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 2024.08.22 20:01:59
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 0.471 0.470- 3 1.64 2 1.67 7 1.84 5 1.87
2 0.436 0.497 0.511- 4 1.45 1 1.67
3 0.344 0.370 0.507- 6 1.40 1 1.64
4 0.507 0.501 0.495- 8 1.09 20 1.10 9 1.13 2 1.45
5 0.289 0.542 0.504- 11 1.10 13 1.10 12 1.10 1 1.87
6 0.370 0.323 0.580- 15 1.10 14 1.10 16 1.10 3 1.40
7 0.369 0.466 0.348- 19 1.09 18 1.10 17 1.10 1 1.84
8 0.530 0.447 0.533- 4 1.09
9 0.517 0.490 0.422- 4 1.13
10 0.723 0.541 0.435-
11 0.245 0.510 0.474- 5 1.10
12 0.276 0.547 0.576- 5 1.10
13 0.288 0.611 0.478- 5 1.10
14 0.377 0.253 0.561- 6 1.10
15 0.418 0.351 0.602- 6 1.10
16 0.335 0.324 0.636- 6 1.10
17 0.375 0.533 0.320- 7 1.10
18 0.414 0.426 0.331- 7 1.10
19 0.325 0.435 0.319- 7 1.09
20 0.532 0.564 0.515- 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)
0.361016500 0.470808530 0.469789870
0.435845700 0.497109790 0.511281360
0.344115080 0.370209590 0.507039720
0.507471790 0.501150690 0.494925220
0.288874850 0.542378110 0.504421550
0.369982860 0.322748470 0.580041200
0.369474350 0.466202230 0.347601660
0.529768460 0.447320600 0.533236030
0.517460580 0.489601230 0.421763730
0.722502410 0.540567610 0.434768970
0.245413040 0.509803090 0.473991870
0.275937270 0.546587170 0.575686440
0.288016300 0.610743890 0.477924760
0.377191670 0.252589680 0.560560320
0.418108160 0.350653620 0.601700710
0.334512710 0.324353240 0.636432430
0.375277870 0.533304020 0.319527450
0.413644550 0.425947530 0.331428370
0.325135420 0.434635130 0.319393880
0.532080930 0.563533510 0.515214640
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)
0.36101650 0.47080853 0.46978987
0.43584570 0.49710979 0.51128136
0.34411508 0.37020959 0.50703972
0.50747179 0.50115069 0.49492522
0.28887485 0.54237811 0.50442155
0.36998286 0.32274847 0.58004120
0.36947435 0.46620223 0.34760166
0.52976846 0.44732060 0.53323603
0.51746058 0.48960123 0.42176373
0.72250241 0.54056761 0.43476897
0.24541304 0.50980309 0.47399187
0.27593727 0.54658717 0.57568644
0.28801630 0.61074389 0.47792476
0.37719167 0.25258968 0.56056032
0.41810816 0.35065362 0.60170071
0.33451271 0.32435324 0.63643243
0.37527787 0.53330402 0.31952745
0.41364455 0.42594753 0.33142837
0.32513542 0.43463513 0.31939388
0.53208093 0.56353351 0.51521464
position of ions in cartesian coordinates (Angst):
7.22033000 7.06212795 7.04684805
8.71691400 7.45664685 7.66922040
6.88230160 5.55314385 7.60559580
10.14943580 7.51726035 7.42387830
5.77749700 8.13567165 7.56632325
7.39965720 4.84122705 8.70061800
7.38948700 6.99303345 5.21402490
10.59536920 6.70980900 7.99854045
10.34921160 7.34401845 6.32645595
14.45004820 8.10851415 6.52153455
4.90826080 7.64704635 7.10987805
5.51874540 8.19880755 8.63529660
5.76032600 9.16115835 7.16887140
7.54383340 3.78884520 8.40840480
8.36216320 5.25980430 9.02551065
6.69025420 4.86529860 9.54648645
7.50555740 7.99956030 4.79291175
8.27289100 6.38921295 4.97142555
6.50270840 6.51952695 4.79090820
10.64161860 8.45300265 7.72821960
--------------------------------------------------------------------------------------------------------
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 349494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1812. 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 2275 (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) : 0.3769449E+03 (-0.9257347E+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 = 2619.41134180
-Hartree energ DENC = -3847.06414450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.13212909
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03577916
eigenvalues EBANDS = -255.11034930
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.94487071 eV
energy without entropy = 376.98064987 energy(sigma->0) = 376.95679710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2883955E+03 (-0.2728501E+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 = 2619.41134180
-Hartree energ DENC = -3847.06414450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.13212909
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04261934
eigenvalues EBANDS = -543.49899220
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.54938763 eV
energy without entropy = 88.59200697 energy(sigma->0) = 88.56359408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1751029E+03 (-0.1735324E+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 = 2619.41134180
