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 2024.08.20 23:28:06
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 = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
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: 191-->195: H radical away from DMDMOS, D
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 0.368 0.499 0.499- 5 1.65 4 1.65 2 1.69 3 1.72
2 0.350 0.569 0.414- 6 1.45 1 1.69
3 0.450 0.496 0.531- 7 1.64 1 1.72
4 0.335 0.402 0.471- 8 1.42 1 1.65
5 0.315 0.526 0.579- 9 1.42 1 1.65
6 0.286 0.584 0.371- 12 1.10 10 1.10 11 1.11 2 1.45
7 0.519 0.456 0.576- 13 1.10 15 1.11 14 1.14 3 1.64
8 0.352 0.351 0.396- 18 1.09 16 1.10 17 1.10 4 1.42
9 0.306 0.609 0.623- 19 1.10 21 1.10 20 1.10 5 1.42
10 0.268 0.527 0.332- 6 1.10
11 0.245 0.602 0.418- 6 1.11
12 0.291 0.640 0.324- 6 1.10
13 0.508 0.386 0.588- 7 1.10
14 0.569 0.456 0.539- 7 1.14
15 0.531 0.490 0.639- 7 1.11
16 0.322 0.289 0.396- 8 1.10
17 0.342 0.386 0.333- 8 1.10
18 0.405 0.333 0.398- 8 1.09
19 0.351 0.625 0.662- 9 1.10
20 0.298 0.665 0.575- 9 1.10
21 0.263 0.605 0.668- 9 1.10
22 0.639 0.597 0.531-
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 .
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)
0.367586910 0.499389230 0.498946170
0.350474850 0.569079850 0.413847330
0.450009060 0.496336680 0.530884780
0.334784700 0.402067550 0.471270740
0.314707400 0.526171190 0.579199780
0.286264730 0.584332460 0.371401830
0.518680010 0.456388570 0.575531780
0.352097220 0.350509990 0.395518590
0.306423320 0.609473330 0.622602240
0.268228940 0.526874640 0.332138750
0.245375860 0.601982850 0.417724300
0.291486830 0.640349330 0.324458210
0.508406360 0.385771100 0.588068720
0.568844540 0.456043580 0.539311920
0.531183970 0.489898760 0.639093450
0.322323290 0.289017610 0.395870270
0.342280230 0.385980540 0.332545090
0.405219190 0.333116190 0.398308870
0.351088400 0.624584710 0.662117500
0.297552600 0.664565160 0.575399710
0.263158480 0.605337810 0.667682320
0.638575420 0.596942120 0.531311050
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
21 21
22 22
----------------------------------------------------------------------------------------
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= 40
number of dos NEDOS = 301 number of ions NIONS = 22
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 4 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 = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
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 = 57.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.381618 0.721154 1.981449 0.145632
Thomas-Fermi vector in A = 1.317250
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)
0.36758691 0.49938923 0.49894617
0.35047485 0.56907985 0.41384733
0.45000906 0.49633668 0.53088478
0.33478470 0.40206755 0.47127074
0.31470740 0.52617119 0.57919978
0.28626473 0.58433246 0.37140183
0.51868001 0.45638857 0.57553178
0.35209722 0.35050999 0.39551859
0.30642332 0.60947333 0.62260224
0.26822894 0.52687464 0.33213875
0.24537586 0.60198285 0.41772430
0.29148683 0.64034933 0.32445821
0.50840636 0.38577110 0.58806872
0.56884454 0.45604358 0.53931192
0.53118397 0.48989876 0.63909345
0.32232329 0.28901761 0.39587027
0.34228023 0.38598054 0.33254509
0.40521919 0.33311619 0.39830887
0.35108840 0.62458471 0.66211750
0.29755260 0.66456516 0.57539971
0.26315848 0.60533781 0.66768232
0.63857542 0.59694212 0.53131105
position of ions in cartesian coordinates (Angst):
7.35173820 7.49083845 7.48419255
7.00949700 8.53619775 6.20770995
9.00018120 7.44505020 7.96327170
6.69569400 6.03101325 7.06906110
6.29414800 7.89256785 8.68799670
5.72529460 8.76498690 5.57102745
10.37360020 6.84582855 8.63297670
7.04194440 5.25764985 5.93277885
6.12846640 9.14209995 9.33903360
5.36457880 7.90311960 4.98208125
4.90751720 9.02974275 6.26586450
5.82973660 9.60523995 4.86687315
10.16812720 5.78656650 8.82103080
11.37689080 6.84065370 8.08967880
10.62367940 7.34848140 9.58640175
6.44646580 4.33526415 5.93805405
6.84560460 5.78970810 4.98817635
8.10438380 4.99674285 5.97463305
7.02176800 9.36877065 9.93176250
5.95105200 9.96847740 8.63099565
5.26316960 9.08006715 10.01523480
12.77150840 8.95413180 7.96966575
--------------------------------------------------------------------------------------------------------
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 353706. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2075. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 67. kBytes
wavefun : 26255. 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 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1495
Maximum index for augmentation-charges 2262 (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 : 96
total energy-change (2. order) : 0.5144238E+03 (-0.1202812E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5703.02388336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.08127571
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.03903664
