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 2024.09.03 18:17:16
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
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 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 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 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 = 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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.560 0.156 0.458- 31 2.32
2 0.167 0.211 0.403- 18 2.12 16 2.30
3 0.282 0.670 0.909-
4 0.998 0.366 0.746- 17 2.02 20 2.16
5 0.995 0.693 0.404- 28 2.45 23 2.59
6 0.662 0.844 0.269-
7 0.730 0.017 0.649- 15 2.33
8 0.588 0.903 0.940-
9 0.637 0.688 0.353- 28 1.00 32 1.76 33 2.17 21 2.47
10 0.772 0.558 0.518- 19 2.28 28 2.42 32 2.47 26 2.59
11 0.435 0.069 0.744- 12 0.85 30 2.60
12 0.365 0.102 0.760- 11 0.85
13 0.843 0.414 0.998- 20 1.40
14 0.890 0.031 0.971- 22 2.47
15 0.596 0.010 0.456- 25 2.25 7 2.33
16 0.297 0.291 0.527- 2 2.30
17 0.187 0.299 0.792- 4 2.02
18 0.200 0.151 0.243- 27 1.63 2 2.12
19 0.513 0.504 0.548- 10 2.28
20 0.823 0.366 0.902- 35 1.26 13 1.40 4 2.16
21 0.460 0.640 0.184- 33 1.63 32 2.17 23 2.25 9 2.47
22 0.838 0.155 0.970- 14 2.47
23 0.172 0.640 0.225- 21 2.25 5 2.59
24 0.732 0.565 0.062- 33 2.12
25 0.304 0.001 0.469- 15 2.25
26 0.899 0.437 0.494- 10 2.59
27 0.400 0.133 0.204- 18 1.63
28 0.703 0.646 0.369- 9 1.00 32 1.27 33 1.81 10 2.42 5 2.45
29 0.960 0.756 0.111-
30 0.297 0.954 0.813- 11 2.60
31 0.804 0.226 0.454- 1 2.32
32 0.587 0.601 0.348- 28 1.27 33 1.30 9 1.76 21 2.17 10 2.47
33 0.633 0.600 0.232- 32 1.30 21 1.63 28 1.81 24 2.12 9 2.17
34 0.381 0.431 0.086-
35 0.702 0.323 0.896- 20 1.26
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.560275880 0.156214200 0.458104150
0.166961260 0.211091850 0.402792920
0.281835420 0.669852020 0.909021600
0.998336300 0.365729590 0.745602420
0.995201800 0.693293350 0.404061370
0.662279390 0.843511100 0.269204560
0.730075980 0.016979700 0.648631280
0.588170880 0.902993640 0.940065980
0.636508020 0.688467910 0.352536250
0.771919920 0.558198600 0.518012410
0.434621800 0.069236700 0.744124490
0.365344690 0.101775850 0.760365170
0.842941340 0.413520160 0.997583110
0.889706710 0.030811470 0.971379100
0.595854980 0.010156960 0.455832230
0.296641720 0.291467340 0.527273330
0.187252470 0.298736600 0.792235790
0.199993720 0.150652510 0.242710570
0.512917320 0.504069320 0.547793580
0.823164870 0.366300910 0.902160180
0.459520700 0.639589010 0.183648910
0.837670950 0.154815560 0.970014370
0.172288790 0.639735530 0.224928370
0.731635180 0.564649970 0.062015840
0.304478660 0.000631020 0.469376810
0.899418940 0.437185090 0.494305810
0.399752000 0.132804120 0.203632540
0.703364610 0.645547290 0.369030570
0.959837860 0.755710990 0.111066800
0.297095710 0.954416560 0.813440340
0.803526580 0.226308150 0.453876570
0.587095700 0.601031150 0.347905760
0.633448490 0.600388340 0.232497610
0.381398270 0.430763880 0.085501330
0.702266240 0.322990910 0.895982130
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
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.134E-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 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.56027588 0.15621420 0.45810415
0.16696126 0.21109185 0.40279292
0.28183542 0.66985202 0.90902160
0.99833630 0.36572959 0.74560242
0.99520180 0.69329335 0.40406137
0.66227939 0.84351110 0.26920456
0.73007598 0.01697970 0.64863128
0.58817088 0.90299364 0.94006598
0.63650802 0.68846791 0.35253625
0.77191992 0.55819860 0.51801241
0.43462180 0.06923670 0.74412449
0.36534469 0.10177585 0.76036517
0.84294134 0.41352016 0.99758311
0.88970671 0.03081147 0.97137910
0.59585498 0.01015696 0.45583223
0.29664172 0.29146734 0.52727333
0.18725247 0.29873660 0.79223579
0.19999372 0.15065251 0.24271057
0.51291732 0.50406932 0.54779358
0.82316487 0.36630091 0.90216018
0.45952070 0.63958901 0.18364891
0.83767095 0.15481556 0.97001437
0.17228879 0.63973553 0.22492837
0.73163518 0.56464997 0.06201584
0.30447866 0.00063102 0.46937681
0.89941894 0.43718509 0.49430581
0.39975200 0.13280412 0.20363254
0.70336461 0.64554729 0.36903057
0.95983786 0.75571099 0.11106680
0.29709571 0.95441656 0.81344034
0.80352658 0.22630815 0.45387657
0.58709570 0.60103115 0.34790576
0.63344849 0.60038834 0.23249761
0.38139827 0.43076388 0.08550133
0.70226624 0.32299091 0.89598213
position of ions in cartesian coordinates (Angst):
