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 2024.08.23 09:03:22
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 08Apr2002
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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.361 0.467 0.473- 2 1.65 3 1.66 5 1.86 7 1.87
2 0.428 0.509 0.522- 4 1.43 1 1.65
3 0.348 0.363 0.505- 6 1.42 1 1.66
4 0.496 0.510 0.494- 20 1.10 8 1.10 9 1.10 2 1.43
5 0.289 0.537 0.507- 11 1.10 13 1.10 12 1.10 1 1.86
6 0.372 0.319 0.583- 15 1.10 14 1.10 16 1.11 3 1.42
7 0.370 0.461 0.349- 19 1.10 17 1.10 18 1.10 1 1.87
8 0.525 0.460 0.533- 4 1.10
9 0.501 0.493 0.423- 4 1.10
10 0.746 0.552 0.409-
11 0.243 0.507 0.480- 5 1.10
12 0.283 0.540 0.580- 5 1.10
13 0.293 0.605 0.482- 5 1.10
14 0.380 0.248 0.567- 6 1.10
15 0.419 0.348 0.606- 6 1.10
16 0.335 0.323 0.638- 6 1.11
17 0.377 0.528 0.319- 7 1.10
18 0.413 0.419 0.329- 7 1.10
19 0.325 0.431 0.319- 7 1.10
20 0.517 0.577 0.506- 4 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.361263490 0.466990460 0.472782870
0.427940470 0.509334210 0.522114970
0.348243660 0.362583870 0.505202450
0.496440120 0.509852780 0.494458730
0.288738460 0.536658150 0.507414920
0.371944480 0.318850750 0.582670470
0.370219150 0.461120050 0.349084870
0.524840580 0.460101720 0.533022230
0.501010590 0.492537780 0.423238850
0.746012540 0.552123230 0.409173510
0.242917460 0.507280210 0.479763260
0.283427350 0.539752890 0.580277830
0.293194580 0.605249110 0.482385130
0.379939570 0.247814130 0.567072790
0.419402790 0.347936960 0.605562300
0.335323410 0.323054540 0.637709360
0.376772290 0.527511120 0.319426570
0.412706210 0.419306970 0.328848500
0.325227620 0.431420370 0.319472210
0.517429340 0.576577310 0.506073990
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
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36126349 0.46699046 0.47278287
0.42794047 0.50933421 0.52211497
0.34824366 0.36258387 0.50520245
0.49644012 0.50985278 0.49445873
0.28873846 0.53665815 0.50741492
0.37194448 0.31885075 0.58267047
0.37021915 0.46112005 0.34908487
0.52484058 0.46010172 0.53302223
0.50101059 0.49253778 0.42323885
0.74601254 0.55212323 0.40917351
0.24291746 0.50728021 0.47976326
0.28342735 0.53975289 0.58027783
0.29319458 0.60524911 0.48238513
0.37993957 0.24781413 0.56707279
0.41940279 0.34793696 0.60556230
0.33532341 0.32305454 0.63770936
0.37677229 0.52751112 0.31942657
0.41270621 0.41930697 0.32884850
0.32522762 0.43142037 0.31947221
0.51742934 0.57657731 0.50607399
position of ions in cartesian coordinates (Angst):
7.22526980 7.00485690 7.09174305
8.55880940 7.64001315 7.83172455
6.96487320 5.43875805 7.57803675
9.92880240 7.64779170 7.41688095
5.77476920 8.04987225 7.61122380
7.43888960 4.78276125 8.74005705
7.40438300 6.91680075 5.23627305
10.49681160 6.90152580 7.99533345
10.02021180 7.38806670 6.34858275
14.92025080 8.28184845 6.13760265
4.85834920 7.60920315 7.19644890
5.66854700 8.09629335 8.70416745
5.86389160 9.07873665 7.23577695
7.59879140 3.71721195 8.50609185
8.38805580 5.21905440 9.08343450
6.70646820 4.84581810 9.56564040
7.53544580 7.91266680 4.79139855
8.25412420 6.28960455 4.93272750
6.50455240 6.47130555 4.79208315
10.34858680 8.64865965 7.59110985
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 349493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1811. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1492
Maximum index for augmentation-charges 2270 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3746713E+03 (-0.9280776E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -3865.11028384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.20814365
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.01091560
eigenvalues EBANDS = -257.85678866
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.67128004 eV
energy without entropy = 374.68219564 energy(sigma->0) = 374.67491858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2865136E+03 (-0.2700680E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -3865.11028384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.20814365
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03116191
eigenvalues EBANDS = -544.35017347
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.15764893 eV
energy without entropy = 88.18881083 energy(sigma->0) = 88.16803623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1745946E+03 (-0.1731382E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -3865.11028384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.20814365
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -718.91947145
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.43690611 eV
energy without entropy = -86.38048715 energy(sigma->0) = -86.41809979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2653736E+02 (-0.2646587E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -3865.11028384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.20814365
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -745.45683109
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.97426575 eV
energy without entropy = -112.91784679 energy(sigma->0) = -112.95545943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7293810E+00 (-0.7290189E+00)
number of electron 45.0000014 magnetization
augmentation part 2.1176331 magnetization
Broyden mixing:
rms(total) = 0.19245E+01 rms(broyden)= 0.19227E+01
rms(prec ) = 0.20982E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -3865.11028384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.20814365
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -746.18621206
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.70364672 eV
energy without entropy = -113.64722776 energy(sigma->0) = -113.68484040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.1033582E+02 (-0.2494272E+01)
number of electron 45.0000010 magnetization
augmentation part 1.8246751 magnetization
Broyden mixing:
rms(total) = 0.93928E+00 rms(broyden)= 0.93905E+00
rms(prec ) = 0.99833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
1.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -3962.40480056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.67162351
PAW double counting = 2096.62844362 -2086.11275123
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -642.93214600
