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 2024.08.21 23:00:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 3
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 0.685 0.608 0.729- 3 1.61
2 0.180 0.529 0.033- 7 1.18
3 0.637 0.522 0.717- 1 1.61
4 0.201 0.044 0.640-
5 0.073 0.522 0.662-
6 0.958 0.778 0.893-
7 0.163 0.540 0.108- 2 1.18
8 0.585 0.865 0.752- 18 1.15
9 0.019 0.248 0.071-
10 0.797 0.714 0.618-
11 0.863 0.859 0.766-
12 0.355 0.472 0.579-
13 0.170 0.476 0.460-
14 0.742 0.168 0.992-
15 0.443 0.371 0.102-
16 0.590 0.658 0.100- 22 0.74
17 0.010 0.879 0.781-
18 0.612 0.832 0.693- 8 1.15
19 0.024 0.475 0.163-
20 0.961 0.799 0.984-
21 0.970 0.377 0.641-
22 0.618 0.689 0.102- 16 0.74
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)
0.685198630 0.607755980 0.728791090
0.179642280 0.528677670 0.032921680
0.637497770 0.521979980 0.716595110
0.201034850 0.043846070 0.639997610
0.073477690 0.522065190 0.661939790
0.957869400 0.778483710 0.892768970
0.162891740 0.539637010 0.107694520
0.585133010 0.864931920 0.752456490
0.018729900 0.248384140 0.070862410
0.796684050 0.714071210 0.617988140
0.862906390 0.858691580 0.766401780
0.354872910 0.471576820 0.579361860
0.169691700 0.476473680 0.459623980
0.742356300 0.167989570 0.992142830
0.443058720 0.370679310 0.101563190
0.590251870 0.657886460 0.099955650
0.010152840 0.878560160 0.780749900
0.612322900 0.831507490 0.693434460
0.024459300 0.474767760 0.163445060
0.960971650 0.798897260 0.984107230
0.969950610 0.377266950 0.641424590
0.618488410 0.689318510 0.101651600
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= 42
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 = 0.60E-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 13
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)
0.68519863 0.60775598 0.72879109
0.17964228 0.52867767 0.03292168
0.63749777 0.52197998 0.71659511
0.20103485 0.04384607 0.63999761
0.07347769 0.52206519 0.66193979
0.95786940 0.77848371 0.89276897
0.16289174 0.53963701 0.10769452
0.58513301 0.86493192 0.75245649
0.01872990 0.24838414 0.07086241
0.79668405 0.71407121 0.61798814
0.86290639 0.85869158 0.76640178
0.35487291 0.47157682 0.57936186
0.16969170 0.47647368 0.45962398
0.74235630 0.16798957 0.99214283
0.44305872 0.37067931 0.10156319
0.59025187 0.65788646 0.09995565
0.01015284 0.87856016 0.78074990
0.61232290 0.83150749 0.69343446
0.02445930 0.47476776 0.16344506
0.96097165 0.79889726 0.98410723
0.96995061 0.37726695 0.64142459
0.61848841 0.68931851 0.10165160
position of ions in cartesian coordinates (Angst):
13.70397260 9.11633970 10.93186635
3.59284560 7.93016505 0.49382520
12.74995540 7.82969970 10.74892665
4.02069700 0.65769105 9.59996415
1.46955380 7.83097785 9.92909685
19.15738800 11.67725565 13.39153455
3.25783480 8.09455515 1.61541780
11.70266020 12.97397880 11.28684735
0.37459800 3.72576210 1.06293615
15.93368100 10.71106815 9.26982210
17.25812780 12.88037370 11.49602670
7.09745820 7.07365230 8.69042790
3.39383400 7.14710520 6.89435970
14.84712600 2.51984355 14.88214245
8.86117440 5.56018965 1.52344785
11.80503740 9.86829690 1.49933475
0.20305680 13.17840240 11.71124850
12.24645800 12.47261235 10.40151690
0.48918600 7.12151640 2.45167590
19.21943300 11.98345890 14.76160845
19.39901220 5.65900425 9.62136885
12.36976820 10.33977765 1.52477400
--------------------------------------------------------------------------------------------------------
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 258321. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2071. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 67. kBytes
wavefun : 18378. 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 1486
Maximum index for augmentation-charges 1495 (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 : 93
total energy-change (2. order) : 0.3955783E+03 (-0.1105934E+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 = 4.32969708
-Hartree energ DENC = -2109.10546807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.13666349
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = 0.03140139
eigenvalues EBANDS = -259.39087926
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.57830361 eV
energy without entropy = 395.54690222 energy(sigma->0) = 395.56783648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.2916800E+03 (-0.2863218E+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 = 4.32969708
-Hartree energ DENC = -2109.10546807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.13666349
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02536315
eigenvalues EBANDS = -551.01413033
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.89828800 eV