4.29345010 3.07165544 4.96459378
1.27944083 4.15072016 4.36517160
2.15973301 13.17136725 9.85130342
7.65035090 7.19137750 8.08028728
7.62633091 13.63229647 4.37891812
5.07511319 16.58604311 2.91743981
5.59464524 0.33387354 7.02938583
4.50721227 17.75565424 10.18773944
4.87762461 13.53741336 3.82052700
5.91529954 10.97591489 5.61383517
3.33055032 1.36140816 8.06427057
2.79967289 2.00122872 8.24027504
6.45954378 8.13108826 10.81106753
6.81791149 0.60584902 10.52708787
4.56609630 0.19971732 4.93997239
2.27319516 5.73115145 5.71419817
1.43493440 5.87408764 8.58566524
1.53257188 2.96229537 2.63031755
3.93053671 9.91156545 5.93658145
6.30799472 7.20261142 9.77694443
3.52135308 12.57630266 1.99025099
6.41915626 3.04415384 10.51229793
1.32026623 12.57918370 2.43760723
5.60659355 11.10276883 0.67208178
2.33325042 0.01240781 5.08675853
6.89233728 8.59641414 5.35692058
3.06333955 2.61134069 2.20681878
5.38995334 12.69346092 3.99928024
7.35533350 14.85962077 1.20365979
2.27667414 18.76678826 8.81546446
6.15750454 4.44991978 4.91877840
4.49897306 11.81813561 3.77034518
4.85417912 11.80549597 2.51963705
2.92269308 8.47015325 0.92660014
5.38153642 6.35100256 9.70999130
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186676. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1366
Maximum index for augmentation-charges 1056 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.7586076E+03 (-0.3855348E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2145.94303767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.52391236
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00558285
eigenvalues EBANDS = -220.79437615
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 758.60755729 eV
energy without entropy = 758.60197444 energy(sigma->0) = 758.60569634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6124340E+03 (-0.5925846E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2145.94303767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.52391236
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01044694
eigenvalues EBANDS = -833.21233461
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 146.17356905 eV
energy without entropy = 146.18401598 energy(sigma->0) = 146.17705136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1034680E+03 (-0.1008679E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2145.94303767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.52391236
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02990062
eigenvalues EBANDS = -936.66083970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.70561027 eV
energy without entropy = 42.73551090 energy(sigma->0) = 42.71557715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7239947E+01 (-0.7081823E+01)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2145.94303767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.52391236
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01830600
eigenvalues EBANDS = -943.91238139
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.46566321 eV
energy without entropy = 35.48396921 energy(sigma->0) = 35.47176521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.3561639E+00 (-0.3530854E+00)
number of electron 136.0000026 magnetization 0.0920633
augmentation part -8.5112561 magnetization 0.0869156
Broyden mixing:
rms(total) = 0.17526E+02 rms(broyden)= 0.17526E+02
rms(prec ) = 0.17697E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2145.94303767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.52391236
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01629242
eigenvalues EBANDS = -944.27055886
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.10949931 eV
energy without entropy = 35.12579173 energy(sigma->0) = 35.11493012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2779603E+02 (-0.3244199E+02)
number of electron 136.0000018 magnetization 0.0765488
augmentation part -7.8467044 magnetization 0.0540852
Broyden mixing:
rms(total) = 0.97299E+01 rms(broyden)= 0.97298E+01
rms(prec ) = 0.10228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8475
1.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2341.55054661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.15548280
PAW double counting = 35742.35888531 -35186.04845194
entropy T*S EENTRO = -0.03555835
eigenvalues EBANDS = -723.35801159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 62.90553203 eV
