 0.576857360
0.330673420 0.231480560 0.575105860
0.586067010 0.335528770 0.438034550
0.279261780 0.517287720 0.700057230
0.522145440 0.646380610 0.404509200
0.329561650 0.111994230 0.664021970
0.213539440 0.234218580 0.483160240
0.651033580 0.278521530 0.317286240
0.681824690 0.350253990 0.550200230
0.130629980 0.528873270 0.700019800
0.338172710 0.561954280 0.829176270
0.397080150 0.728711910 0.392569690
0.587553540 0.682747010 0.274916130
0.605065580 0.694751650 0.519144670
0.304069020 0.689205100 0.542107690
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)
0.46754334 0.23043667 0.48476310
0.51962195 0.48113585 0.40358846
0.32500811 0.36180751 0.67553930
0.34123474 0.60722873 0.57685736
0.33067342 0.23148056 0.57510586
0.58606701 0.33552877 0.43803455
0.27926178 0.51728772 0.70005723
0.52214544 0.64638061 0.40450920
0.32956165 0.11199423 0.66402197
0.21353944 0.23421858 0.48316024
0.65103358 0.27852153 0.31728624
0.68182469 0.35025399 0.55020023
0.13062998 0.52887327 0.70001980
0.33817271 0.56195428 0.82917627
0.39708015 0.72871191 0.39256969
0.58755354 0.68274701 0.27491613
0.60506558 0.69475165 0.51914467
0.30406902 0.68920510 0.54210769
position of ions in cartesian coordinates (Angst):
4.67543340 2.30436670 4.84763100
5.19621950 4.81135850 4.03588460
3.25008110 3.61807510 6.75539300
3.41234740 6.07228730 5.76857360
3.30673420 2.31480560 5.75105860
5.86067010 3.35528770 4.38034550
2.79261780 5.17287720 7.00057230
5.22145440 6.46380610 4.04509200
3.29561650 1.11994230 6.64021970
2.13539440 2.34218580 4.83160240
6.51033580 2.78521530 3.17286240
6.81824690 3.50253990 5.50200230
1.30629980 5.28873270 7.00019800
3.38172710 5.61954280 8.29176270
3.97080150 7.28711910 3.92569690
5.87553540 6.82747010 2.74916130
6.05065580 6.94751650 5.19144670
3.04069020 6.89205100 5.42107690
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3711220E+03 (-0.1431739E+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 = 1057.45262315
-Hartree energ DENC = -2849.61132454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29571995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01029866
eigenvalues EBANDS = -269.72954164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.12199626 eV
energy without entropy = 371.13229492 energy(sigma->0) = 371.12542914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3665563E+03 (-0.3537595E+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 = 1057.45262315
-Hartree energ DENC = -2849.61132454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29571995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00391778
eigenvalues EBANDS = -636.30005146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.56570287 eV
energy without entropy = 4.56178509 energy(sigma->0) = 4.56439694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1000737E+03 (-0.9976778E+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 = 1057.45262315
-Hartree energ DENC = -2849.61132454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29571995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02824344
eigenvalues EBANDS = -736.39803113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50795114 eV
energy without entropy = -95.53619458 energy(sigma->0) = -95.51736562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4256967E+01 (-0.4245747E+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 = 1057.45262315
-Hartree energ DENC = -2849.61132454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29571995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03617016
eigenvalues EBANDS = -740.66292479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.76491807 eV
energy without entropy = -99.80108823 energy(sigma->0) = -99.77697479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8160512E-01 (-0.8156722E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6755153 magnetization
Broyden mixing:
rms(total) = 0.22202E+01 rms(broyden)= 0.22191E+01
rms(prec ) = 0.27265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -2849.61132454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29571995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03579621
eigenvalues EBANDS = -740.74415596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.84652320 eV
energy without entropy = -99.88231940 energy(sigma->0) = -99.85845526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8488647E+01 (-0.3006775E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1217722 magnetization
Broyden mixing:
rms(total) = 0.11582E+01 rms(broyden)= 0.11579E+01
rms(prec ) = 0.12942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
