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 0.508 0.553 0.671- 3 1.44
2 0.103 0.595 0.949-
3 0.463 0.542 0.745- 1 1.44
4 0.201 0.986 0.762-
5 0.777 0.395 0.781- 21 1.06
6 0.966 0.599 0.997-
7 0.063 0.049 0.742-
8 0.441 0.956 0.740-
9 0.798 0.212 0.988-
10 0.803 0.565 0.726-
11 0.836 0.849 0.690-
12 0.233 0.521 0.671-
13 0.857 0.989 0.548-
14 0.007 0.423 0.744-
15 0.075 0.240 0.607-
16 0.407 0.706 0.133-
17 0.849 0.893 0.718-
18 0.431 0.770 0.012-
19 0.797 0.111 0.116-
20 0.957 0.717 0.125-
21 0.742 0.356 0.744- 5 1.06
22 0.132 0.255 0.412-
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)
0.508218140 0.553370500 0.671406490
0.103260460 0.594779200 0.949218510
0.462641010 0.542247350 0.745198750
0.200954640 0.985728850 0.761618540
0.777073850 0.394612640 0.781251080
0.966118810 0.598855730 0.996834370
0.062746020 0.049385000 0.742223910
0.441403880 0.956361480 0.739769140
0.797822590 0.211831690 0.987657940
0.802578250 0.565050360 0.726164480
0.836423650 0.849091000 0.690179190
0.233142110 0.521312280 0.671319120
0.856822020 0.989368440 0.547813450
0.006799440 0.423004210 0.744461420
0.074783860 0.239546850 0.606983660
0.407045110 0.706113630 0.132754130
0.849175360 0.892678440 0.717989810
0.431229640 0.769532670 0.012146390
0.796920160 0.110632370 0.115837370
0.956623000 0.716758680 0.125196030
0.742048700 0.356443890 0.744370250
0.132124530 0.255460960 0.412299800
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)
0.50821814 0.55337050 0.67140649
0.10326046 0.59477920 0.94921851
0.46264101 0.54224735 0.74519875
0.20095464 0.98572885 0.76161854
0.77707385 0.39461264 0.78125108
0.96611881 0.59885573 0.99683437
0.06274602 0.04938500 0.74222391
0.44140388 0.95636148 0.73976914
0.79782259 0.21183169 0.98765794
0.80257825 0.56505036 0.72616448
0.83642365 0.84909100 0.69017919
0.23314211 0.52131228 0.67131912
0.85682202 0.98936844 0.54781345
0.00679944 0.42300421 0.74446142
0.07478386 0.23954685 0.60698366
0.40704511 0.70611363 0.13275413
0.84917536 0.89267844 0.71798981
0.43122964 0.76953267 0.01214639
0.79692016 0.11063237 0.11583737
0.95662300 0.71675868 0.12519603
0.74204870 0.35644389 0.74437025
0.13212453 0.25546096 0.41229980
position of ions in cartesian coordinates (Angst):
10.16436280 8.30055750 10.07109735
2.06520920 8.92168800 14.23827765
9.25282020 8.13371025 11.17798125
4.01909280 14.78593275 11.42427810
15.54147700 5.91918960 11.71876620
19.32237620 8.98283595 14.95251555
1.25492040 0.74077500 11.13335865
8.82807760 14.34542220 11.09653710
15.95645180 3.17747535 14.81486910
16.05156500 8.47575540 10.89246720
16.72847300 12.73636500 10.35268785
4.66284220 7.81968420 10.06978680
17.13644040 14.84052660 8.21720175
0.13598880 6.34506315 11.16692130
1.49567720 3.59320275 9.10475490
8.14090220 10.59170445 1.99131195
16.98350720 13.39017660 10.76984715
8.62459280 11.54299005 0.18219585
15.93840320 1.65948555 1.73756055
19.13246000 10.75138020 1.87794045
14.84097400 5.34665835 11.16555375
2.64249060 3.83191440 6.18449700
--------------------------------------------------------------------------------------------------------
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 258326. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2076. 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 1497
Maximum index for augmentation-charges 1503 (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 : 102
total energy-change (2. order) : 0.3602493E+03 (-0.1118086E+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 = -97.56802480
-Hartree energ DENC = -2026.66494391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.79032268
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02540182
eigenvalues EBANDS = -272.85951557
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.24932557 eV
energy without entropy = 360.27472739 energy(sigma->0) = 360.25779284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.2452874E+03 (-0.2373515E+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 = -97.56802480
-Hartree energ DENC = -2026.66494391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.79032268
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02341574
eigenvalues EBANDS = -518.14890079
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 114.96192643 eV
energy without entropy = 114.98534217 energy(sigma->0) = 114.96973168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.1401178E+03 (-0.1318423E+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 = -97.56802480
-Hartree energ DENC = -2026.66494391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.79032268
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.00243699
eigenvalues EBANDS = -658.28771840
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.15591244 eV
energy without entropy = -25.15347545 energy(sigma->0) = -25.15510011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3000440E+02 (-0.2819011E+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 = -97.56802480