energy without entropy = 62.94109039 energy(sigma->0) = 62.91738482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1277856E+03 (-0.1146441E+03)
number of electron 136.0000024 magnetization 0.0363351
augmentation part -7.4655972 magnetization 0.4300593
Broyden mixing:
rms(total) = 0.40000E+01 rms(broyden)= 0.39999E+01
rms(prec ) = 0.83210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
1.7897 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2240.50455793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.79002784
PAW double counting = 98317.96363311 -97763.08385528
entropy T*S EENTRO = 0.00673400
eigenvalues EBANDS = -952.16667089
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.88004681 eV
energy without entropy = -64.88678081 energy(sigma->0) = -64.88229148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1398643E+03 (-0.4207832E+02)
number of electron 136.0000022 magnetization 0.0271775
augmentation part -7.7752015 magnetization 0.1856390
Broyden mixing:
rms(total) = 0.26348E+01 rms(broyden)= 0.26348E+01
rms(prec ) = 0.36425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9312
1.6424 0.5756 0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2287.20721520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.06191088
PAW double counting = 111285.88220591 -110731.43009203
entropy T*S EENTRO = 0.01793822
eigenvalues EBANDS = -765.91134508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.98427896 eV
energy without entropy = 74.96634074 energy(sigma->0) = 74.97829955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1852012E+01 (-0.1917148E+02)
number of electron 136.0000022 magnetization 0.0255627
augmentation part -7.9623292 magnetization 0.0612353
Broyden mixing:
rms(total) = 0.16374E+01 rms(broyden)= 0.16374E+01
rms(prec ) = 0.20038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
1.5577 0.6559 0.6559 0.3823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2303.90093946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.42385590
PAW double counting = 104539.00520460 -103984.83285698
entropy T*S EENTRO = -0.00699716
eigenvalues EBANDS = -747.69896217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.83629094 eV
energy without entropy = 76.84328810 energy(sigma->0) = 76.83862333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5971753E+00 (-0.3932210E+01)
number of electron 136.0000023 magnetization 0.0269473
augmentation part -8.0594120 magnetization 0.0197217
Broyden mixing:
rms(total) = 0.10807E+01 rms(broyden)= 0.10806E+01
rms(prec ) = 0.11695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
1.5069 0.8247 0.8247 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2309.40270395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.04653647
PAW double counting = 99278.36230775 -98724.40247390
entropy T*S EENTRO = 0.01454574
eigenvalues EBANDS = -741.78637097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.43346621 eV
energy without entropy = 77.41892047 energy(sigma->0) = 77.42861763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1231439E-01 (-0.7692214E+00)
number of electron 136.0000023 magnetization 0.0319043
augmentation part -8.1096251 magnetization -0.0364012
Broyden mixing:
rms(total) = 0.60738E+00 rms(broyden)= 0.60734E+00
rms(prec ) = 0.74493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
1.6386 0.8309 0.8309 0.5597 0.5597 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2310.44533105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84967953
PAW double counting = 96505.22726676 -95951.45573386
entropy T*S EENTRO = -0.01131096
eigenvalues EBANDS = -740.71412878
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.44578060 eV
energy without entropy = 77.45709157 energy(sigma->0) = 77.44955092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5617988E-01 (-0.4770767E+00)
number of electron 136.0000023 magnetization 0.0405384
augmentation part -8.0948440 magnetization -0.0250890
Broyden mixing:
rms(total) = 0.48326E+00 rms(broyden)= 0.48325E+00
rms(prec ) = 0.57128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
1.9625 1.1633 1.1633 0.5600 0.5157 0.5157 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2313.11758114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.55112608
PAW double counting = 96768.10889975 -96214.60397609
entropy T*S EENTRO = -0.00798267
eigenvalues EBANDS = -738.02097131
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.50196048 eV