1.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -2951.73612350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93222838
PAW double counting = 3102.92680240 -3041.33337365
entropy T*S EENTRO = 0.02178843
eigenvalues EBANDS = -635.25697262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35787621 eV
energy without entropy = -91.37966464 energy(sigma->0) = -91.36513902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8528479E+00 (-0.1725299E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0337021 magnetization
Broyden mixing:
rms(total) = 0.47895E+00 rms(broyden)= 0.47888E+00
rms(prec ) = 0.58811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
1.1271 1.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -2978.58854985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03654740
PAW double counting = 4727.15635133 -4665.69300574
entropy T*S EENTRO = 0.01784453
eigenvalues EBANDS = -609.52199035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50502833 eV
energy without entropy = -90.52287285 energy(sigma->0) = -90.51097650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3983943E+00 (-0.5582580E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0552119 magnetization
Broyden mixing:
rms(total) = 0.16515E+00 rms(broyden)= 0.16514E+00
rms(prec ) = 0.23005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.1893 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -2993.99999354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.27735738
PAW double counting = 5435.87662886 -5374.41979720
entropy T*S EENTRO = 0.01655926
eigenvalues EBANDS = -594.94516313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10663403 eV
energy without entropy = -90.12319329 energy(sigma->0) = -90.11215378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9393172E-01 (-0.1361988E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0590430 magnetization
Broyden mixing:
rms(total) = 0.43392E-01 rms(broyden)= 0.43368E-01
rms(prec ) = 0.90742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.4095 1.1095 1.1095 1.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3010.24163058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28779904
PAW double counting = 5724.02781679 -5662.62308768
entropy T*S EENTRO = 0.01480242
eigenvalues EBANDS = -579.56617665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01270231 eV
energy without entropy = -90.02750473 energy(sigma->0) = -90.01763645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9089346E-02 (-0.5489455E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0471965 magnetization
Broyden mixing:
rms(total) = 0.34128E-01 rms(broyden)= 0.34113E-01
rms(prec ) = 0.57959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
2.4135 2.4135 0.9385 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3020.23567677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69438445
PAW double counting = 5760.31504564 -5698.92580559
entropy T*S EENTRO = 0.01346981
eigenvalues EBANDS = -569.95280484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00361296 eV
energy without entropy = -90.01708277 energy(sigma->0) = -90.00810290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.4078684E-02 (-0.1191984E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0530856 magnetization
Broyden mixing:
rms(total) = 0.13012E-01 rms(broyden)= 0.13006E-01
rms(prec ) = 0.31155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
2.7318 2.1123 0.9644 1.3624 1.1824 1.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3021.18843778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60344721
PAW double counting = 5689.70669755 -5628.27011829
entropy T*S EENTRO = 0.01355036
eigenvalues EBANDS = -568.96060505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00769165 eV
energy without entropy = -90.02124201 energy(sigma->0) = -90.01220843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2524755E-02 (-0.3904143E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0543331 magnetization
Broyden mixing:
rms(total) = 0.12260E-01 rms(broyden)= 0.12258E-01
rms(prec ) = 0.22537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
2.7098 2.7098 0.9499 1.2239 1.2239 1.1364 1.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3023.86631174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69291083
PAW double counting = 5699.47698682 -5638.03546412
entropy T*S EENTRO = 0.01346157
eigenvalues EBANDS = -566.37957411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01021640 eV