eigenvalues EBANDS = -312.12905160
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.42381692 eV
energy without entropy = 514.46285357 energy(sigma->0) = 514.43682914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3557317E+03 (-0.3342385E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5703.02388336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.08127571
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02674916
eigenvalues EBANDS = -667.87300599
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 158.69215002 eV
energy without entropy = 158.71889918 energy(sigma->0) = 158.70106640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2374005E+03 (-0.2356675E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5703.02388336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.08127571
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05640898
eigenvalues EBANDS = -905.24388778
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.70839160 eV
energy without entropy = -78.65198262 energy(sigma->0) = -78.68958861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EWEN = 3752.95762382
-Hartree energ DENC = -5820.90066902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.67996893
PAW double counting = 2923.18406438 -2916.64238455
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -830.10301979
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.30951094 eV
energy without entropy = -116.25309198 energy(sigma->0) = -116.29070462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1583678E+01 (-0.3071334E+00)
number of electron 56.9999966 magnetization
augmentation part 3.0576200 magnetization
Broyden mixing:
rms(total) = 0.45757E+00 rms(broyden)= 0.45748E+00
rms(prec ) = 0.48688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
1.1828 1.8263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5874.93920063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.69530599
PAW double counting = 3999.94562404 -3993.60979507
entropy T*S EENTRO = -0.05641893
eigenvalues EBANDS = -777.29029627
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.72583281 eV
energy without entropy = -114.66941387 energy(sigma->0) = -114.70702650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.4198149E+00 (-0.6877817E-01)
number of electron 56.9999966 magnetization
augmentation part 3.0817651 magnetization
Broyden mixing:
rms(total) = 0.13039E+00 rms(broyden)= 0.13036E+00
rms(prec ) = 0.15402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
2.2090 1.1869 1.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5903.57928665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.24415456
PAW double counting = 4601.93429647 -4595.57925727
entropy T*S EENTRO = -0.05073190
eigenvalues EBANDS = -749.80414120
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.30601791 eV
energy without entropy = -114.25528601 energy(sigma->0) = -114.28910728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.7754410E-01 (-0.1403950E-01)
number of electron 56.9999967 magnetization
augmentation part 2.9999831 magnetization
Broyden mixing:
rms(total) = 0.23530E+00 rms(broyden)= 0.23492E+00
rms(prec ) = 0.28323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
2.1760 1.3192 1.1070 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5921.20050052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.98109674
PAW double counting = 4736.47214804 -4730.16465713
entropy T*S EENTRO = -0.06161190
eigenvalues EBANDS = -732.78389711
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.22847381 eV
energy without entropy = -114.16686191 energy(sigma->0) = -114.20793651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1933838E-01 (-0.5064755E-02)
number of electron 56.9999966 magnetization
augmentation part 3.0750856 magnetization
Broyden mixing:
rms(total) = 0.69417E-01 rms(broyden)= 0.68301E-01
rms(prec ) = 0.98576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.1952 1.8595 1.0313 1.0313 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5919.40501837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.93038855
PAW double counting = 4722.34940823 -4716.01758297
entropy T*S EENTRO = -0.02918292
eigenvalues EBANDS = -734.56609603
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.20913543 eV
energy without entropy = -114.17995251 energy(sigma->0) = -114.19940779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1910115E-01 (-0.1405672E-02)
number of electron 56.9999966 magnetization
augmentation part 3.0730667 magnetization
Broyden mixing:
rms(total) = 0.45921E-01 rms(broyden)= 0.45892E-01
rms(prec ) = 0.68342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
2.2712 2.2712 1.3360 1.0112 1.0112 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5926.61108343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.08604159
PAW double counting = 4720.54424293 -4714.19335338
entropy T*S EENTRO = -0.03347601
eigenvalues EBANDS = -727.51135406