energy without entropy = 103.92365115 energy(sigma->0) = 103.90674239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1373762E+03 (-0.1303639E+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 = 4.32969708
-Hartree energ DENC = -2109.10546807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.13666349
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.16193823
eigenvalues EBANDS = -688.25379637
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.47795311 eV
energy without entropy = -33.31601488 energy(sigma->0) = -33.42397370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.2937041E+02 (-0.2541778E+02)
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 = 4.32969708
-Hartree energ DENC = -2109.10546807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.13666349
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.25008795
eigenvalues EBANDS = -717.53605565
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.84836212 eV
energy without entropy = -62.59827417 energy(sigma->0) = -62.76499947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1304990E+01 (-0.1254159E+01)
number of electron 57.0000045 magnetization
augmentation part 3.1003289 magnetization
Broyden mixing:
rms(total) = 0.24362E+01 rms(broyden)= 0.24347E+01
rms(prec ) = 0.28951E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2109.10546807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.13666349
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.24517714
eigenvalues EBANDS = -718.84595648
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.15335214 eV
energy without entropy = -63.90817500 energy(sigma->0) = -64.07162643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.5746087E+02 (-0.1562661E+02)
number of electron 57.0000062 magnetization
augmentation part 0.9357546 magnetization
Broyden mixing:
rms(total) = 0.53335E+01 rms(broyden)= 0.53306E+01
rms(prec ) = 0.64625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2944
0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2234.91416961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.82135910
PAW double counting = 2401.90107077 -2395.23690234
entropy T*S EENTRO = -0.04522159
eigenvalues EBANDS = -656.04138059
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.61422293 eV
energy without entropy = -121.56900134 energy(sigma->0) = -121.59914907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.7071077E+02 (-0.2832070E+01)
number of electron 57.0000034 magnetization
augmentation part 2.0234698 magnetization
Broyden mixing:
rms(total) = 0.17530E+01 rms(broyden)= 0.17481E+01
rms(prec ) = 0.21763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3003
0.3415 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2179.91965950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.59474866
PAW double counting = 2374.84452329 -2367.57318567
entropy T*S EENTRO = -0.18843628
eigenvalues EBANDS = -638.56246848
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.90345665 eV
energy without entropy = -50.71502037 energy(sigma->0) = -50.84064456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4604897E+01 (-0.2829855E+01)
number of electron 57.0000044 magnetization
augmentation part 1.8754100 magnetization
Broyden mixing:
rms(total) = 0.34931E+01 rms(broyden)= 0.34908E+01
rms(prec ) = 0.43340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
0.3940 0.3940 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2176.31229531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.19362194
PAW double counting = 2404.54132492 -2397.13854834
entropy T*S EENTRO = -0.02313962
eigenvalues EBANDS = -646.67033823
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.50835330 eV
energy without entropy = -55.48521368 energy(sigma->0) = -55.50064009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3757933E+01 (-0.1137181E+01)
number of electron 57.0000031 magnetization
augmentation part 2.6277796 magnetization
Broyden mixing:
rms(total) = 0.22856E+01 rms(broyden)= 0.22828E+01
rms(prec ) = 0.29897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3445
0.8699 0.2976 0.1307 0.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2174.28176675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.12974949
PAW double counting = 2431.41864306 -2423.93422865
entropy T*S EENTRO = -0.05754065
eigenvalues EBANDS = -644.92629785
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.75042002 eV
energy without entropy = -51.69287936 energy(sigma->0) = -51.73123980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2053420E+00 (-0.2076036E+01)
number of electron 57.0000059 magnetization
augmentation part 1.7722493 magnetization
Broyden mixing:
rms(total) = 0.34766E+01 rms(broyden)= 0.34745E+01
rms(prec ) = 0.43549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3260