energy without entropy = -90.02367797 energy(sigma->0) = -90.01470359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3896895E-02 (-0.1559671E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0524391 magnetization
Broyden mixing:
rms(total) = 0.64908E-02 rms(broyden)= 0.64891E-02
rms(prec ) = 0.13221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7583
4.0856 2.5098 2.2224 0.9343 1.0671 1.0671 1.0899 1.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3024.99981812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69088614
PAW double counting = 5690.04682336 -5628.60285573
entropy T*S EENTRO = 0.01313895
eigenvalues EBANDS = -565.25006224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01411329 eV
energy without entropy = -90.02725224 energy(sigma->0) = -90.01849294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3090532E-02 (-0.9732476E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0515949 magnetization
Broyden mixing:
rms(total) = 0.51030E-02 rms(broyden)= 0.51015E-02
rms(prec ) = 0.82096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7733
4.7405 2.5136 2.3808 1.1613 1.1613 1.1503 0.9069 0.9725 0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3026.34227622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72551409
PAW double counting = 5700.31065311 -5638.86659162
entropy T*S EENTRO = 0.01306791
eigenvalues EBANDS = -563.94534545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01720383 eV
energy without entropy = -90.03027174 energy(sigma->0) = -90.02155980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2646926E-02 (-0.3872655E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0513368 magnetization
Broyden mixing:
rms(total) = 0.33457E-02 rms(broyden)= 0.33450E-02
rms(prec ) = 0.51680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
5.8243 2.7320 2.2180 1.7174 1.0877 1.0877 1.1194 1.1194 0.9320 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3026.64195995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72668300
PAW double counting = 5698.71290562 -5637.27113456
entropy T*S EENTRO = 0.01312242
eigenvalues EBANDS = -563.64724164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01985075 eV
energy without entropy = -90.03297318 energy(sigma->0) = -90.02422489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1279658E-02 (-0.3741914E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0525925 magnetization
Broyden mixing:
rms(total) = 0.28752E-02 rms(broyden)= 0.28731E-02
rms(prec ) = 0.39928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9722
6.3026 3.2254 2.5770 1.9597 1.1205 1.1205 1.1781 1.1781 1.1870 0.9227
0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3026.50660525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71197807
PAW double counting = 5694.78221917 -5633.33785997
entropy T*S EENTRO = 0.01316278
eigenvalues EBANDS = -563.77179955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02113041 eV
energy without entropy = -90.03429319 energy(sigma->0) = -90.02551800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.8236766E-03 (-0.1864840E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0524216 magnetization
Broyden mixing:
rms(total) = 0.12938E-02 rms(broyden)= 0.12928E-02
rms(prec ) = 0.17067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9635
6.7876 3.4763 2.5275 2.1730 1.0979 1.0979 1.4091 1.1457 1.1457 0.9443
0.9443 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3026.55916255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71259005
PAW double counting = 5697.63074628 -5636.18730877
entropy T*S EENTRO = 0.01309916
eigenvalues EBANDS = -563.71969261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02195409 eV
energy without entropy = -90.03505325 energy(sigma->0) = -90.02632047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2211944E-03 (-0.3145948E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0523551 magnetization
Broyden mixing:
rms(total) = 0.66128E-03 rms(broyden)= 0.66102E-03
rms(prec ) = 0.89420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0680
7.3213 4.1487 2.5867 2.5867 1.8622 1.0843 1.0843 1.1545 1.1545 1.0469
1.0469 0.9032 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3026.52450933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71073748
PAW double counting = 5697.62371781 -5636.18025444
entropy T*S EENTRO = 0.01312042
eigenvalues EBANDS = -563.75276157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02217528 eV
energy without entropy = -90.03529570 energy(sigma->0) = -90.02654876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 494
total energy-change (2. order) :-0.1539979E-03 (-0.2614530E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0522128 magnetization