-Hartree energ DENC = -2026.66494391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.79032268
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.14263839
eigenvalues EBANDS = -688.15191690
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.16031234 eV
energy without entropy = -55.01767394 energy(sigma->0) = -55.11276621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2197826E+01 (-0.2169578E+01)
number of electron 56.9999851 magnetization
augmentation part 2.9643097 magnetization
Broyden mixing:
rms(total) = 0.26949E+01 rms(broyden)= 0.26937E+01
rms(prec ) = 0.32111E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2026.66494391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.79032268
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.14342876
eigenvalues EBANDS = -690.34895298
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.35813878 eV
energy without entropy = -57.21471002 energy(sigma->0) = -57.31032919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7157524E+02 (-0.4627773E+02)
number of electron 57.0000028 magnetization
augmentation part 0.7635958 magnetization
Broyden mixing:
rms(total) = 0.64284E+01 rms(broyden)= 0.64246E+01
rms(prec ) = 0.77051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2813
0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2144.35429134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.82677176
PAW double counting = 2372.36078333 -2365.63630448
entropy T*S EENTRO = -0.03513196
eigenvalues EBANDS = -649.09850898
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.93338222 eV
energy without entropy = -128.89825026 energy(sigma->0) = -128.92167157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.9155914E+02 (-0.1106021E+02)
number of electron 56.9999913 magnetization
augmentation part 2.0195029 magnetization
Broyden mixing:
rms(total) = 0.19798E+01 rms(broyden)= 0.19692E+01
rms(prec ) = 0.24049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2443
0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2091.13480644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.66460074
PAW double counting = 2357.80226128 -2350.57155602
entropy T*S EENTRO = -0.10369940
eigenvalues EBANDS = -609.03433916
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.37423954 eV
energy without entropy = -37.27054014 energy(sigma->0) = -37.33967308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.1717499E+01 (-0.4765295E+01)
number of electron 56.9999889 magnetization
augmentation part 2.1167763 magnetization
Broyden mixing:
rms(total) = 0.17285E+01 rms(broyden)= 0.17237E+01
rms(prec ) = 0.21299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2740
0.4464 0.2534 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2091.69278599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.54409798
PAW double counting = 2386.97254216 -2379.70303240
entropy T*S EENTRO = -0.02794380
eigenvalues EBANDS = -610.18791639
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.09173899 eV
energy without entropy = -39.06379519 energy(sigma->0) = -39.08242439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4362334E+00 (-0.2780799E+01)
number of electron 56.9999884 magnetization
augmentation part 2.4212788 magnetization
Broyden mixing:
rms(total) = 0.20737E+01 rms(broyden)= 0.20711E+01
rms(prec ) = 0.26507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2921
0.6704 0.2508 0.1236 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2092.39626417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.31474648
PAW double counting = 2439.80435474 -2432.45901366
entropy T*S EENTRO = 0.03895605
eigenvalues EBANDS = -609.83405130
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.52797241 eV
energy without entropy = -39.56692846 energy(sigma->0) = -39.54095776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.1143941E+01 (-0.3193859E+01)
number of electron 56.9999925 magnetization
augmentation part 2.0169505 magnetization
Broyden mixing:
rms(total) = 0.19632E+01 rms(broyden)= 0.19597E+01
rms(prec ) = 0.24262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2929
0.8342 0.2570 0.1820 0.0957 0.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2100.35864649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.52687009
PAW double counting = 2503.96928124 -2496.63548868
entropy T*S EENTRO = -0.01538470
eigenvalues EBANDS = -600.87396283
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.38403191 eV
energy without entropy = -38.36864722 energy(sigma->0) = -38.37890368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.1155191E+00 (-0.8812290E+00)
number of electron 56.9999903 magnetization
augmentation part 1.5267241 magnetization
Broyden mixing:
rms(total) = 0.26481E+01 rms(broyden)= 0.26434E+01
rms(prec ) = 0.32459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2937
0.8935 0.3848 0.1728 0.1563 0.0775 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2101.36756022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.51665838