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.19003428 eV
energy without entropy = -114.15655828 energy(sigma->0) = -114.17887561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.3941447E-02 (-0.1658284E-02)
number of electron 56.9999967 magnetization
augmentation part 3.0282975 magnetization
Broyden mixing:
rms(total) = 0.10719E+00 rms(broyden)= 0.10689E+00
rms(prec ) = 0.13228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
2.3834 2.3834 1.4301 1.0896 1.0896 0.7851 0.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5935.08808525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.24738338
PAW double counting = 4702.20621144 -4695.86064089
entropy T*S EENTRO = -0.05668477
eigenvalues EBANDS = -719.16322482
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.18609283 eV
energy without entropy = -114.12940806 energy(sigma->0) = -114.16719791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1159917E-02 (-0.1280442E-02)
number of electron 56.9999966 magnetization
augmentation part 3.0722539 magnetization
Broyden mixing:
rms(total) = 0.56107E-01 rms(broyden)= 0.55672E-01
rms(prec ) = 0.70573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
3.0083 2.4653 1.4866 1.1787 0.9979 0.9979 0.6850 0.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5937.73252597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.26265416
PAW double counting = 4694.01534511 -4687.65651622
entropy T*S EENTRO = -0.03245061
eigenvalues EBANDS = -716.57038746
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.18493292 eV
energy without entropy = -114.15248231 energy(sigma->0) = -114.17411605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1572816E-02 (-0.2228009E-03)
number of electron 56.9999966 magnetization
augmentation part 3.0676421 magnetization
Broyden mixing:
rms(total) = 0.41470E-01 rms(broyden)= 0.41466E-01
rms(prec ) = 0.51542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
3.6139 2.5002 1.5803 1.5803 1.0606 1.0606 0.8940 0.8940 0.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5940.94711799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.30767313
PAW double counting = 4691.31864985 -4684.95715532
entropy T*S EENTRO = -0.03614571
eigenvalues EBANDS = -713.40135778
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.18650573 eV
energy without entropy = -114.15036003 energy(sigma->0) = -114.17445716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7325628E-02 (-0.4352317E-03)
number of electron 56.9999966 magnetization
augmentation part 3.0620352 magnetization
Broyden mixing:
rms(total) = 0.23764E-01 rms(broyden)= 0.23749E-01
rms(prec ) = 0.29562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
4.3907 2.4428 2.2722 1.5282 1.0060 1.0060 0.8958 0.8958 0.7505 0.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5943.82664720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.32762020
PAW double counting = 4690.46694561 -4684.10317951
entropy T*S EENTRO = -0.03965435
eigenvalues EBANDS = -710.54786418
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.19383136 eV
energy without entropy = -114.15417701 energy(sigma->0) = -114.18061325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
ANDS = -708.64524173
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.20214694 eV
energy without entropy = -114.15730842 energy(sigma->0) = -114.18720077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4559587E-02 (-0.3646411E-04)
number of electron 56.9999966 magnetization
augmentation part 3.0524196 magnetization
Broyden mixing:
rms(total) = 0.12218E-01 rms(broyden)= 0.12213E-01
rms(prec ) = 0.15388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
6.4199 3.1508 2.2949 1.9947 0.1528 1.3460 0.9950 0.9950 1.1090 1.1090
0.9597 0.9597 0.7418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5946.10588249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.32340787
PAW double counting = 4692.69089762 -4686.32656637
entropy T*S EENTRO = -0.04553903
eigenvalues EBANDS = -708.27197220
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.20670653 eV
energy without entropy = -114.16116750 energy(sigma->0) = -114.19152685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2088431E-02 (-0.2091717E-04)
number of electron 56.9999966 magnetization
augmentation part 3.0559535 magnetization
Broyden mixing:
rms(total) = 0.15478E-02 rms(broyden)= 0.13976E-02
rms(prec ) = 0.19320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7948
7.3194 3.6205 2.3312 2.3312 0.1528 1.3856 1.3856 0.9948 0.9948 1.0228
1.0228 0.9166 0.9166 0.7320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5946.12145447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.31960820
PAW double counting = 4692.66656659 -4686.30235421
entropy T*S EENTRO = -0.04324829
eigenvalues EBANDS = -708.25686086
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.20879496 eV
energy without entropy = -114.16554667 energy(sigma->0) = -114.19437886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1274380E-02 (-0.9289497E-05)