energy without entropy = 77.50994315 energy(sigma->0) = 77.50462137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2109611E+00 (-0.6905957E-01)
number of electron 136.0000023 magnetization 0.0787706
augmentation part -8.0823439 magnetization -0.1688158
Broyden mixing:
rms(total) = 0.33246E+00 rms(broyden)= 0.33246E+00
rms(prec ) = 0.36901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
2.2301 1.2957 1.2957 0.6033 0.6033 0.5074 0.5074 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2317.97266045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.11228741
PAW double counting = 98690.75744797 -98137.60530772
entropy T*S EENTRO = -0.03002355
eigenvalues EBANDS = -733.01894529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.71292157 eV
energy without entropy = 77.74294512 energy(sigma->0) = 77.72292942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3852282E-01 (-0.9981403E-01)
number of electron 136.0000023 magnetization 0.1172585
augmentation part -8.0891668 magnetization -0.6152005
Broyden mixing:
rms(total) = 0.35133E+00 rms(broyden)= 0.35127E+00
rms(prec ) = 0.37546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8166
2.2288 1.2961 1.2961 0.6034 0.6034 0.5072 0.5072 0.3022 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2322.07673234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.69015679
PAW double counting = 99314.39882938 -98761.52523330
entropy T*S EENTRO = -0.02098907
eigenvalues EBANDS = -729.10601715
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.67439875 eV
energy without entropy = 77.69538783 energy(sigma->0) = 77.68139511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.5500203E-01 (-0.2737245E-01)
number of electron 136.0000023 magnetization 0.1719954
augmentation part -8.0855747 magnetization -0.6822480
Broyden mixing:
rms(total) = 0.28459E+00 rms(broyden)= 0.28458E+00
rms(prec ) = 0.29250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
2.1363 1.3385 1.3385 0.7150 0.7150 0.5632 0.5632 0.5537 0.4519 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2323.46213866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.61285064
PAW double counting = 98763.82003226 -98210.96977941
entropy T*S EENTRO = -0.02675036
eigenvalues EBANDS = -727.82381450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.61939672 eV
energy without entropy = 77.64614707 energy(sigma->0) = 77.62831350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6334506E-01 (-0.1825257E-01)
number of electron 136.0000023 magnetization 0.3557704
augmentation part -8.0857526 magnetization -0.5702943
Broyden mixing:
rms(total) = 0.21192E+00 rms(broyden)= 0.21191E+00
rms(prec ) = 0.22576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
2.0465 1.5964 1.5964 1.0842 1.0842 0.5926 0.5926 0.6168 0.5362 0.3038
0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2324.15611400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.51337245
PAW double counting = 98153.19523197 -97600.34738205
entropy T*S EENTRO = -0.02432583
eigenvalues EBANDS = -727.29268400
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.55605165 eV
energy without entropy = 77.58037748 energy(sigma->0) = 77.56416026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.8969158E-01 (-0.9376702E-01)
number of electron 136.0000023 magnetization 0.4100975
augmentation part -8.0841837 magnetization -0.7149957
Broyden mixing:
rms(total) = 0.97567E-01 rms(broyden)= 0.97549E-01
rms(prec ) = 0.11488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
2.3273 1.3160 1.3160 1.1823 1.1823 0.6722 0.6722 0.5235 0.5235 0.4472
0.3029 0.3621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2326.61952501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.16610266
PAW double counting = 97146.15565153 -96593.32355744
entropy T*S EENTRO = -0.01959258
eigenvalues EBANDS = -725.25521178
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.46636008 eV
energy without entropy = 77.48595266 energy(sigma->0) = 77.47289094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1115133E+00 (-0.2198232E-01)
number of electron 136.0000023 magnetization 0.4865465
augmentation part -8.0815170 magnetization -0.7372708
Broyden mixing:
rms(total) = 0.92778E-01 rms(broyden)= 0.92774E-01
rms(prec ) = 0.10368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8355
2.3282 1.3164 1.3164 1.1872 1.1872 0.6720 0.6720 0.5217 0.5217 0.4465