0.9853 0.3454 0.1616 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2180.65109621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.41077997
PAW double counting = 2523.70905116 -2516.17720225
entropy T*S EENTRO = -0.01723110
eigenvalues EBANDS = -639.13108488
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.95576198 eV
energy without entropy = -51.93853088 energy(sigma->0) = -51.95001828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.1332412E+01 (-0.1865560E+01)
number of electron 57.0000043 magnetization
augmentation part 1.7662377 magnetization
Broyden mixing:
rms(total) = 0.27139E+01 rms(broyden)= 0.27105E+01
rms(prec ) = 0.32748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3630
1.2411 0.4578 0.2533 0.1137 0.0562 0.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2182.23523655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.49410803
PAW double counting = 2552.32381857 -2544.75876300
entropy T*S EENTRO = -0.05748795
eigenvalues EBANDS = -636.29081015
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.62334972 eV
energy without entropy = -50.56586177 energy(sigma->0) = -50.60418707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.1085121E+00 (-0.2043027E+01)
number of electron 57.0000034 magnetization
augmentation part 2.7210131 magnetization
Broyden mixing:
rms(total) = 0.18089E+01 rms(broyden)= 0.18069E+01
rms(prec ) = 0.22776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3834
1.5438 0.3917 0.3917 0.1224 0.1224 0.0559 0.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2176.54222978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.28661077
PAW double counting = 2589.73612645 -2582.01156881
entropy T*S EENTRO = -0.14378091
eigenvalues EBANDS = -641.74101671
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.51483766 eV
energy without entropy = -50.37105674 energy(sigma->0) = -50.46691068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.1469823E+01 (-0.4826673E+00)
number of electron 57.0000037 magnetization
augmentation part 2.1924054 magnetization
Broyden mixing:
rms(total) = 0.12052E+01 rms(broyden)= 0.12041E+01
rms(prec ) = 0.15475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3725
1.6616 0.4270 0.4270 0.1344 0.1242 0.0945 0.0557 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2182.63627183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.60535707
PAW double counting = 2650.22043736 -2642.50255007
entropy T*S EENTRO = -0.06837740
eigenvalues EBANDS = -634.56463145
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.04501499 eV
energy without entropy = -48.97663759 energy(sigma->0) = -49.02222252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1269765E+00 (-0.4165737E+00)
number of electron 57.0000046 magnetization
augmentation part 2.0959875 magnetization
Broyden mixing:
rms(total) = 0.19742E+01 rms(broyden)= 0.19722E+01
rms(prec ) = 0.25122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4027
1.9404 0.5892 0.4334 0.2374 0.1263 0.1263 0.0594 0.0594 0.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2182.93933317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.62123396
PAW double counting = 2673.10647191 -2665.35814452
entropy T*S EENTRO = -0.09913087
eigenvalues EBANDS = -634.15015717
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.91803853 eV
energy without entropy = -48.81890766 energy(sigma->0) = -48.88499491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1316155E+01 (-0.3679967E+00)
number of electron 57.0000064 magnetization
augmentation part 1.0328714 magnetization
Broyden mixing:
rms(total) = 0.34857E+01 rms(broyden)= 0.34843E+01
rms(prec ) = 0.43112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3710
1.9569 0.6221 0.3459 0.2932 0.1191 0.1191 0.0900 0.0569 0.0569 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2190.19160043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.96772955
PAW double counting = 2743.78001554 -2736.02272871
entropy T*S EENTRO = 0.00418070
eigenvalues EBANDS = -628.67281160
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.23419361 eV
energy without entropy = -50.23837431 energy(sigma->0) = -50.23558718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.1722407E+01 (-0.1990753E+00)
number of electron 57.0000055 magnetization
augmentation part 1.6105209 magnetization
Broyden mixing:
rms(total) = 0.24831E+01 rms(broyden)= 0.24822E+01
rms(prec ) = 0.30619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3834
2.1124 0.6824 0.3942 0.2548 0.2548 0.1166 0.1166 0.1164 0.0588 0.0588
0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2187.68529813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.89824303
PAW double counting = 2740.09382582 -2732.29809651
entropy T*S EENTRO = -0.26979428
eigenvalues EBANDS = -629.15168785
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.51178659 eV