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.36783120 eV
energy without entropy = -103.31141224 energy(sigma->0) = -103.34902488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.1539921E+01 (-0.4282498E+00)
number of electron 45.0000009 magnetization
augmentation part 1.7614539 magnetization
Broyden mixing:
rms(total) = 0.45257E+00 rms(broyden)= 0.45244E+00
rms(prec ) = 0.48000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5685
1.3667 1.7702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4013.16428947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.62964316
PAW double counting = 3062.10649348 -3051.81431786
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -593.36723945
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.82791067 eV
energy without entropy = -101.77149171 energy(sigma->0) = -101.80910435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4383283E+00 (-0.5600640E-01)
number of electron 45.0000009 magnetization
augmentation part 1.7822013 magnetization
Broyden mixing:
rms(total) = 0.10888E+00 rms(broyden)= 0.10885E+00
rms(prec ) = 0.13186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
2.3152 1.1504 1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4037.43497997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.07559796
PAW double counting = 3615.86945818 -3605.53660788
entropy T*S EENTRO = -0.05610292
eigenvalues EBANDS = -570.14516620
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38958241 eV
energy without entropy = -101.33347949 energy(sigma->0) = -101.37088144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9617671E-01 (-0.9104564E-02)
number of electron 45.0000009 magnetization
augmentation part 1.7729236 magnetization
Broyden mixing:
rms(total) = 0.46029E-01 rms(broyden)= 0.46009E-01
rms(prec ) = 0.70173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.2504 1.1107 1.1107 1.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4052.13114181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.79235045
PAW double counting = 3793.35690576 -3783.05301070
entropy T*S EENTRO = -0.03945179
eigenvalues EBANDS = -556.05727603
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29340570 eV
energy without entropy = -101.25395391 energy(sigma->0) = -101.28025510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1014673E+00 (-0.1283389E+00)
number of electron 45.0000013 magnetization
augmentation part 1.6636921 magnetization
Broyden mixing:
rms(total) = 0.59628E+00 rms(broyden)= 0.59524E+00
rms(prec ) = 0.73158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
2.1673 1.7203 1.1001 1.1001 0.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4058.94024787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.94401957
PAW double counting = 3790.04974810 -3779.73434687
entropy T*S EENTRO = -0.05014893
eigenvalues EBANDS = -549.50211544
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.39487303 eV
energy without entropy = -101.34472410 energy(sigma->0) = -101.37815672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1419143E+00 (-0.5158363E-01)
number of electron 45.0000010 magnetization
augmentation part 1.7365616 magnetization
Broyden mixing:
rms(total) = 0.17893E+00 rms(broyden)= 0.17813E+00
rms(prec ) = 0.21584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.0259 2.0259 1.1797 1.1797 0.9771 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4057.92397035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93429730
PAW double counting = 3778.87885482 -3768.54982465
entropy T*S EENTRO = -0.07022823
eigenvalues EBANDS = -550.36030598
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25295868 eV
energy without entropy = -101.18273045 energy(sigma->0) = -101.22954927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1069559E-01 (-0.1297255E-02)
number of electron 45.0000009 magnetization
augmentation part 1.7625762 magnetization
Broyden mixing:
rms(total) = 0.37799E-01 rms(broyden)= 0.36192E-01
rms(prec ) = 0.46966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
2.5437 2.5437 1.3255 1.0298 1.0298 0.9534 0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4060.94392165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98144085
PAW double counting = 3774.88115393 -3764.53789340
entropy T*S EENTRO = -0.05267343
eigenvalues EBANDS = -547.42997899
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26365427 eV
energy without entropy = -101.21098084 energy(sigma->0) = -101.24609646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.9576869E-02 (-0.6380015E-03)
number of electron 45.0000010 magnetization
augmentation part 1.7560603 magnetization
Broyden mixing:
rms(total) = 0.56897E-01 rms(broyden)= 0.56894E-01
rms(prec ) = 0.71486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
2.8427 2.6600 1.1465 1.1465 1.2137 0.9842 0.9842 0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4066.35618660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.09384323
PAW double counting = 3764.74149089 -3754.39724754
entropy T*S EENTRO = -0.05560592
eigenvalues EBANDS = -542.13774363
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27323114 eV
energy without entropy = -101.21762522 energy(sigma->0) = -101.25469584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1965050E-02 (-0.2341155E-03)
number of electron 45.0000009 magnetization
augmentation part 1.7595096 magnetization
Broyden mixing:
rms(total) = 0.27348E-01 rms(broyden)= 0.27302E-01
rms(prec ) = 0.34977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
3.3003 2.5244 1.7008 1.4993 1.0438 1.0438 1.0338 0.7601 0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4068.51072938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13202914
PAW double counting = 3759.35093780 -3749.00619144
entropy T*S EENTRO = -0.04916110
eigenvalues EBANDS = -540.03029963
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27519619 eV
energy without entropy = -101.22603509 energy(sigma->0) = -101.25880916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.7321186E-02 (-0.2181770E-03)
number of electron 45.0000009 magnetization
augmentation part 1.7718839 magnetization
Broyden mixing:
rms(total) = 0.42986E-01 rms(broyden)= 0.42800E-01