-Hartree energ DENC = -3847.06414450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.13212909
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -718.58810198
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55352177 eV
energy without entropy = -86.49710282 energy(sigma->0) = -86.53471546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2623291E+02 (-0.2616431E+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 = 2619.41134180
-Hartree energ DENC = -3847.06414450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.13212909
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -744.82101597
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.78643576 eV
energy without entropy = -112.73001680 energy(sigma->0) = -112.76762944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6841091E+00 (-0.6836802E+00)
number of electron 45.0000000 magnetization
augmentation part 2.1371315 magnetization
Broyden mixing:
rms(total) = 0.19317E+01 rms(broyden)= 0.19299E+01
rms(prec ) = 0.21061E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -3847.06414450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.13212909
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -745.50512504
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.47054483 eV
energy without entropy = -113.41412587 energy(sigma->0) = -113.45173851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1041302E+02 (-0.2523203E+01)
number of electron 45.0000000 magnetization
augmentation part 1.8410144 magnetization
Broyden mixing:
rms(total) = 0.93662E+00 rms(broyden)= 0.93638E+00
rms(prec ) = 0.99584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
1.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -3945.44153580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62144575
PAW double counting = 2097.60192705 -2087.11839857
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -641.08465101
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.05752302 eV
energy without entropy = -103.00110406 energy(sigma->0) = -103.03871670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1556569E+01 (-0.4021951E+00)
number of electron 44.9999999 magnetization
augmentation part 1.7785947 magnetization
Broyden mixing:
rms(total) = 0.45322E+00 rms(broyden)= 0.45310E+00
rms(prec ) = 0.48112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
1.3395 1.8062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -3995.91861592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.54666698
PAW double counting = 3051.24546766 -3041.00513034
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -591.73303168
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.50095373 eV
energy without entropy = -101.44453477 energy(sigma->0) = -101.48214741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4529020E+00 (-0.5642237E-01)
number of electron 44.9999999 magnetization
augmentation part 1.7966025 magnetization
Broyden mixing:
rms(total) = 0.10767E+00 rms(broyden)= 0.10764E+00
rms(prec ) = 0.13156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
2.3076 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4021.37151534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.05105416
PAW double counting = 3617.48532596 -3607.21638179
entropy T*S EENTRO = -0.05309136
eigenvalues EBANDS = -567.36355184
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04805170 eV
energy without entropy = -100.99496034 energy(sigma->0) = -101.03035458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.7931841E-01 (-0.9506053E-02)
number of electron 45.0000001 magnetization
augmentation part 1.7497150 magnetization
Broyden mixing:
rms(total) = 0.21078E+00 rms(broyden)= 0.21038E+00
rms(prec ) = 0.25381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
2.2822 1.2172 1.1135 0.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4036.03307848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.74484499
PAW double counting = 3780.64550160 -3770.40525675
entropy T*S EENTRO = -0.06319013
eigenvalues EBANDS = -553.27766303
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.96873329 eV
energy without entropy = -100.90554316 energy(sigma->0) = -100.94766991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1346052E-01 (-0.2396564E-02)
number of electron 44.9999999 magnetization
augmentation part 1.7942083 magnetization
Broyden mixing:
rms(total) = 0.73608E-01 rms(broyden)= 0.72625E-01
rms(prec ) = 0.10396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