PAW double counting = 2557.71090783 -2550.31454808
entropy T*S EENTRO = 0.09997084
eigenvalues EBANDS = -599.91724096
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.26851277 eV
energy without entropy = -38.36848361 energy(sigma->0) = -38.30183638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.2029529E+01 (-0.4918633E+00)
number of electron 56.9999899 magnetization
augmentation part 2.2406952 magnetization
Broyden mixing:
rms(total) = 0.93662E+00 rms(broyden)= 0.92914E+00
rms(prec ) = 0.11492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2978
0.9383 0.4072 0.2854 0.1790 0.1032 0.0858 0.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2097.21246109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.25513279
PAW double counting = 2586.11579055 -2578.59466708
entropy T*S EENTRO = -0.19357141
eigenvalues EBANDS = -601.61250654
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.23898334 eV
energy without entropy = -36.04541193 energy(sigma->0) = -36.17445953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3187445E+00 (-0.4483079E+00)
number of electron 56.9999939 magnetization
augmentation part 1.6870552 magnetization
Broyden mixing:
rms(total) = 0.17386E+01 rms(broyden)= 0.17347E+01
rms(prec ) = 0.20768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2908
0.9240 0.5643 0.3201 0.1867 0.1254 0.0784 0.0784 0.0489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2101.82811545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.27947233
PAW double counting = 2621.04272204 -2613.52939865
entropy T*S EENTRO = -0.11622398
eigenvalues EBANDS = -597.40948358
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.55772785 eV
energy without entropy = -36.44150387 energy(sigma->0) = -36.51898652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8515702E+00 (-0.7115287E+00)
number of electron 56.9999935 magnetization
augmentation part 1.5631768 magnetization
Broyden mixing:
rms(total) = 0.28802E+01 rms(broyden)= 0.28739E+01
rms(prec ) = 0.35569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3305
1.2392 0.7847 0.3017 0.2543 0.1090 0.1090 0.0672 0.0672 0.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2101.15822226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.29967740
PAW double counting = 2642.85072579 -2635.28881672
entropy T*S EENTRO = -0.11912864
eigenvalues EBANDS = -598.99683309
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.40929808 eV
energy without entropy = -37.29016944 energy(sigma->0) = -37.36958853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.5264978E+00 (-0.3810209E+00)
number of electron 56.9999921 magnetization
augmentation part 1.9106889 magnetization
Broyden mixing:
rms(total) = 0.18044E+01 rms(broyden)= 0.17983E+01
rms(prec ) = 0.22523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3292
1.4614 0.7427 0.2962 0.2962 0.1192 0.1192 0.0737 0.0737 0.0743 0.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2100.11685774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.20521709
PAW double counting = 2704.45185779 -2696.77540074
entropy T*S EENTRO = -0.18434634
eigenvalues EBANDS = -599.46656982
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.88280032 eV
energy without entropy = -36.69845397 energy(sigma->0) = -36.82135153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.4951770E+00 (-0.1846168E+00)
number of electron 56.9999909 magnetization
augmentation part 2.0551480 magnetization
Broyden mixing:
rms(total) = 0.12855E+01 rms(broyden)= 0.12826E+01
rms(prec ) = 0.15618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3308
1.6996 0.7434 0.2625 0.2625 0.1428 0.1428 0.1360 0.0728 0.0728 0.0661
0.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2098.93500787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.01164422
PAW double counting = 2734.50406727 -2726.76650198
entropy T*S EENTRO = -0.27597737
eigenvalues EBANDS = -599.92914703
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.38762332 eV
energy without entropy = -36.11164595 energy(sigma->0) = -36.29563086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1159175E+00 (-0.3757089E+00)
number of electron 56.9999914 magnetization
augmentation part 1.9583738 magnetization
Broyden mixing:
rms(total) = 0.16221E+01 rms(broyden)= 0.16198E+01
rms(prec ) = 0.19693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3574
1.9712 0.7519 0.3749 0.2899 0.2899 0.1447 0.1447 0.0757 0.0757 0.0667
0.0667 0.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2101.00902703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.98133315
PAW double counting = 2774.45825808 -2766.69013856
entropy T*S EENTRO = -0.19723983
eigenvalues EBANDS = -597.81819103
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.27170578 eV
energy without entropy = -36.07446594 energy(sigma->0) = -36.20595916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6336737E+00 (-0.3992290E+00)