rms(prec ) = 0.53315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
3.8427 2.3492 2.0189 1.2621 1.2621 1.1247 1.1247 0.9202 0.9202 0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4070.06011730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14040582
PAW double counting = 3755.86509611 -3745.51603565
entropy T*S EENTRO = -0.03475936
eigenvalues EBANDS = -538.51532541
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28251738 eV
energy without entropy = -101.24775802 energy(sigma->0) = -101.27093093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3279059E-02 (-0.1412777E-03)
number of electron 45.0000009 magnetization
augmentation part 1.7706650 magnetization
Broyden mixing:
rms(total) = 0.33604E-01 rms(broyden)= 0.33602E-01
rms(prec ) = 0.41361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
5.2299 2.4593 2.4593 0.9949 0.9949 1.3036 1.1234 1.1234 1.0033 0.6313
0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4071.02398151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14875905
PAW double counting = 3756.64043520 -3746.29189715
entropy T*S EENTRO = -0.03599937
eigenvalues EBANDS = -537.56133108
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28579644 eV
energy without entropy = -101.24979707 energy(sigma->0) = -101.27379665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) :-0.3341250E-02 (-0.4817766E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7679198 magnetization
Broyden mixing:
rms(total) = 0.16811E-01 rms(broyden)= 0.16770E-01
rms(prec ) = 0.20837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
5.2505 2.4623 2.4623 1.2603 1.2603 0.9975 0.9975 1.0152 1.0152 0.5989
0.0676 0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4071.98726869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15461999
PAW double counting = 3755.28665434 -3744.93852770
entropy T*S EENTRO = -0.03744410
eigenvalues EBANDS = -536.60538994
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28913769 eV
energy without entropy = -101.25169359 energy(sigma->0) = -101.27665632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.7755362E-02 (-0.3666930E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7665804 magnetization
Broyden mixing:
rms(total) = 0.10178E-01 rms(broyden)= 0.10148E-01
rms(prec ) = 0.12547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
5.2493 2.4444 2.4444 2.2588 1.2631 1.2631 1.0008 1.0008 1.0111 1.0111
0.6007 0.0676 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.15866436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16438475
PAW double counting = 3755.91852367 -3745.57071352
entropy T*S EENTRO = -0.03811098
eigenvalues EBANDS = -536.43502030
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28138232 eV
energy without entropy = -101.24327134 energy(sigma->0) = -101.26867866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8814907E-02 (-0.1818313E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7666177 magnetization
Broyden mixing:
rms(total) = 0.10154E-01 rms(broyden)= 0.10153E-01
rms(prec ) = 0.12612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
5.2453 2.4501 2.4501 2.5437 1.3844 0.9795 0.9795 1.1200 1.1200 0.9400
0.5919 0.0676 0.5576 0.5576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.16136858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15573663
PAW double counting = 3755.94473421 -3745.59692386
entropy T*S EENTRO = -0.03804222
eigenvalues EBANDS = -536.43255182
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29019723 eV
energy without entropy = -101.25215501 energy(sigma->0) = -101.27751649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2610520E-03 (-0.8495192E-06)
number of electron 45.0000009 magnetization
augmentation part 1.7668506 magnetization
Broyden mixing:
rms(total) = 0.10887E-01 rms(broyden)= 0.10886E-01
rms(prec ) = 0.13530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
5.2360 3.4054 2.6424 2.4727 2.5378 0.9990 0.9990 1.0830 1.0830 1.2333
1.2333 1.1187 0.8152 0.0676 0.5301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.18286513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15517231
PAW double counting = 3756.05611718 -3745.70832131
entropy T*S EENTRO = -0.03764227
eigenvalues EBANDS = -536.41113748
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29045828 eV
energy without entropy = -101.25281601 energy(sigma->0) = -101.27791086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3962836E-03 (-0.1449850E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7665482 magnetization
Broyden mixing:
rms(total) = 0.11015E-01 rms(broyden)= 0.11008E-01
rms(prec ) = 0.13683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7470
5.6221 3.9788 2.5287 2.5287 2.5622 1.0387 1.0387 1.4418 1.4418 1.0974
1.0974 1.2157 0.8453 0.8453 0.0676 0.6011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.05278591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15568179
PAW double counting = 3755.76352702 -3745.41553347
entropy T*S EENTRO = -0.03917338
eigenvalues EBANDS = -536.53999647
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29006200 eV
energy without entropy = -101.25088862 energy(sigma->0) = -101.27700421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) :-0.2454105E-02 (-0.1039594E-03)
number of electron 45.0000009 magnetization
augmentation part 1.7641904 magnetization
Broyden mixing:
rms(total) = 0.67755E-02 rms(broyden)= 0.67351E-02
rms(prec ) = 0.82210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7774
4.6151 5.5035 2.8064 2.5362 2.3169 2.3169 1.3510 1.0805 1.0805 1.1578
1.1578 1.0504 0.9602 0.9602 0.0676 0.6579 0.5967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4071.99280447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14943129
PAW double counting = 3756.45470901 -3746.10546441
entropy T*S EENTRO = -0.04427048
eigenvalues EBANDS = -536.59233547
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29251610 eV
energy without entropy = -101.24824562 energy(sigma->0) = -101.27775928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2026609E-02 (-0.1068850E-03)
number of electron 45.0000009 magnetization
augmentation part 1.7638078 magnetization
Broyden mixing:
rms(total) = 0.87762E-02 rms(broyden)= 0.87586E-02
rms(prec ) = 0.10501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7601