0.3028 0.3614 0.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2327.40160595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.21987635
PAW double counting = 97270.40031894 -96717.58678218
entropy T*S EENTRO = -0.02323860
eigenvalues EBANDS = -724.50866706
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.35484681 eV
energy without entropy = 77.37808541 energy(sigma->0) = 77.36259301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4672726E-01 (-0.9039163E-02)
number of electron 136.0000023 magnetization 0.5291255
augmentation part -8.0796573 magnetization -0.8208419
Broyden mixing:
rms(total) = 0.86329E-01 rms(broyden)= 0.86328E-01
rms(prec ) = 0.99422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
2.3280 1.3171 1.3171 1.1872 1.1872 0.6729 0.6729 0.5206 0.5206 0.4456
0.3027 0.3610 0.1297 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2328.01353595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.17276764
PAW double counting = 97257.47257297 -96704.65863866
entropy T*S EENTRO = -0.02137004
eigenvalues EBANDS = -723.99283915
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.30811955 eV
energy without entropy = 77.32948959 energy(sigma->0) = 77.31524290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9416011E-02 (-0.1644298E-02)
number of electron 136.0000022 magnetization 0.7034445
augmentation part -8.0799028 magnetization -0.6973592
Broyden mixing:
rms(total) = 0.84471E-01 rms(broyden)= 0.84471E-01
rms(prec ) = 0.96015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9614
2.3660 1.5801 1.5801 1.3138 1.3138 1.0819 1.0819 0.7008 0.7008 0.5470
0.5470 0.4675 0.4675 0.3034 0.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2328.05818865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.15702171
PAW double counting = 97304.24820089 -96751.42965673
entropy T*S EENTRO = -0.02143558
eigenvalues EBANDS = -723.97789270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.29870354 eV
energy without entropy = 77.32013912 energy(sigma->0) = 77.30584873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2462541E-01 (-0.8633179E-02)
number of electron 136.0000022 magnetization 0.9094994
augmentation part -8.0805312 magnetization -0.6277644
Broyden mixing:
rms(total) = 0.64085E-01 rms(broyden)= 0.64084E-01
rms(prec ) = 0.74690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
2.3816 1.9654 1.9654 1.3523 1.3523 1.1169 1.1169 0.7449 0.7449 0.5598
0.5598 0.3034 0.3676 0.4951 0.4951 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2328.54774118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.04758792
PAW double counting = 97376.61711790 -96823.79109966
entropy T*S EENTRO = -0.01988350
eigenvalues EBANDS = -723.63142554
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.27407813 eV
energy without entropy = 77.29396162 energy(sigma->0) = 77.28070596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5350911E-02 (-0.5739277E-02)
number of electron 136.0000022 magnetization 1.0785114
augmentation part -8.0782667 magnetization -0.5812296
Broyden mixing:
rms(total) = 0.52984E-01 rms(broyden)= 0.52983E-01
rms(prec ) = 0.58315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
2.2304 2.2304 2.3642 1.3793 1.3793 1.2300 1.2300 0.7720 0.7720 0.5808
0.5808 0.5926 0.5926 0.3034 0.3677 0.4616 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2329.44754520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.97286036
PAW double counting = 97432.46599717 -96879.64346338
entropy T*S EENTRO = -0.01750167
eigenvalues EBANDS = -722.81059736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.26872722 eV
energy without entropy = 77.28622888 energy(sigma->0) = 77.27456111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1910161E-01 (-0.3346146E-02)
number of electron 136.0000022 magnetization 1.2436488
augmentation part -8.0768768 magnetization -0.5145657
Broyden mixing:
rms(total) = 0.43197E-01 rms(broyden)= 0.43196E-01
rms(prec ) = 0.45370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
2.2963 2.2963 2.3207 1.3074 1.3074 1.3632 1.3632 0.8058 0.8058 0.6872
0.6872 0.5571 0.5571 0.3034 0.3677 0.5173 0.4775 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2330.24380631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.91330271
PAW double counting = 97333.95368601 -96781.12979013
entropy T*S EENTRO = -0.01399739
eigenvalues EBANDS = -722.09786188
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.24962561 eV