Broyden mixing:
rms(total) = 0.38414E-03 rms(broyden)= 0.38388E-03
rms(prec ) = 0.48799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
7.4476 4.2584 2.5840 2.4798 1.8201 1.0821 1.0821 1.1578 1.1578 1.0616
1.0616 0.9218 0.9218 0.7173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3026.51352791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71078539
PAW double counting = 5698.62541716 -5637.18198681
entropy T*S EENTRO = 0.01312737
eigenvalues EBANDS = -563.76391883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02232928 eV
energy without entropy = -90.03545665 energy(sigma->0) = -90.02670507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1314694E-04 (-0.1576889E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0522088 magnetization
Broyden mixing:
rms(total) = 0.27891E-03 rms(broyden)= 0.27889E-03
rms(prec ) = 0.36167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0703
7.6803 4.5576 2.5706 2.3388 2.3388 2.0863 1.0995 1.0995 1.1732 1.1732
1.0842 1.0842 0.9553 0.9553 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3026.51544964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71083891
PAW double counting = 5698.54976921 -5637.10633398
entropy T*S EENTRO = 0.01312281
eigenvalues EBANDS = -563.76206408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02234243 eV
energy without entropy = -90.03546524 energy(sigma->0) = -90.02671670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.4146658E-04 (-0.7014396E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0522702 magnetization
Broyden mixing:
rms(total) = 0.22628E-03 rms(broyden)= 0.22614E-03
rms(prec ) = 0.29335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
7.7789 4.6641 2.8320 2.4262 2.3218 1.6621 1.0852 1.0852 1.1493 1.1493
1.1009 1.1009 0.9540 0.9540 0.8046 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3026.51456502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71075573
PAW double counting = 5697.98652850 -5636.54299423
entropy T*S EENTRO = 0.01311673
eigenvalues EBANDS = -563.76299995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02238389 eV
energy without entropy = -90.03550062 energy(sigma->0) = -90.02675614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1467842E-05 (-0.9579260E-07)
number of electron 49.9999996 magnetization
augmentation part 2.0522702 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.45262315
-Hartree energ DENC = -3026.51657929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71096351
PAW double counting = 5698.14905722 -5636.70555085
entropy T*S EENTRO = 0.01312054
eigenvalues EBANDS = -563.76117084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02238536 eV
energy without entropy = -90.03550590 energy(sigma->0) = -90.02675887
--------------------------------------------------------------------------------------------------------
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 -79.5966 2 -79.4557 3 -79.7526 4 -80.0680 5 -93.1161
6 -93.0096 7 -93.1949 8 -92.6010 9 -39.6463 10 -39.6387
11 -39.6025 12 -39.5585 13 -39.7754 14 -39.6905 15 -39.6496
16 -38.9913 17 -39.4378 18 -44.3941
E-fermi : -5.5780 XC(G=0): -2.6155 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5989 2.00000
2 -24.0155 2.00000
3 -23.6453 2.00000
4 -23.2486 2.00000
5 -14.1978 2.00000
6 -13.4154 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.663 -16.740 -0.049 -0.022 0.010 0.061 0.027 -0.013
-16.740 20.540 0.062 0.028 -0.013 -0.078 -0.035 0.017
-0.049 0.062 -10.242 0.015 -0.041 12.650 -0.020 0.055
-0.022 0.028 0.015 -10.237 0.062 -0.020 12.643 -0.084
0.010 -0.013 -0.041 0.062 -10.315 0.055 -0.084 12.747
0.061 -0.078 12.650 -0.020 0.055 -15.543 0.027 -0.073
0.027 -0.035 -0.020 12.643 -0.084 0.027 -15.533 0.112
-0.013 0.017 0.055 -0.084 12.747 -0.073 0.112 -15.674
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.170 0.075 -0.038 0.069 0.030 -0.015
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0.170 0.158 2.284 -0.033 0.080 0.294 -0.022 0.056
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-0.015 -0.007 0.056 -0.085 0.394 0.016 -0.024 0.072
------------------------ 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 -65.29577 1235.76896 -113.02271 -61.29867 -111.11404 -689.35603
Hartree 709.32022 1615.76286 701.43586 -31.86722 -58.73352 -492.40844
E(xc) -204.51226 -203.56003 -204.57986 -0.07121 -0.24180 -0.50885
Local -1231.99530 -3393.34555 -1183.56564 85.29399 160.16228 1170.05500
n-local 15.00475 15.85030 16.19885 -1.43640 0.09983 0.99938
augment 7.96377 5.97312 8.11583 0.67238 0.52379 0.30750