energy without entropy = -48.24199231 energy(sigma->0) = -48.42185516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.4981741E+00 (-0.2192282E+00)
number of electron 57.0000041 magnetization
augmentation part 1.9480393 magnetization
Broyden mixing:
rms(total) = 0.12536E+01 rms(broyden)= 0.12524E+01
rms(prec ) = 0.15329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3982
2.2769 0.7633 0.5227 0.2562 0.2562 0.2031 0.1160 0.1160 0.0992 0.0586
0.0586 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2186.76089441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.82784267
PAW double counting = 2754.46677330 -2746.62066085
entropy T*S EENTRO = -0.33196536
eigenvalues EBANDS = -629.49572914
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.01361245 eV
energy without entropy = -47.68164710 energy(sigma->0) = -47.90295733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1916072E+01 (-0.9332935E+00)
number of electron 57.0000071 magnetization
augmentation part 0.9869100 magnetization
Broyden mixing:
rms(total) = 0.37813E+01 rms(broyden)= 0.37792E+01
rms(prec ) = 0.46716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3782
2.2732 0.7957 0.4809 0.2949 0.2949 0.2360 0.1105 0.1105 0.1084 0.0586
0.0586 0.0519 0.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2189.09585371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.90863373
PAW double counting = 2773.56488147 -2765.73165852
entropy T*S EENTRO = -0.09623707
eigenvalues EBANDS = -629.38047156
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.92968434 eV
energy without entropy = -49.83344727 energy(sigma->0) = -49.89760532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.2065955E+01 (-0.2183196E+00)
number of electron 57.0000042 magnetization
augmentation part 1.8535898 magnetization
Broyden mixing:
rms(total) = 0.95181E+00 rms(broyden)= 0.94862E+00
rms(prec ) = 0.11755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3639
2.3000 0.8034 0.4570 0.3098 0.3098 0.2673 0.1062 0.1062 0.1057 0.1057
0.0586 0.0586 0.0516 0.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2186.87822690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.86786344
PAW double counting = 2768.71740695 -2760.84576352
entropy T*S EENTRO = -0.51783068
eigenvalues EBANDS = -629.10820002
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.86372941 eV
energy without entropy = -47.34589873 energy(sigma->0) = -47.69111918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) :-0.9122744E-01 (-0.1356688E+00)
number of electron 57.0000034 magnetization
augmentation part 2.3562225 magnetization
Broyden mixing:
rms(total) = 0.84150E+00 rms(broyden)= 0.83917E+00
rms(prec ) = 0.10308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3580
2.2917 0.8109 0.4134 0.4134 0.2977 0.2977 0.2136 0.1050 0.1050 0.1010
0.1010 0.0586 0.0586 0.0519 0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2185.68075447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.70064635
PAW double counting = 2768.50674787 -2760.61156892
entropy T*S EENTRO = -0.33304244
eigenvalues EBANDS = -630.43800657
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.95495685 eV
energy without entropy = -47.62191441 energy(sigma->0) = -47.84394270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.3989238E+00 (-0.1686548E+00)
number of electron 57.0000028 magnetization
augmentation part 2.6101219 magnetization
Broyden mixing:
rms(total) = 0.15196E+01 rms(broyden)= 0.15191E+01
rms(prec ) = 0.18943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3573
2.2687 0.8417 0.4589 0.4589 0.3747 0.3747 0.2318 0.1123 0.1123 0.1027
0.1027 0.0586 0.0586 0.0590 0.0519 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2184.80685487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.62999279
PAW double counting = 2766.11973337 -2758.20945841
entropy T*S EENTRO = -0.09835976
eigenvalues EBANDS = -631.88995514
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.35388069 eV
energy without entropy = -48.25552093 energy(sigma->0) = -48.32109410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1548868E+00 (-0.2010642E-01)
number of electron 57.0000030 magnetization
augmentation part 2.5998860 magnetization
Broyden mixing:
rms(total) = 0.14944E+01 rms(broyden)= 0.14943E+01
rms(prec ) = 0.18594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3645
2.1928 1.0258 0.5881 0.5881 0.3622 0.3622 0.2259 0.1313 0.1313 0.1076
0.1076 0.0988 0.0586 0.0586 0.0521 0.0532 0.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2184.32021033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.62981325
PAW double counting = 2764.32634737 -2756.40849830
entropy T*S EENTRO = -0.16154955
eigenvalues EBANDS = -632.47569129
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.50876751 eV