energy without entropy = 77.26362299 energy(sigma->0) = 77.25429140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2541244E-01 (-0.3844630E-02)
number of electron 136.0000022 magnetization 1.3122055
augmentation part -8.0764565 magnetization -0.5721714
Broyden mixing:
rms(total) = 0.30242E-01 rms(broyden)= 0.30240E-01
rms(prec ) = 0.31873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
2.4095 2.4095 2.3190 1.3702 1.3702 1.3427 1.3427 0.8565 0.8565 0.7388
0.7388 0.5744 0.5744 0.5850 0.5850 0.3034 0.3677 0.4670 0.4670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2330.90529696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.84412789
PAW double counting = 97144.46965729 -96591.63974257
entropy T*S EENTRO = -0.00808839
eigenvalues EBANDS = -721.54288635
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.22421316 eV
energy without entropy = 77.23230155 energy(sigma->0) = 77.22690929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9823623E-02 (-0.1949462E-02)
number of electron 136.0000022 magnetization 1.3257311
augmentation part -8.0766153 magnetization -0.6430973
Broyden mixing:
rms(total) = 0.31164E-01 rms(broyden)= 0.31164E-01
rms(prec ) = 0.32575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
2.3642 2.3642 2.3110 1.3889 1.3889 1.3355 1.3355 0.8647 0.8647 0.7389
0.7389 0.5722 0.5722 0.5919 0.5919 0.3034 0.3677 0.4680 0.4680 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2330.91455497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.85416272
PAW double counting = 97120.24796903 -96567.41437050
entropy T*S EENTRO = -0.00315123
eigenvalues EBANDS = -721.54203809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.21438954 eV
energy without entropy = 77.21754077 energy(sigma->0) = 77.21543995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1257727E-02 (-0.1161107E-03)
number of electron 136.0000022 magnetization 1.3251862
augmentation part -8.0766086 magnetization -0.6567192
Broyden mixing:
rms(total) = 0.31206E-01 rms(broyden)= 0.31206E-01
rms(prec ) = 0.32610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
2.3508 2.3508 2.3275 1.4026 1.4026 1.3126 1.3126 0.8833 0.8833 0.7485
0.7485 0.5707 0.5707 0.5961 0.5961 0.3034 0.4691 0.4691 0.3677 0.3921
0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2330.93074974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.85138147
PAW double counting = 97128.55505790 -96575.72121497
entropy T*S EENTRO = -0.00237642
eigenvalues EBANDS = -721.53090151
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.21313181 eV
energy without entropy = 77.21550823 energy(sigma->0) = 77.21392395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.6400293E-04 (-0.3927948E-05)
number of electron 136.0000022 magnetization 1.3301776
augmentation part -8.0766051 magnetization -0.6507862
Broyden mixing:
rms(total) = 0.31172E-01 rms(broyden)= 0.31172E-01
rms(prec ) = 0.32579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
2.3807 2.3807 2.2784 0.9799 1.3722 1.3722 1.3548 1.3548 0.8069 0.8069
0.6458 0.6458 0.7317 0.7317 0.5704 0.5704 0.5992 0.5992 0.3034 0.3677
0.4693 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2330.93165334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.85118445
PAW double counting = 97129.56463922 -96576.73086552
entropy T*S EENTRO = -0.00240568
eigenvalues EBANDS = -721.53016044
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.21306781 eV
energy without entropy = 77.21547349 energy(sigma->0) = 77.21386970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1110251E-03 (-0.2195828E-04)
number of electron 136.0000022 magnetization 1.2872123
augmentation part -8.0766415 magnetization -0.7001899
Broyden mixing:
rms(total) = 0.33607E-01 rms(broyden)= 0.33607E-01
rms(prec ) = 0.34887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
3.1701 2.3638 2.3638 1.9059 1.9059 1.5175 1.5175 1.1550 0.9972 0.9972
0.7137 0.7137 0.7293 0.7293 0.5715 0.5715 0.6006 0.6006 0.3034 0.3677
0.4675 0.4675 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2330.93991165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.84899391
PAW double counting = 97090.56941207 -96537.73484120
entropy T*S EENTRO = -0.00241929
eigenvalues EBANDS = -721.52476520
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.21317884 eV
energy without entropy = 77.21559813 energy(sigma->0) = 77.21398527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5287756E-02 (-0.6180069E-03)