number of electron 56.9999966 magnetization
augmentation part 3.0565754 magnetization
Broyden mixing:
rms(total) = 0.34730E-02 rms(broyden)= 0.34634E-02
rms(prec ) = 0.42944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8202
7.7089 3.9011 2.4230 2.4230 1.5880 0.1528 1.1898 1.1898 0.9792 0.9792
1.0707 1.0707 1.0454 0.8396 0.7411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5946.12711697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.31643622
PAW double counting = 4692.54228759 -4686.17809580
entropy T*S EENTRO = -0.04284880
eigenvalues EBANDS = -708.24967966
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.21006934 eV
energy without entropy = -114.16722055 energy(sigma->0) = -114.19578641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5319806E-03 (-0.3493400E-05)
number of electron 56.9999966 magnetization
augmentation part 3.0556147 magnetization
Broyden mixing:
rms(total) = 0.50215E-03 rms(broyden)= 0.48318E-03
rms(prec ) = 0.65668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8833
8.2484 4.5721 2.5769 2.5769 1.7383 0.1528 1.4518 0.9877 0.9877 1.1787
1.1787 0.9389 0.9389 0.7387 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5946.16686287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.31636162
PAW double counting = 4692.28884988 -4685.92477424
entropy T*S EENTRO = -0.04345683
eigenvalues EBANDS = -708.20966696
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.21060132 eV
energy without entropy = -114.16714450 energy(sigma->0) = -114.19611571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2741278E-03 (-0.1867996E-05)
number of electron 56.9999966 magnetization
augmentation part 3.0555152 magnetization
Broyden mixing:
rms(total) = 0.46114E-03 rms(broyden)= 0.45869E-03
rms(prec ) = 0.61097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8857
8.2979 4.9470 2.7195 2.4500 1.9846 0.1528 1.3604 1.3604 1.0874 1.0874
0.9674 0.9674 1.0608 1.0608 0.7395 0.9067 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5946.16413742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.31560989
PAW double counting = 4692.11068391 -4685.74646684
entropy T*S EENTRO = -0.04351871
eigenvalues EBANDS = -708.21199436
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.21087545 eV
energy without entropy = -114.16735674 energy(sigma->0) = -114.19636921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1148903E-03 (-0.5935019E-06)
number of electron 56.9999966 magnetization
augmentation part 3.0553099 magnetization
Broyden mixing:
rms(total) = 0.10402E-02 rms(broyden)= 0.10393E-02
rms(prec ) = 0.12974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8948
8.4754 5.2111 2.8876 2.3905 2.2183 0.1528 1.5871 1.4293 0.9805 0.9805
1.1384 1.1384 1.0134 1.0134 0.7432 0.9531 0.9531 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5946.17923803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.31614914
PAW double counting = 4692.25148507 -4685.88728488
entropy T*S EENTRO = -0.04361359
eigenvalues EBANDS = -708.19743611
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.21099034 eV
energy without entropy = -114.16737675 energy(sigma->0) = -114.19645248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.8050029E-04 (-0.3429829E-06)
number of electron 56.9999966 magnetization
augmentation part 3.0556118 magnetization
Broyden mixing:
rms(total) = 0.15610E-03 rms(broyden)= 0.14724E-03
rms(prec ) = 0.19779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9245
8.5829 5.6831 3.2753 2.5875 2.2572 0.1528 1.5905 1.3957 1.3957 1.0479
1.0479 0.9889 0.9889 1.0506 1.0506 0.7431 0.8963 0.8963 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5946.16682710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.31560657
PAW double counting = 4692.24662363 -4685.88232220
entropy T*S EENTRO = -0.04342699
eigenvalues EBANDS = -708.20967281
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.21107084 eV
energy without entropy = -114.16764385 energy(sigma->0) = -114.19659518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4529312E-04 (-0.2253382E-06)
number of electron 56.9999966 magnetization
augmentation part 3.0557182 magnetization
Broyden mixing:
rms(total) = 0.42728E-03 rms(broyden)= 0.42626E-03
rms(prec ) = 0.52321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9640
8.7551 5.9401 3.7993 2.6226 2.3470 0.1528 1.5554 1.5121 1.5121 1.0058
1.0058 1.0659 1.0659 1.2381 1.0823 1.0823 1.0016 0.8965 0.8965 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3752.95762382
-Hartree energ DENC = -5946.16477844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.31539466
PAW double counting = 4692.21570284 -4685.85138082
entropy T*S EENTRO = -0.04336862
eigenvalues EBANDS = -708.21163383
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.21111613 eV
energy without entropy = -114.16774751 energy(sigma->0) = -114.19665993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------