2.1929 1.6820 1.0947 1.0947 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4034.69206817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.71145554
PAW double counting = 3768.94369865 -3758.68936249
entropy T*S EENTRO = -0.02651500
eigenvalues EBANDS = -554.62258981
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95527277 eV
energy without entropy = -100.92875777 energy(sigma->0) = -100.94643444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1435931E-01 (-0.8992855E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7833724 magnetization
Broyden mixing:
rms(total) = 0.25560E-01 rms(broyden)= 0.25381E-01
rms(prec ) = 0.40755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
2.1895 2.1895 1.0977 1.0977 0.9750 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4040.38891585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84532498
PAW double counting = 3763.28739281 -3753.01622817
entropy T*S EENTRO = -0.03727861
eigenvalues EBANDS = -549.05131714
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94091346 eV
energy without entropy = -100.90363485 energy(sigma->0) = -100.92848726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2906685E-02 (-0.8018183E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7652579 magnetization
Broyden mixing:
rms(total) = 0.92677E-01 rms(broyden)= 0.92495E-01
rms(prec ) = 0.11492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
2.1626 2.1626 1.1645 1.1645 0.9001 0.9001 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4045.75058194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.96453680
PAW double counting = 3750.93554818 -3740.65966835
entropy T*S EENTRO = -0.04820751
eigenvalues EBANDS = -543.79974247
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.93800677 eV
energy without entropy = -100.88979927 energy(sigma->0) = -100.92193761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2184022E-02 (-0.6746797E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7880411 magnetization
Broyden mixing:
rms(total) = 0.38361E-01 rms(broyden)= 0.38017E-01
rms(prec ) = 0.53480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
2.6898 2.6898 1.7042 1.1647 1.0020 1.0020 0.4128 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4046.17943814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.96316046
PAW double counting = 3746.79177819 -3736.51017827
entropy T*S EENTRO = -0.02779611
eigenvalues EBANDS = -543.39345739
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.93582275 eV
energy without entropy = -100.90802664 energy(sigma->0) = -100.92655738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2296274E-03 (-0.5381278E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7877771 magnetization
Broyden mixing:
rms(total) = 0.41435E-01 rms(broyden)= 0.41425E-01
rms(prec ) = 0.53183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
3.4123 2.5003 1.3634 1.3634 1.1313 1.1313 0.6377 0.6377 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4050.74805315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.05116841
PAW double counting = 3740.63759952 -3730.35322011
entropy T*S EENTRO = -0.02637825
eigenvalues EBANDS = -538.91727731
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.93605238 eV
energy without entropy = -100.90967413 energy(sigma->0) = -100.92725963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3099565E-02 (-0.9867573E-03)
number of electron 44.9999999 magnetization
augmentation part 1.7734382 magnetization
Broyden mixing:
rms(total) = 0.35713E-01 rms(broyden)= 0.35567E-01
rms(prec ) = 0.41343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
3.3358 2.5550 1.3420 1.3420 1.1693 1.0202 1.0202 0.1248 0.3856 0.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4052.96512363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.08147036
PAW double counting = 3737.18407612 -3726.90181898
entropy T*S EENTRO = -0.04044162
eigenvalues EBANDS = -536.71742270
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.93915194 eV
energy without entropy = -100.89871032 energy(sigma->0) = -100.92567140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.9714322E-03 (-0.1362716E-03)
number of electron 44.9999999 magnetization
augmentation part 1.7696531 magnetization
Broyden mixing:
rms(total) = 0.46663E-01 rms(broyden)= 0.46642E-01
rms(prec ) = 0.57872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