5.2210 5.5774 2.7746 2.5394 2.3333 2.3333 0.0676 1.3545 1.1536 1.1536
1.0944 1.0944 1.0946 0.9260 0.9260 0.7300 0.7300 0.5782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4071.77913324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14181953
PAW double counting = 3756.71702568 -3746.36715792
entropy T*S EENTRO = -0.04695046
eigenvalues EBANDS = -536.79836473
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29454271 eV
energy without entropy = -101.24759225 energy(sigma->0) = -101.27889256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4858016E-03 (-0.7016954E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7641746 magnetization
Broyden mixing:
rms(total) = 0.79407E-02 rms(broyden)= 0.79187E-02
rms(prec ) = 0.90878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6794
5.5976 4.3272 2.8215 2.5420 2.2581 2.2581 0.8449 1.2355 1.2355 1.3238
1.1597 1.0146 1.0146 0.9277 0.9277 0.8829 0.8829 0.0676 0.5862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4071.54249332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14000006
PAW double counting = 3756.54583079 -3746.19550599
entropy T*S EENTRO = -0.04853572
eigenvalues EBANDS = -537.03254275
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29502851 eV
energy without entropy = -101.24649279 energy(sigma->0) = -101.27884994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.9975228E-04 (-0.4227614E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7640310 magnetization
Broyden mixing:
rms(total) = 0.87149E-02 rms(broyden)= 0.87138E-02
rms(prec ) = 0.99757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
5.6988 4.3425 1.2295 2.8789 2.5409 2.2280 2.2280 1.3026 1.3026 1.3213
0.9359 0.9359 1.0664 1.0664 1.1456 0.8893 0.8893 0.0676 0.4960 0.4960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4071.68868957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14096806
PAW double counting = 3756.65456351 -3746.30464938
entropy T*S EENTRO = -0.04749839
eigenvalues EBANDS = -536.88804091
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29512827 eV
energy without entropy = -101.24762988 energy(sigma->0) = -101.27929547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2758537E-03 (-0.1841657E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7642319 magnetization
Broyden mixing:
rms(total) = 0.63044E-02 rms(broyden)= 0.63031E-02
rms(prec ) = 0.71756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7263
6.1411 3.0581 3.0581 3.3612 2.4299 2.4299 2.5421 1.3588 1.3588 0.0676
1.4011 0.9833 0.9833 1.0809 1.0809 1.0626 0.8610 0.8661 0.8661 0.6306
0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4071.71902769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13944233
PAW double counting = 3756.28707216 -3745.93708025
entropy T*S EENTRO = -0.04661925
eigenvalues EBANDS = -536.85740984
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29540412 eV
energy without entropy = -101.24878487 energy(sigma->0) = -101.27986437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7895863E-03 (-0.1832928E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7639125 magnetization
Broyden mixing:
rms(total) = 0.67192E-02 rms(broyden)= 0.67140E-02
rms(prec ) = 0.77747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7914
6.9189 3.4266 3.4266 3.8013 2.3635 2.3635 2.5493 1.3990 1.3990 0.0676
1.3811 1.1871 1.1871 1.0039 1.0039 1.0673 1.0673 0.8799 0.8735 0.8735
0.5854 0.5854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4071.87220231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13913424
PAW double counting = 3756.62802498 -3746.27741294
entropy T*S EENTRO = -0.04595668
eigenvalues EBANDS = -536.70599941
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29619371 eV
energy without entropy = -101.25023703 energy(sigma->0) = -101.28087481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1082445E-03 (-0.3763964E-03)
number of electron 45.0000009 magnetization
augmentation part 1.7651341 magnetization
Broyden mixing:
rms(total) = 0.87032E-02 rms(broyden)= 0.85376E-02
rms(prec ) = 0.96437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7185
6.9252 3.4348 3.4348 3.7934 2.3714 2.3714 2.5493 1.4355 1.4355 1.3869
1.0052 1.0052 1.1673 1.1673 1.0680 1.0680 0.8743 0.8644 0.8644 0.0676
0.5872 0.5872 0.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.47528678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14170733
PAW double counting = 3756.80883856 -3746.45847050
entropy T*S EENTRO = -0.03803949
eigenvalues EBANDS = -536.11305299
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29608546 eV
energy without entropy = -101.25804597 energy(sigma->0) = -101.28340563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.5556603E-05 (-0.2054022E-03)
number of electron 45.0000009 magnetization
augmentation part 1.7655038 magnetization
Broyden mixing:
rms(total) = 0.90049E-02 rms(broyden)= 0.89754E-02
rms(prec ) = 0.99082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6776
7.0079 3.5269 3.5269 3.8010 2.3897 2.3897 2.5492 1.3849 1.3849 1.4456
1.2070 1.2070 0.9778 0.9778 1.0946 1.0946 0.8712 0.8712 0.8653 0.0676
0.5872 0.5872 0.2232 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.61065997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14261983
PAW double counting = 3756.68365002 -3746.33326203
entropy T*S EENTRO = -0.03662960
eigenvalues EBANDS = -535.98001658
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29607991 eV
energy without entropy = -101.25945031 energy(sigma->0) = -101.28387004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1979531E-03 (-0.3766225E-04)
number of electron 45.0000010 magnetization
augmentation part 1.7654276 magnetization
Broyden mixing:
rms(total) = 0.90800E-02 rms(broyden)= 0.90688E-02
rms(prec ) = 0.99417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
7.0436 3.5061 3.5061 3.8382 2.3667 2.3667 2.5491 1.4485 1.3175 1.3175
1.2766 1.2766 0.9738 0.9738 1.0997 1.0997 0.8662 0.8748 0.8748 0.5855
0.5855 0.0676 0.1101 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.74684985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14362968
PAW double counting = 3756.63148550 -3746.28134490
entropy T*S EENTRO = -0.03577643
eigenvalues EBANDS = -535.84524438