energy without entropy = -48.34721796 energy(sigma->0) = -48.45491766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6624572E+00 (-0.2738057E-01)
number of electron 57.0000028 magnetization
augmentation part 2.7086090 magnetization
Broyden mixing:
rms(total) = 0.17704E+01 rms(broyden)= 0.17703E+01
rms(prec ) = 0.21947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3695
2.1596 1.3885 0.6898 0.4201 0.3751 0.3751 0.2458 0.1642 0.1461 0.1080
0.1080 0.1079 0.0879 0.0586 0.0586 0.0521 0.0525 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2182.74200647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.53995048
PAW double counting = 2758.34015412 -2750.40266603
entropy T*S EENTRO = -0.10010616
eigenvalues EBANDS = -634.70757197
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.17122469 eV
energy without entropy = -49.07111853 energy(sigma->0) = -49.13785597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.5070456E+00 (-0.6756966E-02)
number of electron 57.0000030 magnetization
augmentation part 2.5896147 magnetization
Broyden mixing:
rms(total) = 0.14342E+01 rms(broyden)= 0.14342E+01
rms(prec ) = 0.17825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3839
2.1507 1.6070 0.7555 0.3968 0.3968 0.3985 0.2788 0.2788 0.2288 0.1145
0.1145 0.1038 0.1038 0.0911 0.0586 0.0586 0.0520 0.0526 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2183.47837522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.58661449
PAW double counting = 2761.39965919 -2753.47491047
entropy T*S EENTRO = -0.25200966
eigenvalues EBANDS = -633.34617877
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.66417912 eV
energy without entropy = -48.41216945 energy(sigma->0) = -48.58017590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.2823614E+00 (-0.1519832E-01)
number of electron 57.0000033 magnetization
augmentation part 2.4266219 magnetization
Broyden mixing:
rms(total) = 0.11236E+01 rms(broyden)= 0.11234E+01
rms(prec ) = 0.14023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4085
2.0035 2.0035 0.9216 0.5164 0.3901 0.3901 0.3700 0.3700 0.2113 0.1832
0.1178 0.1178 0.1046 0.1046 0.0906 0.0586 0.0586 0.0520 0.0526 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2184.18144438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.61753150
PAW double counting = 2764.59111786 -2756.67713240
entropy T*S EENTRO = -0.35172988
eigenvalues EBANDS = -632.28118173
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.38181769 eV
energy without entropy = -48.03008782 energy(sigma->0) = -48.26457440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1295155E+00 (-0.4176333E-01)
number of electron 57.0000028 magnetization
augmentation part 2.6637290 magnetization
Broyden mixing:
rms(total) = 0.15734E+01 rms(broyden)= 0.15732E+01
rms(prec ) = 0.19458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4554
2.2225 2.2225 1.3960 0.6889 0.3633 0.3633 0.3923 0.3671 0.3671 0.2039
0.1651 0.1184 0.1184 0.1043 0.1043 0.0909 0.0586 0.0586 0.0520 0.0526
0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2183.89070873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.60596657
PAW double counting = 2764.85943845 -2756.94375221
entropy T*S EENTRO = -0.15351222
eigenvalues EBANDS = -632.88978634
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.51133314 eV
energy without entropy = -48.35782092 energy(sigma->0) = -48.46016240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.4530925E+00 (-0.1037248E+00)
number of electron 57.0000038 magnetization
augmentation part 2.1279674 magnetization
Broyden mixing:
rms(total) = 0.10334E+01 rms(broyden)= 0.10321E+01
rms(prec ) = 0.12546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4484
2.2319 2.2319 1.2002 0.6994 0.4882 0.3859 0.3859 0.3881 0.3881 0.2837
0.2003 0.1699 0.1190 0.1190 0.1043 0.1043 0.0909 0.0586 0.0586 0.0520
0.0526 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2186.01097770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.72763519
PAW double counting = 2773.45552437 -2765.57078027
entropy T*S EENTRO = -0.46568669
eigenvalues EBANDS = -630.09497683
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.05824060 eV
energy without entropy = -47.59255391 energy(sigma->0) = -47.90301170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3429410E-01 (-0.1253511E-02)
number of electron 57.0000033 magnetization
augmentation part 2.3537387 magnetization
Broyden mixing:
rms(total) = 0.79720E+00 rms(broyden)= 0.79704E+00
rms(prec ) = 0.98105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4688
2.2297 2.2297 1.3813 0.6555 0.6555 0.6265 0.3706 0.3706 0.3957 0.3957
0.2902 0.2060 0.1635 0.1189 0.1189 0.1043 0.1043 0.0909 0.0586 0.0586
0.0520 0.0526 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2185.57548971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.68174567