Kinetic 760.09121 712.58308 766.23097 9.48937 8.80390 9.64911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8903295 -3.4342134 -1.6536445 0.7822432 -0.4995526 -1.2623224
in kB -3.0286430 -5.5022189 -2.6494318 1.2532923 -0.8003718 -2.0224644
external PRESSURE = -3.7267645 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
-----------------------------------------------------------------------------------------------
-.488E+02 0.199E+03 0.672E+02 0.531E+02 -.219E+03 -.761E+02 -.419E+01 0.199E+02 0.888E+01 -.687E-04 0.308E-03 0.465E-04
-.499E+02 -.357E+02 0.140E+03 0.371E+02 0.325E+02 -.147E+03 0.126E+02 0.320E+01 0.697E+01 0.295E-03 0.222E-03 -.153E-03
0.530E+02 0.719E+02 -.173E+03 -.450E+02 -.779E+02 0.188E+03 -.805E+01 0.619E+01 -.150E+02 -.439E-03 -.426E-04 -.135E-03
0.414E+02 -.136E+03 -.112E+02 -.152E+02 0.119E+03 0.181E+01 -.260E+02 0.162E+02 0.956E+01 0.583E-04 -.123E-03 0.213E-03
0.113E+03 0.144E+03 -.108E+02 -.116E+03 -.146E+03 0.105E+02 0.243E+01 0.222E+01 0.444E+00 -.837E-03 -.142E-03 0.346E-03
-.172E+03 0.615E+02 0.460E+02 0.176E+03 -.619E+02 -.457E+02 -.398E+01 0.427E+00 -.335E+00 0.330E-03 0.114E-02 -.460E-03
0.107E+03 -.660E+02 -.147E+03 -.109E+03 0.678E+02 0.149E+03 0.205E+01 -.203E+01 -.204E+01 -.157E-03 0.827E-04 0.164E-03
-.516E+02 -.147E+03 0.594E+02 0.557E+02 0.152E+03 -.618E+02 -.354E+01 -.494E+01 0.207E+01 0.223E-04 -.573E-03 -.131E-03
0.951E+01 0.425E+02 -.282E+02 -.950E+01 -.450E+02 0.300E+02 0.205E-01 0.252E+01 -.192E+01 -.846E-04 -.280E-04 -.184E-04
0.458E+02 0.160E+02 0.269E+02 -.483E+02 -.159E+02 -.289E+02 0.247E+01 -.572E-01 0.196E+01 -.374E-04 -.210E-04 0.466E-04
-.324E+02 0.217E+02 0.394E+02 0.338E+02 -.229E+02 -.420E+02 -.140E+01 0.123E+01 0.261E+01 0.473E-04 0.139E-04 -.160E-04
-.468E+02 0.395E+01 -.281E+02 0.490E+02 -.361E+01 0.306E+02 -.205E+01 -.309E+00 -.242E+01 0.424E-04 0.396E-04 -.564E-04
0.509E+02 -.959E+01 -.138E+02 -.540E+02 0.982E+01 0.138E+02 0.313E+01 -.229E+00 -.545E-02 0.166E-04 -.176E-04 0.382E-04
-.667E+01 -.189E+02 -.489E+02 0.792E+01 0.198E+02 0.517E+02 -.128E+01 -.962E+00 -.277E+01 -.496E-04 0.165E-04 -.650E-05
0.209E+02 -.373E+02 0.249E+02 -.232E+02 0.388E+02 -.255E+02 0.235E+01 -.171E+01 0.391E+00 0.105E-03 -.192E-05 -.175E-04
-.217E+02 -.223E+02 0.385E+02 0.232E+02 0.231E+02 -.411E+02 -.128E+01 -.745E+00 0.264E+01 -.304E-04 -.158E-04 0.628E-04
-.351E+02 -.287E+02 -.219E+02 0.368E+02 0.298E+02 0.242E+02 -.172E+01 -.989E+00 -.236E+01 -.648E-04 -.205E-04 -.920E-04
0.487E+02 -.927E+02 0.291E+02 -.520E+02 0.100E+03 -.322E+02 0.307E+01 -.723E+01 0.325E+01 0.314E-05 0.780E-04 -.107E-04
-----------------------------------------------------------------------------------------------
0.254E+02 -.326E+02 -.119E+02 0.711E-14 -.142E-13 0.000E+00 -.254E+02 0.326E+02 0.119E+02 -.849E-03 0.917E-03 -.179E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67543 2.30437 4.84763 0.079185 0.062289 -0.013372
5.19622 4.81136 4.03588 -0.158533 0.004834 -0.125516
3.25008 3.61808 6.75539 -0.000440 0.182174 0.021578
3.41235 6.07229 5.76857 0.125484 -0.143106 0.195241
3.30673 2.31481 5.75106 -0.087652 -0.041736 0.097973
5.86067 3.35529 4.38035 -0.242397 0.097432 0.003155
2.79262 5.17288 7.00057 -0.173084 -0.227649 0.329383
5.22145 6.46381 4.04509 0.559223 0.180520 -0.392036
3.29562 1.11994 6.64022 0.031290 -0.020945 -0.115462
2.13539 2.34219 4.83160 -0.027254 -0.017363 0.007991
6.51034 2.78522 3.17286 -0.027049 -0.009610 -0.024058
6.81825 3.50254 5.50200 0.140294 0.038861 0.088630
1.30630 5.28873 7.00020 -0.027902 -0.003757 0.020686
3.38173 5.61954 8.29176 -0.025865 -0.068513 0.004945
3.97080 7.28712 3.92570 0.019251 -0.186912 -0.148197
5.87554 6.82747 2.74916 0.223482 -0.013875 0.026712
6.05066 6.94752 5.19145 -0.104684 0.036013 -0.066179
3.04069 6.89205 5.42108 -0.303349 0.131342 0.088525
-----------------------------------------------------------------------------------
total drift: 0.010830 0.011315 -0.014570
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0223853601 eV
energy without entropy= -90.0355059028 energy(sigma->0) = -90.02675887
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.212
2 1.231 2.979 0.005 4.215
3 1.235 2.976 0.005 4.216
4 1.243 2.972 0.010 4.224
5 0.672 0.956 0.306 1.934
6 0.671 0.957 0.307 1.934
7 0.674 0.964 0.304 1.942
8 0.678 0.956 0.210 1.844
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.210
User time (sec): 158.438
System time (sec): 0.772
Elapsed time (sec): 159.438
Maximum memory used (kb): 890028.
Average memory used (kb): N/A
Minor page faults: 171080
Major page faults: 0
Voluntary context switches: 2787