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29588195 eV
energy without entropy = -101.26010553 energy(sigma->0) = -101.28395648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.5232334E-04 (-0.1202203E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7653671 magnetization
Broyden mixing:
rms(total) = 0.97399E-02 rms(broyden)= 0.97393E-02
rms(prec ) = 0.10559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
7.0426 3.4923 3.4923 3.8379 2.3664 2.3664 2.5497 1.4485 1.3170 1.3170
1.2755 1.2755 0.9762 0.9762 1.0997 1.0997 0.8662 0.8741 0.8741 0.5804
0.5804 0.0676 0.2485 0.2485 0.0837 0.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.74312471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14366213
PAW double counting = 3756.66479720 -3746.31464177
entropy T*S EENTRO = -0.03584275
eigenvalues EBANDS = -535.84889815
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29582963 eV
energy without entropy = -101.25998688 energy(sigma->0) = -101.28388205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1910013E-04 (-0.1163385E-06)
number of electron 45.0000009 magnetization
augmentation part 1.7653685 magnetization
Broyden mixing:
rms(total) = 0.97782E-02 rms(broyden)= 0.97782E-02
rms(prec ) = 0.10597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
7.0591 3.4367 3.4367 3.8498 2.3618 2.3618 2.5500 1.4474 1.3548 1.3548
1.2497 1.2497 0.9771 0.9771 1.0916 1.0916 0.8676 0.8790 0.8790 0.5785
0.5785 0.0676 0.3490 0.2762 0.2762 0.2481 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.74008794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14363397
PAW double counting = 3756.65293630 -3746.30277831
entropy T*S EENTRO = -0.03585300
eigenvalues EBANDS = -535.85187996
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29581053 eV
energy without entropy = -101.25995753 energy(sigma->0) = -101.28385953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.2020340E-04 (-0.8278846E-06)
number of electron 45.0000009 magnetization
augmentation part 1.7654105 magnetization
Broyden mixing:
rms(total) = 0.96803E-02 rms(broyden)= 0.96802E-02
rms(prec ) = 0.10517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
7.0592 3.4529 3.4529 3.8487 2.3631 2.3631 2.5502 1.4474 1.3536 1.3536
1.2471 1.2471 0.9780 0.9780 1.0916 1.0916 0.8777 0.8777 0.8667 0.5757
0.5757 0.3413 0.0676 0.2616 0.2616 0.2537 0.2537 0.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.71710435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14350544
PAW double counting = 3756.68535708 -3746.33520209
entropy T*S EENTRO = -0.03593267
eigenvalues EBANDS = -535.87467256
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29583073 eV
energy without entropy = -101.25989806 energy(sigma->0) = -101.28385318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 62
total energy-change (2. order) :-0.2686101E-05 (-0.1001232E-04)
number of electron 45.0000010 magnetization
augmentation part 1.7653825 magnetization
Broyden mixing:
rms(total) = 0.10400E-01 rms(broyden)= 0.10399E-01
rms(prec ) = 0.11149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
7.0631 3.5148 3.5148 3.8320 2.5501 2.3703 2.3703 0.8922 0.8922 1.3102
1.3102 1.4529 1.3919 1.3919 0.9783 0.9783 1.0688 1.0688 0.8665 0.8665
0.8674 0.0676 0.4460 0.4460 0.6523 0.5537 0.5537 0.3129 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.78006089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14310200
PAW double counting = 3756.78638272 -3746.43613959
entropy T*S EENTRO = -0.03567372
eigenvalues EBANDS = -535.81166235
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29583342 eV
energy without entropy = -101.26015970 energy(sigma->0) = -101.28394218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1332339E-03 (-0.1207399E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7656471 magnetization
Broyden mixing:
rms(total) = 0.13147E-01 rms(broyden)= 0.13147E-01
rms(prec ) = 0.13891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
7.0324 3.5978 3.5978 3.8059 2.3895 2.3895 2.5506 1.0645 1.0645 1.4594
1.4594 1.3087 1.3087 1.3992 0.9754 0.9754 1.0556 1.0556 0.8722 0.8722
0.8555 0.0676 0.4626 0.4626 0.6020 0.6020 0.4805 0.4805 0.3014 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.73990613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14142776
PAW double counting = 3757.25025666 -3746.89992057
entropy T*S EENTRO = -0.03563760
eigenvalues EBANDS = -535.85040520
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29596665 eV
energy without entropy = -101.26032905 energy(sigma->0) = -101.28408745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1124132E-03 (-0.1507687E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7656395 magnetization
Broyden mixing:
rms(total) = 0.16355E-01 rms(broyden)= 0.16355E-01
rms(prec ) = 0.17100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
7.0479 3.9164 3.3117 3.3117 1.7423 2.5505 2.3652 2.3652 1.6032 1.6032
0.9536 0.9536 1.2765 1.2765 1.3920 0.9794 0.9794 1.0501 1.0501 0.8922
0.8922 0.8428 0.4768 0.4768 0.0676 0.7010 0.7010 0.5757 0.5757 0.3083
0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.77212557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14063356
PAW double counting = 3757.38370056 -3747.03339634
entropy T*S EENTRO = -0.03565603
eigenvalues EBANDS = -535.81745367
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29607907 eV
energy without entropy = -101.26042304 energy(sigma->0) = -101.28419372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1842120E-04 (-0.7903963E-05)
number of electron 45.0000009 magnetization
augmentation part 1.7658775 magnetization
Broyden mixing:
rms(total) = 0.15951E-01 rms(broyden)= 0.15951E-01
rms(prec ) = 0.16738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
7.0358 3.9017 3.4904 3.4904 2.3673 2.3673 2.5504 1.6189 1.6189 1.3894
1.2647 1.2647 0.7882 0.7882 0.8463 0.8463 0.9811 0.9811 1.0442 1.0442
0.8965 0.8965 0.8415 0.7118 0.7118 0.0676 0.5723 0.5723 0.4717 0.4717
0.3096 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.70598414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14012137
PAW double counting = 3757.45421618 -3747.10362630
entropy T*S EENTRO = -0.03566961
eigenvalues EBANDS = -535.88337340
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29609749 eV