PAW double counting = 2771.68726213 -2763.79315563
entropy T*S EENTRO = -0.38205395
eigenvalues EBANDS = -630.54327634
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.02394650 eV
energy without entropy = -47.64189255 energy(sigma->0) = -47.89659518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.4596120E-01 (-0.7245272E-02)
number of electron 57.0000035 magnetization
augmentation part 2.2385282 magnetization
Broyden mixing:
rms(total) = 0.66403E+00 rms(broyden)= 0.66394E+00
rms(prec ) = 0.81198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5024
2.1937 2.1937 1.2277 1.2277 1.2000 0.5989 0.3712 0.3712 0.3976 0.3976
0.4097 0.2877 0.2043 0.1654 0.1189 0.1189 0.1043 0.1043 0.0909 0.0586
0.0586 0.0520 0.0526 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2186.00996234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.69841457
PAW double counting = 2772.90374055 -2765.01494160
entropy T*S EENTRO = -0.42839361
eigenvalues EBANDS = -630.02786419
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.97798530 eV
energy without entropy = -47.54959169 energy(sigma->0) = -47.83518743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.2578462E-02 (-0.4933766E-02)
number of electron 57.0000039 magnetization
augmentation part 2.0842483 magnetization
Broyden mixing:
rms(total) = 0.83322E+00 rms(broyden)= 0.83305E+00
rms(prec ) = 0.10123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4970
2.1538 2.1538 1.4041 1.4041 1.0524 0.5922 0.3732 0.3732 0.4443 0.3836
0.3836 0.2626 0.2626 0.2053 0.1646 0.1189 0.1189 0.1043 0.1043 0.0909
0.0586 0.0586 0.0520 0.0526 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2186.20579272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.68930446
PAW double counting = 2773.45497421 -2765.56447930
entropy T*S EENTRO = -0.48887640
eigenvalues EBANDS = -629.76155842
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.97540683 eV
energy without entropy = -47.48653043 energy(sigma->0) = -47.81244803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3227348E-01 (-0.3454281E-03)
number of electron 57.0000038 magnetization
augmentation part 2.1325464 magnetization
Broyden mixing:
rms(total) = 0.52282E+00 rms(broyden)= 0.52272E+00
rms(prec ) = 0.64024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4861
2.1792 2.1792 1.4004 1.4004 1.0419 0.5908 0.4627 0.3738 0.3738 0.3920
0.3920 0.2786 0.2786 0.1143 0.2049 0.1649 0.1189 0.1189 0.1043 0.1043
0.0909 0.0586 0.0586 0.0520 0.0526 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2186.05944403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.66668282
PAW double counting = 2772.56861546 -2764.67321578
entropy T*S EENTRO = -0.49614912
eigenvalues EBANDS = -629.85064404
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.94313335 eV
energy without entropy = -47.44698423 energy(sigma->0) = -47.77775031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2399043E-01 (-0.1138706E-02)
number of electron 57.0000038 magnetization
augmentation part 2.1540817 magnetization
Broyden mixing:
rms(total) = 0.57139E+00 rms(broyden)= 0.57137E+00
rms(prec ) = 0.70298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5348
2.2406 2.2406 1.4138 1.4138 0.9608 0.8895 0.8895 0.5430 0.4848 0.4220
0.4220 0.3751 0.3751 0.2933 0.2933 0.2046 0.1651 0.1189 0.1189 0.1043
0.1043 0.0909 0.0586 0.0586 0.0520 0.0526 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2185.89675115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.63652709
PAW double counting = 2771.53202301 -2763.63215046
entropy T*S EENTRO = -0.47595753
eigenvalues EBANDS = -630.03183608
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.96712378 eV
energy without entropy = -47.49116625 energy(sigma->0) = -47.80847127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.2955567E-01 (-0.2137082E-01)
number of electron 57.0000040 magnetization
augmentation part 2.0865411 magnetization
Broyden mixing:
rms(total) = 0.26511E+00 rms(broyden)= 0.26364E+00
rms(prec ) = 0.32763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5246
2.2467 2.2467 1.4876 1.4876 0.9513 0.8983 0.8983 0.5428 0.4868 0.4215
0.4215 0.3751 0.3751 0.2937 0.2937 0.2046 0.1651 0.1189 0.1189 0.1043
0.1043 0.0909 0.0586 0.0586 0.0520 0.0526 0.0526 0.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4.32969708
-Hartree energ DENC = -2185.82738376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.60889216
PAW double counting = 2771.18061084 -2763.27282290
entropy T*S EENTRO = -0.54309021
eigenvalues EBANDS = -629.98479557
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.93756811 eV
energy without entropy = -47.39447790 energy(sigma->0) = -47.75653804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------