3.6415 2.4996 1.4533 1.4533 1.3109 1.0245 0.7763 0.6082 0.5856 0.5856
0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4053.15317515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.08185205
PAW double counting = 3736.33697448 -3726.05418884
entropy T*S EENTRO = -0.04482803
eigenvalues EBANDS = -536.52686640
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94012338 eV
energy without entropy = -100.89529535 energy(sigma->0) = -100.92518070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1929700E-02 (-0.5040633E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7759117 magnetization
Broyden mixing:
rms(total) = 0.14687E-01 rms(broyden)= 0.14530E-01
rms(prec ) = 0.19560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
4.5315 2.6099 1.9240 1.9240 1.1069 1.1069 0.9699 0.6595 0.6595 0.6688
0.6688 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4053.91526918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.09095513
PAW double counting = 3735.98355152 -3725.70201328
entropy T*S EENTRO = -0.03870553
eigenvalues EBANDS = -535.78068026
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94205308 eV
energy without entropy = -100.90334755 energy(sigma->0) = -100.92915123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.6719806E-02 (-0.2141617E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7827667 magnetization
Broyden mixing:
rms(total) = 0.17412E-01 rms(broyden)= 0.17341E-01
rms(prec ) = 0.21585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
4.6823 2.8837 2.3867 1.3869 1.3869 1.1740 1.1740 0.6540 0.6540 0.8912
0.6378 0.6378 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4054.62344974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.08219296
PAW double counting = 3733.66427317 -3723.37956837
entropy T*S EENTRO = -0.03198277
eigenvalues EBANDS = -535.08034665
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94877288 eV
energy without entropy = -100.91679011 energy(sigma->0) = -100.93811196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2901707E-02 (-0.2369161E-04)
number of electron 45.0000000 magnetization
augmentation part 1.7796719 magnetization
Broyden mixing:
rms(total) = 0.95294E-02 rms(broyden)= 0.95136E-02
rms(prec ) = 0.10702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
5.2531 3.2529 2.2803 2.2803 1.1568 1.1568 1.1801 1.1801 0.9808 0.6738
0.6738 0.6373 0.6373 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4055.05072829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.08466249
PAW double counting = 3734.85599208 -3724.57093339
entropy T*S EENTRO = -0.03523964
eigenvalues EBANDS = -534.65553635
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95167459 eV
energy without entropy = -100.91643495 energy(sigma->0) = -100.93992804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2933768E-02 (-0.6632178E-04)
number of electron 45.0000000 magnetization
augmentation part 1.7794182 magnetization
Broyden mixing:
rms(total) = 0.47577E-02 rms(broyden)= 0.47494E-02
rms(prec ) = 0.53617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
6.5043 3.1320 2.1502 2.1502 1.7060 0.1248 0.6668 0.6668 1.2117 1.1231
1.1231 0.8569 0.8569 0.6359 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4055.21233497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.07654953
PAW double counting = 3734.22810674 -3723.94073568
entropy T*S EENTRO = -0.03550733
eigenvalues EBANDS = -534.49079516
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95460836 eV
energy without entropy = -100.91910103 energy(sigma->0) = -100.94277258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6085654E-03 (-0.2006677E-04)
number of electron 45.0000000 magnetization
augmentation part 1.7793027 magnetization
Broyden mixing:
rms(total) = 0.29341E-02 rms(broyden)= 0.29103E-02
rms(prec ) = 0.32465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
6.5428 3.0924 1.9364 1.9364 1.8714 1.2267 1.1188 1.1188 0.1248 0.6672
0.6672 0.9030 0.9030 0.8482 0.6336 0.6336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.41134180
-Hartree energ DENC = -4055.37368568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.07895755
PAW double counting = 3734.94007794 -3724.65299138
entropy T*S EENTRO = -0.03538446
eigenvalues EBANDS = -534.33229939
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95521692 eV
energy without entropy = -100.91983246 energy(sigma->0) = -100.94342210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------