energy without entropy = -101.26042787 energy(sigma->0) = -101.28420762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.7708001E-04 (-0.1992349E-05)
number of electron 45.0000009 magnetization
augmentation part 1.7660370 magnetization
Broyden mixing:
rms(total) = 0.17741E-01 rms(broyden)= 0.17741E-01
rms(prec ) = 0.18558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5887
7.1496 3.9251 3.9251 3.8463 2.9141 2.9141 2.4534 2.4534 2.5512 1.4594
1.4594 0.9848 0.9848 1.2299 1.2299 1.0961 1.0961 0.9796 0.9796 1.0868
0.0676 0.4850 0.4850 0.8882 0.8882 0.8294 0.8294 0.7403 0.7403 0.5701
0.5701 0.3080 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.71575332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13960325
PAW double counting = 3757.27916125 -3746.92894754
entropy T*S EENTRO = -0.03543813
eigenvalues EBANDS = -535.87301849
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29617457 eV
energy without entropy = -101.26073643 energy(sigma->0) = -101.28436186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1786324E-02 (-0.8854377E-03)
number of electron 45.0000009 magnetization
augmentation part 1.7606467 magnetization
Broyden mixing:
rms(total) = 0.45289E-01 rms(broyden)= 0.45212E-01
rms(prec ) = 0.49772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
7.1296 3.7924 3.7924 3.6214 3.6214 3.6526 2.4663 2.4663 2.5512 1.5239
1.5239 0.9976 0.9976 0.9899 0.9899 1.1875 1.1875 1.0428 1.0428 1.0944
0.4921 0.4921 0.8788 0.8788 0.8511 0.8511 0.7501 0.7501 0.5689 0.5689
0.0676 0.3158 0.3158 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4073.16766096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13833707
PAW double counting = 3755.94821226 -3745.60038426
entropy T*S EENTRO = -0.04137132
eigenvalues EBANDS = -535.41331210
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29796089 eV
energy without entropy = -101.25658957 energy(sigma->0) = -101.28417045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2006329E-03 (-0.1907642E-03)
number of electron 45.0000009 magnetization
augmentation part 1.7614657 magnetization
Broyden mixing:
rms(total) = 0.50782E-01 rms(broyden)= 0.50779E-01
rms(prec ) = 0.54947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
7.1468 3.7873 3.7873 3.5941 3.5941 3.6646 2.4593 2.4593 2.5512 1.5203
1.5203 1.0017 1.0017 0.9950 0.9950 1.1850 1.1850 1.0563 1.0563 1.0746
0.8759 0.8759 0.8516 0.8516 0.4973 0.4973 0.7402 0.7402 0.5681 0.5681
0.0676 0.3145 0.3145 0.1318 0.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4073.15187979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13748419
PAW double counting = 3755.66760208 -3745.32084599
entropy T*S EENTRO = -0.04083753
eigenvalues EBANDS = -535.42790290
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29816152 eV
energy without entropy = -101.25732399 energy(sigma->0) = -101.28454901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.6552665E-03 (-0.3188193E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7632411 magnetization
Broyden mixing:
rms(total) = 0.45092E-01 rms(broyden)= 0.45088E-01
rms(prec ) = 0.47866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
7.2858 4.2821 4.2821 3.6211 3.6211 3.5685 2.4668 2.4668 2.5513 1.0214
1.0214 1.4471 1.4471 1.1687 1.1687 1.0008 1.0008 1.1471 1.1471 1.0582
0.5067 0.5067 0.8076 0.8076 0.8417 0.8417 0.0676 0.3858 0.3858 0.6317
0.6317 0.5889 0.5889 0.3169 0.3169 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4073.08705968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13744985
PAW double counting = 3755.63903396 -3745.29254808
entropy T*S EENTRO = -0.03888154
eigenvalues EBANDS = -535.49371920
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29750626 eV
energy without entropy = -101.25862472 energy(sigma->0) = -101.28454575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7276815E-03 (-0.3639483E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7611928 magnetization
Broyden mixing:
rms(total) = 0.51553E-01 rms(broyden)= 0.51547E-01
rms(prec ) = 0.55911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
7.5021 3.6715 3.6715 3.8114 3.3734 3.3734 2.6627 2.6627 2.5555 1.0765
1.0765 1.5143 1.5143 0.9113 0.9113 1.1269 1.1269 1.0262 1.0262 1.1275
1.1275 1.0722 0.4960 0.4960 0.8914 0.8914 0.8336 0.8336 0.7353 0.7353
0.0676 0.5637 0.5637 0.3164 0.3164 0.2593 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4073.18708769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13816277
PAW double counting = 3755.19663889 -3744.85162292
entropy T*S EENTRO = -0.04114180
eigenvalues EBANDS = -535.39140161
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29823394 eV
energy without entropy = -101.25709213 energy(sigma->0) = -101.28452000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1108432E-02 (-0.7684551E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7635276 magnetization
Broyden mixing:
rms(total) = 0.40489E-01 rms(broyden)= 0.40479E-01
rms(prec ) = 0.42843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
8.0934 4.5489 3.6893 3.6893 2.8139 2.8139 2.8481 2.5299 2.5299 1.7950
1.7950 0.9932 0.9932 1.3119 1.3119 1.2110 1.2110 0.9146 0.9146 1.0090
1.0090 0.5053 0.5053 0.9509 0.9509 0.9630 0.8375 0.8375 0.7619 0.7619
0.0676 0.5679 0.5679 0.3762 0.3183 0.3183 0.2641 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4073.11217636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13861876
PAW double counting = 3755.22399926 -3744.87944629
entropy T*S EENTRO = -0.03841608
eigenvalues EBANDS = -535.46792321
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29712551 eV
energy without entropy = -101.25870943 energy(sigma->0) = -101.28432015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.5068848E-03 (-0.9452106E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7645624 magnetization
Broyden mixing:
rms(total) = 0.28819E-01 rms(broyden)= 0.28807E-01
rms(prec ) = 0.30142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
8.1594 4.7616 3.7563 3.7563 3.0374 3.0374 2.8533 2.5472 2.4369 1.6913
1.6913 1.4641 1.4641 0.9937 0.9937 1.2016 1.2016 1.0071 1.0071 0.8155
0.8155 0.5036 0.5036 0.9258 0.9258 0.9522 0.8558 0.8558 0.7712 0.7712