number of electron 56.9999974 magnetization
augmentation part 1.1811785 magnetization
Broyden mixing:
rms(total) = 0.29750E+01 rms(broyden)= 0.29701E+01
rms(prec ) = 0.36641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3387
1.9755 0.7525 0.3343 0.3343 0.3334 0.1445 0.1445 0.0812 0.0812 0.0678
0.0678 0.0372 0.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2103.54256094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.08729464
PAW double counting = 2812.37799535 -2804.60408298
entropy T*S EENTRO = -0.31394101
eigenvalues EBANDS = -595.91338396
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.90537945 eV
energy without entropy = -36.59143844 energy(sigma->0) = -36.80073245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1093341E+01 (-0.1505779E+00)
number of electron 56.9999932 magnetization
augmentation part 1.6253951 magnetization
Broyden mixing:
rms(total) = 0.14646E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.18297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3207
1.9560 0.7441 0.3666 0.3666 0.3131 0.1508 0.1371 0.0841 0.0841 0.0723
0.0723 0.0371 0.0530 0.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2102.39162182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.17788840
PAW double counting = 2815.11326765 -2807.31551467
entropy T*S EENTRO = -0.37784179
eigenvalues EBANDS = -596.02151531
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.81203808 eV
energy without entropy = -35.43419630 energy(sigma->0) = -35.68609082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.1282261E-01 (-0.8978851E-01)
number of electron 56.9999911 magnetization
augmentation part 1.8703828 magnetization
Broyden mixing:
rms(total) = 0.80615E+00 rms(broyden)= 0.80349E+00
rms(prec ) = 0.97881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3206
1.9424 0.7511 0.4474 0.4474 0.2850 0.1892 0.1229 0.1229 0.0956 0.0895
0.0895 0.0679 0.0679 0.0527 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2101.83343944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.01401450
PAW double counting = 2814.10944795 -2806.30211579
entropy T*S EENTRO = -0.32152714
eigenvalues EBANDS = -596.46889501
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.79921548 eV
energy without entropy = -35.47768833 energy(sigma->0) = -35.69203976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1583252E+00 (-0.4715094E-01)
number of electron 56.9999899 magnetization
augmentation part 2.1194919 magnetization
Broyden mixing:
rms(total) = 0.80295E+00 rms(broyden)= 0.80160E+00
rms(prec ) = 0.10199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3356
2.1303 0.7875 0.4489 0.4489 0.3663 0.2220 0.2220 0.1454 0.1454 0.0804
0.0804 0.0693 0.0693 0.0371 0.0624 0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2100.66319485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.90253492
PAW double counting = 2817.43993607 -2809.61187821
entropy T*S EENTRO = -0.17849639
eigenvalues EBANDS = -597.84974171
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.95754072 eV
energy without entropy = -35.77904434 energy(sigma->0) = -35.89804193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.3712381E+00 (-0.3151014E-01)
number of electron 56.9999942 magnetization
augmentation part 1.4849185 magnetization
Broyden mixing:
rms(total) = 0.19500E+01 rms(broyden)= 0.19474E+01
rms(prec ) = 0.24400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3734
2.2184 0.8111 0.8111 0.5301 0.5301 0.2973 0.2973 0.1503 0.1503 0.1029
0.0805 0.0805 0.0685 0.0685 0.0371 0.0614 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2103.45324340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.98055081
PAW double counting = 2843.33255768 -2835.51625488
entropy T*S EENTRO = -0.29748147
eigenvalues EBANDS = -595.37820699
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.32877879 eV
energy without entropy = -36.03129733 energy(sigma->0) = -36.22961831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.4587534E+00 (-0.1582071E+00)
number of electron 56.9999895 magnetization
augmentation part 2.1148340 magnetization
Broyden mixing:
rms(total) = 0.61100E+00 rms(broyden)= 0.60397E+00
rms(prec ) = 0.76939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3913
2.3407 0.8573 0.8573 0.5604 0.5604 0.4328 0.2904 0.2904 0.1510 0.1510
0.1025 0.0807 0.0807 0.0685 0.0685 0.0371 0.0615 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2102.29565929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.99902273
PAW double counting = 2858.09693425 -2850.25571190
entropy T*S EENTRO = -0.22961383
eigenvalues EBANDS = -596.18829681
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.87002539 eV
energy without entropy = -35.64041156 energy(sigma->0) = -35.79348745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.9362074E-01 (-0.2599332E-01)
number of electron 56.9999914 magnetization
augmentation part 1.9262810 magnetization
Broyden mixing:
rms(total) = 0.78671E+00 rms(broyden)= 0.78616E+00
rms(prec ) = 0.10197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3924
2.3006 1.0551 1.0551 0.5532 0.5532 0.4177 0.2729 0.2729 0.1513 0.1513
0.1211 0.1028 0.0806 0.0806 0.0685 0.0685 0.0371 0.0615 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2103.31578906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.94621588
PAW double counting = 2870.31597163 -2862.47636660
entropy T*S EENTRO = -0.35895721
eigenvalues EBANDS = -595.07802021
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.96364613 eV
energy without entropy = -35.60468892 energy(sigma->0) = -35.84399373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.5412530E-01 (-0.2064723E-01)
number of electron 56.9999898 magnetization
augmentation part 2.1278938 magnetization
Broyden mixing:
rms(total) = 0.55376E+00 rms(broyden)= 0.55265E+00
rms(prec ) = 0.70140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4010
2.3173 1.3087 0.9494 0.6098 0.6098 0.3491 0.3491 0.2854 0.2854 0.1507
0.1507 0.1066 0.1000 0.0807 0.0807 0.0685 0.0685 0.0371 0.0615 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2103.04261697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.94980565
PAW double counting = 2869.19250954 -2861.35016586
entropy T*S EENTRO = -0.26583384
eigenvalues EBANDS = -595.39651881
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.90952083 eV
energy without entropy = -35.64368699 energy(sigma->0) = -35.82090955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.6049083E-01 (-0.9930039E-03)
number of electron 56.9999897 magnetization
augmentation part 2.1324245 magnetization
Broyden mixing:
rms(total) = 0.50899E+00 rms(broyden)= 0.50886E+00
rms(prec ) = 0.63939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4447
2.3869 1.3073 1.0626 1.0626 0.5993 0.5993 0.4009 0.4009 0.2789 0.2789
0.1508 0.1508 0.1092 0.1020 0.0807 0.0807 0.0685 0.0685 0.0371 0.0615
0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2103.40089435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.95510463
PAW double counting = 2872.02264142 -2864.18222521
entropy T*S EENTRO = -0.27480284
eigenvalues EBANDS = -594.97215310
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.84903001 eV
energy without entropy = -35.57422717 energy(sigma->0) = -35.75742906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4984279E-01 (-0.5698911E-01)
number of electron 56.9999893 magnetization
augmentation part 2.2484624 magnetization
Broyden mixing:
rms(total) = 0.82566E+00 rms(broyden)= 0.82497E+00
rms(prec ) = 0.10331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4474
2.1728 2.1728 0.8824 0.8824 0.7330 0.4159 0.3821 0.3821 0.3417 0.2595
0.2595 0.1507 0.1507 0.1074 0.1016 0.0807 0.0807 0.0685 0.0685 0.0371
0.0615 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2103.12419678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.92230747
PAW double counting = 2873.72064191 -2865.86831486
entropy T*S EENTRO = -0.24388844
eigenvalues EBANDS = -595.30872155
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.89887280 eV
energy without entropy = -35.65498436 energy(sigma->0) = -35.81757665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.4831247E-01 (-0.3337608E-02)
number of electron 56.9999888 magnetization
augmentation part 2.2876524 magnetization
Broyden mixing:
rms(total) = 0.96099E+00 rms(broyden)= 0.96089E+00
rms(prec ) = 0.12048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5048
2.8747 2.4600 0.8636 0.8636 0.8123 0.4916 0.4916 0.4551 0.4551 0.3201
0.2812 0.2812 0.1508 0.1508 0.1081 0.1018 0.0807 0.0807 0.0685 0.0685
0.0371 0.0615 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2103.06175552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.92752000
PAW double counting = 2872.88332316 -2865.03232267
entropy T*S EENTRO = -0.17852023
eigenvalues EBANDS = -595.48872945
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.94718527 eV
energy without entropy = -35.76866503 energy(sigma->0) = -35.88767852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1055729E+00 (-0.2742857E-02)
number of electron 56.9999896 magnetization
augmentation part 2.1747073 magnetization
Broyden mixing:
rms(total) = 0.69421E+00 rms(broyden)= 0.69396E+00
rms(prec ) = 0.89677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4958
2.8601 2.4064 0.7640 0.7640 0.6572 0.6572 0.6274 0.5687 0.5687 0.2799
0.2799 0.2974 0.2077 0.1508 0.1508 0.1080 0.1018 0.0807 0.0807 0.0685
0.0685 0.0371 0.0615 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -97.56802480
-Hartree energ DENC = -2103.81823233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.97013118
PAW double counting = 2875.45780351 -2867.61851646
entropy T*S EENTRO = -0.29155713
eigenvalues EBANDS = -594.54454064
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.84161241 eV
energy without entropy = -35.55005528 energy(sigma->0) = -35.74442670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------