0.0676 0.4949 0.4949 0.5575 0.5575 0.3101 0.3101 0.2637 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4073.06961832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13940585
PAW double counting = 3755.61352775 -3745.26879287
entropy T*S EENTRO = -0.03704597
eigenvalues EBANDS = -535.51231348
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29661862 eV
energy without entropy = -101.25957266 energy(sigma->0) = -101.28426997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2240088E-03 (-0.8216148E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7660533 magnetization
Broyden mixing:
rms(total) = 0.20669E-01 rms(broyden)= 0.20652E-01
rms(prec ) = 0.21359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
8.2910 4.8075 3.7639 3.7639 3.2248 3.2248 2.8433 2.4263 2.5494 1.6302
1.6302 1.5272 1.5272 0.9928 0.9928 1.2772 1.0127 1.0127 1.0521 1.0521
0.9152 0.9152 0.8847 0.8847 0.6641 0.6641 0.5103 0.5103 0.7243 0.7243
0.7599 0.7599 0.0676 0.5641 0.5641 0.3534 0.3152 0.3152 0.2611 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.97367688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13969061
PAW double counting = 3755.62920419 -3745.28449776
entropy T*S EENTRO = -0.03520323
eigenvalues EBANDS = -535.61012996
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29639461 eV
energy without entropy = -101.26119139 energy(sigma->0) = -101.28466020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4532533E-04 (-0.1826392E-04)
number of electron 45.0000009 magnetization
augmentation part 1.7660221 magnetization
Broyden mixing:
rms(total) = 0.16413E-01 rms(broyden)= 0.16411E-01
rms(prec ) = 0.17006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
8.3467 4.9256 3.8006 3.8006 3.4008 3.4008 2.8901 2.5502 2.3046 1.7625
1.7625 1.4713 1.4713 0.9960 0.9960 1.2830 1.0141 1.0141 0.7906 0.7906
1.0383 1.0383 0.9152 0.9152 0.8851 0.8851 0.7036 0.7036 0.4929 0.4929
0.7434 0.7434 0.0676 0.5584 0.5584 0.4283 0.4283 0.3098 0.3098 0.2643
0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.97900126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14045921
PAW double counting = 3755.42338535 -3745.07889853
entropy T*S EENTRO = -0.03515831
eigenvalues EBANDS = -535.60535415
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29634929 eV
energy without entropy = -101.26119097 energy(sigma->0) = -101.28462985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.5373427E-04 (-0.9818511E-05)
number of electron 45.0000009 magnetization
augmentation part 1.7661882 magnetization
Broyden mixing:
rms(total) = 0.13826E-01 rms(broyden)= 0.13825E-01
rms(prec ) = 0.14398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
8.3977 4.9844 3.8035 3.8035 3.6681 3.6681 2.9458 2.5509 2.2054 1.9989
1.5031 1.5031 1.4913 1.4913 1.1039 1.1039 1.0015 1.0015 1.0120 1.0120
1.0239 1.0239 0.9304 0.9304 0.8731 0.8731 0.7085 0.7085 0.4891 0.4891
0.7402 0.7402 0.0676 0.5799 0.5799 0.5692 0.5692 0.4296 0.2609 0.2609
0.3098 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.96198263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14098109
PAW double counting = 3755.24398352 -3744.89965392
entropy T*S EENTRO = -0.03490847
eigenvalues EBANDS = -535.62293356
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29629555 eV
energy without entropy = -101.26138708 energy(sigma->0) = -101.28465940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3521598E-04 (-0.8181553E-05)
number of electron 45.0000009 magnetization
augmentation part 1.7663837 magnetization
Broyden mixing:
rms(total) = 0.11098E-01 rms(broyden)= 0.11097E-01
rms(prec ) = 0.11854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
8.3837 5.0448 4.1352 4.1352 3.2678 3.2678 2.9212 2.5509 2.1960 2.1960
1.2714 1.2714 1.4798 1.4798 1.4508 1.4508 0.9787 0.9787 1.0074 1.0074
0.5072 0.5072 1.0257 1.0257 0.9297 0.9297 0.7177 0.7177 0.8785 0.8785
0.7407 0.7407 0.5931 0.5931 0.0676 0.5731 0.5731 0.4094 0.4094 0.3369
0.3369 0.2537 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.95873175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14158153
PAW double counting = 3754.88063870 -3744.53658197
entropy T*S EENTRO = -0.03459985
eigenvalues EBANDS = -535.62678542
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29626034 eV
energy without entropy = -101.26166049 energy(sigma->0) = -101.28472705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1949038E-05 (-0.4807271E-05)
number of electron 45.0000009 magnetization
augmentation part 1.7663837 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2637.82945171
-Hartree energ DENC = -4072.93304912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14147441
PAW double counting = 3754.78576339 -3744.44168341
entropy T*S EENTRO = -0.03434513
eigenvalues EBANDS = -535.65263695
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29625839 eV
energy without entropy = -101.26191326 energy(sigma->0) = -101.28481001
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.3563 2 -79.9592 3 -80.2079 4 -59.4262 5 -57.8832
6 -59.4872 7 -57.9463 8 -41.6594 9 -41.7893 10 -41.7921
11 -41.6821 12 -41.6622 13 -41.6693 14 -41.7418 15 -41.7246
16 -41.7310 17 -41.7640 18 -41.7519 19 -41.7509 20 -41.7003
E-fermi : -6.0275 XC(G=0): -0.6407 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0547 2.00000
2 -24.5377 2.00000
3 -17.5191 2.00000
4 -16.7403 2.00000
5 -16.4959 2.00000
6 -16.4585 2.00000
7 -12.6368 2.00000
8 -11.6517 2.00000
9 -10.8513 2.00000
10 -10.7626 2.00000
11 -10.5206 2.00000
12 -10.3481 2.00000
13 -9.9290 2.00000
14 -9.5618 2.00000
15 -9.4070 2.00000
16 -9.2791 2.00000
17 -8.7789 2.00000
18 -7.8231 2.00000
19 -7.3442 2.00000
20 -6.6769 2.00004
21 -6.2692 2.07083
22 -6.1625 1.90181
23 -6.0307 1.02731
24 -0.5795 0.00000
25 -0.1304 0.00000
26 -0.0506 0.00000
27 0.1841 0.00000
28 0.2643 0.00000
29 0.3833 0.00000
30 0.4745 0.00000
31 0.5642 0.00000
32 0.6301 0.00000
33 0.6640 0.00000
34 0.7298 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.594 27.344 -0.006 0.006 0.003 -0.011 0.012 0.005
27.344 38.165 -0.008 0.009 0.004 -0.015 0.016 0.007
-0.006 -0.008 4.351 -0.000 0.002 8.117 -0.000 0.004
0.006 0.009 -0.000 4.348 0.002 -0.000 8.112 0.003
0.003 0.004 0.002 0.002 4.350 0.004 0.003 8.114
-0.011 -0.015 8.117 -0.000 0.004 15.152 -0.001 0.008
0.012 0.016 -0.000 8.112 0.003 -0.001 15.143 0.006
0.005 0.007 0.004 0.003 8.114 0.008 0.006 15.147
total augmentation occupancy for first ion, spin component: 1
10.237 -5.069 -0.731 0.991 0.865 0.312 -0.426 -0.372
-5.069 2.689 0.550 -0.738 -0.635 -0.215 0.292 0.251
-0.731 0.550 5.225 -0.016 0.452 -1.673 0.021 -0.253
0.991 -0.738 -0.016 4.495 0.318 0.021 -1.272 -0.178
0.865 -0.635 0.452 0.318 4.887 -0.253 -0.179 -1.479
0.312 -0.215 -1.673 0.021 -0.253 0.557 -0.010 0.114
-0.426 0.292 0.021 -1.272 -0.179 -0.010 0.379 0.080
-0.372 0.251 -0.253 -0.178 -1.479 0.114 0.080 0.470
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 667.53088 1044.71404 925.58405 137.03292 -281.56331 57.54760
Hartree 1098.80906 1537.48921 1438.66098 104.09526 -203.47869 26.49441
E(xc) -172.73992 -172.90369 -172.96977 0.14218 -0.21322 0.14141
Local -2203.31022 -3026.15989 -2812.58199 -234.61968 475.89012 -77.82754
n-local -64.68566 -68.43569 -65.94492 -1.28070 -1.30340 -0.57170
augment 7.89494 8.96335 8.47098 0.01842 0.56199 -0.10951
Kinetic 662.92100 672.41887 675.11109 -5.46915 10.03730 -5.63107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8944099 -2.2282807 -1.9840752 -0.0807449 -0.0691951 0.0436097
in kB -0.6744846 -0.7933557 -0.7064090 -0.0287484 -0.0246362 0.0155268
external PRESSURE = -0.7247498 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.673E+02 -.458E+02 0.570E+02 -.679E+02 0.475E+02 -.587E+02 0.969E+00 -.164E+01 0.183E+01 -.259E-01 0.564E-02 -.460E-01
-.454E+02 -.138E+03 -.139E+03 0.341E+02 0.151E+03 0.165E+03 0.114E+02 -.134E+02 -.262E+02 0.214E-01 -.364E-01 -.194E-01
0.132E+03 0.165E+03 0.724E+02 -.150E+03 -.177E+03 -.961E+02 0.182E+02 0.119E+02 0.236E+02 -.173E-01 0.107E-02 -.392E-01
-.212E+03 -.413E+02 0.202E+02 0.218E+03 0.415E+02 -.217E+02 -.647E+01 -.489E+00 0.152E+01 0.800E-01 -.247E-02 -.444E-01
0.124E+03 -.874E+02 -.248E+02 -.121E+03 0.861E+02 0.243E+02 -.236E+01 0.135E+01 0.509E+00 -.397E-01 0.198E-01 -.225E-02
-.252E+02 0.149E+03 -.153E+03 0.275E+02 -.152E+03 0.158E+03 -.228E+01 0.321E+01 -.543E+01 0.393E-02 -.569E-01 0.631E-01
0.121E+02 -.312E+01 0.148E+03 -.122E+02 0.321E+01 -.145E+03 0.179E+00 -.884E-01 -.297E+01 0.145E-02 -.114E-02 -.338E-01
-.643E+02 0.361E+02 -.327E+02 0.672E+02 -.398E+02 0.357E+02 -.289E+01 0.379E+01 -.293E+01 0.143E-01 -.326E-03 -.458E-02
-.426E+02 0.652E+01 0.635E+02 0.432E+02 -.773E+01 -.689E+02 -.507E+00 0.131E+01 0.537E+01 0.115E-01 -.402E-04 -.705E-02
-.883E+01 -.147E+01 0.167E+01 0.883E+01 0.147E+01 -.167E+01 -.538E-02 -.101E-02 0.735E-03 0.290E-02 0.255E-03 -.866E-03
0.745E+02 0.825E+01 0.185E+02 -.792E+02 -.104E+02 -.205E+02 0.455E+01 0.216E+01 0.202E+01 -.138E-01 -.130E-02 -.427E-02
0.303E+02 -.200E+02 -.661E+02 -.308E+02 0.202E+02 0.715E+02 0.545E+00 -.265E+00 -.538E+01 -.951E-02 0.360E-02 0.101E-01
0.178E+02 -.718E+02 0.159E+02 -.174E+02 0.769E+02 -.178E+02 -.410E+00 -.508E+01 0.181E+01 -.723E-02 0.118E-01 -.415E-02
-.113E+02 0.808E+02 -.315E+01 0.121E+02 -.862E+02 0.197E+01 -.816E+00 0.541E+01 0.118E+01 0.183E-02 -.186E-01 0.256E-02
-.580E+02 0.565E+01 -.467E+02 0.629E+02 -.339E+01 0.486E+02 -.487E+01 -.224E+01 -.178E+01 0.109E-01 -.697E-02 0.118E-01
0.420E+02 0.171E+02 -.672E+02 -.457E+02 -.168E+02 0.713E+02 0.364E+01 -.287E+00 -.414E+01 -.101E-01 -.609E-02 0.150E-01
-.429E+01 -.556E+02 0.514E+02 0.495E+01 0.606E+02 -.536E+02 -.643E+00 -.488E+01 0.224E+01 0.881E-04 0.266E-02 -.825E-02
-.449E+02 0.363E+02 0.475E+02 0.491E+02 -.395E+02 -.490E+02 -.414E+01 0.310E+01 0.154E+01 0.344E-02 -.256E-02 -.796E-02
0.519E+02 0.242E+02 0.515E+02 -.564E+02 -.264E+02 -.537E+02 0.442E+01 0.222E+01 0.224E+01 -.371E-02 -.154E-02 -.765E-02
-.504E+02 -.648E+02 -.920E+01 0.526E+02 0.699E+02 0.101E+02 -.216E+01 -.516E+01 -.910E+00 0.151E-01 0.766E-03 -.557E-02
-----------------------------------------------------------------------------------------------
-.164E+02 -.754E+00 0.600E+01 -.782E-13 0.114E-12 -.764E-13 0.163E+02 0.854E+00 -.586E+01 0.395E-01 -.887E-01 -.133E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.22527 7.00486 7.09174 0.376869 0.040273 0.160138
8.55881 7.64001 7.83172 0.044431 0.136989 -0.018224
6.96487 5.43876 7.57804 -0.157098 -0.185144 -0.071552
9.92880 7.64779 7.41688 -0.360565 -0.280369 0.006459
5.77477 8.04987 7.61122 -0.104028 0.035762 0.023064
7.43889 4.78276 8.74006 0.054279 0.011488 0.017926
7.40438 6.91680 5.23627 0.006765 -0.009127 -0.114974
10.49681 6.90153 7.99533 0.061449 0.059481 0.026329
10.02021 7.38807 6.34858 0.094275 0.103519 -0.027438
14.92025 8.28185 6.13760 -0.003182 -0.000862 0.000422
4.85835 7.60920 7.19645 -0.110566 0.014969 0.010300
5.66855 8.09629 8.70417 0.032308 -0.033405 0.019481
5.86389 9.07874 7.23578 0.030020 0.019872 -0.027020
7.59879 3.71721 8.50609 -0.031889 0.043060 -0.004937
8.38806 5.21905 9.08343 0.085575 0.016397 0.081979
6.70647 4.84582 9.56564 -0.022593 0.020799 -0.062313
7.53545 7.91267 4.79140 0.017728 0.068926 0.002959
8.25412 6.28960 4.93273 0.047087 -0.017038 0.020672
6.50455 6.47131 4.79208 -0.084611 -0.038189 -0.013011
10.34859 8.64866 7.59111 0.023746 -0.007401 -0.030260
-----------------------------------------------------------------------------------
total drift: -0.001000 0.011087 0.002914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.2962583890 eV
energy without entropy= -101.2619132585 energy(sigma->0) = -101.28481001
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.675 0.966 0.332 1.973
2 1.234 2.945 0.011 4.190
3 1.237 2.942 0.012 4.191
4 0.666 1.444 0.040 2.150
5 0.672 1.508 0.017 2.198
6 0.666 1.452 0.041 2.159
7 0.672 1.509 0.017 2.197
8 0.168 0.002 0.000 0.170
9 0.167 0.002 0.000 0.169
10 0.097 0.000 0.000 0.097
11 0.162 0.002 0.000 0.164
12 0.161 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.166 0.002 0.000 0.168
15 0.167 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.167 0.002 0.000 0.170
--------------------------------------------------
tot 7.89 12.79 0.47 21.15
total amount of memory used by VASP MPI-rank0 349493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1811. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 98.273
User time (sec): 90.704
System time (sec): 7.569
Elapsed time (sec): 101.533
Maximum memory used (kb): 1181292.
Average memory used (kb): N/A
Minor page faults: 230436
Major page faults: 0
Voluntary context switches: 8914