number of electron 136.0000022 magnetization 1.2770065
augmentation part -8.0767773 magnetization -0.6774290
Broyden mixing:
rms(total) = 0.53551E-01 rms(broyden)= 0.53551E-01
rms(prec ) = 0.54400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0478
3.1088 2.3667 2.3667 1.9113 1.9113 1.5111 1.5111 1.0012 1.0012 1.1498
0.7245 0.7245 0.7279 0.7279 0.5713 0.5713 0.6003 0.6003 0.3034 0.3677
0.4675 0.4675 0.4211 0.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2330.88211239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.85991376
PAW double counting = 96927.87458247 -96375.03859293
entropy T*S EENTRO = -0.00544395
eigenvalues EBANDS = -721.56475087
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.21846659 eV
energy without entropy = 77.22391054 energy(sigma->0) = 77.22028124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1077942E-02 (-0.5374306E-04)
number of electron 136.0000022 magnetization 1.2550189
augmentation part -8.0767997 magnetization -0.6900698
Broyden mixing:
rms(total) = 0.52359E-01 rms(broyden)= 0.52359E-01
rms(prec ) = 0.53252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
3.8401 2.3695 2.3695 2.0116 1.5998 1.5998 1.4685 1.4685 1.0426 1.0426
0.7112 0.7112 0.6855 0.6855 0.5710 0.5710 0.5986 0.5986 0.3034 0.3677
0.4682 0.4682 0.4526 0.4074 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2330.87386792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.86255028
PAW double counting = 96923.73214593 -96370.89618879
entropy T*S EENTRO = -0.00608147
eigenvalues EBANDS = -721.56861096
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.21954453 eV
energy without entropy = 77.22562601 energy(sigma->0) = 77.22157169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2078822E-02 (-0.4597872E-03)
number of electron 136.0000022 magnetization 1.2240056
augmentation part -8.0767498 magnetization -0.6974207
Broyden mixing:
rms(total) = 0.64778E-01 rms(broyden)= 0.64778E-01
rms(prec ) = 0.65476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
5.6229 2.4844 2.4844 2.4175 1.8183 1.8183 1.2983 1.2983 1.0875 1.0875
0.7004 0.7004 0.7675 0.7675 0.6601 0.6601 0.5692 0.5692 0.6004 0.6004
0.5226 0.4698 0.4698 0.3034 0.3677 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2330.94018428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.85780189
PAW double counting = 96891.02019407 -96338.18447687
entropy T*S EENTRO = -0.00839397
eigenvalues EBANDS = -721.50241173
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.22162336 eV
energy without entropy = 77.23001732 energy(sigma->0) = 77.22442134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5105737E-02 (-0.2126816E-02)
number of electron 136.0000022 magnetization 1.2819965
augmentation part -8.0766991 magnetization -0.5888265
Broyden mixing:
rms(total) = 0.70012E-01 rms(broyden)= 0.70012E-01
rms(prec ) = 0.70646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
6.6736 3.1862 3.1862 1.8799 1.8799 2.0684 1.2074 1.2074 1.2486 0.8071
0.8071 0.9135 0.9135 0.8290 0.8290 0.8701 0.3034 0.6199 0.6199 0.5731
0.5731 0.5348 0.5348 0.3677 0.4679 0.4679 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.03194732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.85443122
PAW double counting = 97002.60647772 -96449.76832723
entropy T*S EENTRO = -0.01289608
eigenvalues EBANDS = -721.40684480
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.22672909 eV
energy without entropy = 77.23962517 energy(sigma->0) = 77.23102778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.5798350E-03 (-0.3459873E-02)
number of electron 136.0000022 magnetization 1.4090267
augmentation part -8.0763864 magnetization -0.4593266
Broyden mixing:
rms(total) = 0.37428E-01 rms(broyden)= 0.37428E-01
rms(prec ) = 0.38575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
7.2144 3.5649 3.5649 1.9052 1.9052 2.0052 2.0052 1.2214 1.2214 0.7938
0.7938 1.0294 0.8776 0.8776 0.7485 0.7485 0.3034 0.6191 0.6191 0.5631
0.5631 0.6040 0.6040 0.3677 0.5446 0.4677 0.4677 0.4335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.15308179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.85380547
PAW double counting = 97447.08721640 -96894.24037070
entropy T*S EENTRO = -0.01482702
eigenvalues EBANDS = -721.29252051
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.22730893 eV
energy without entropy = 77.24213594 energy(sigma->0) = 77.23225127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7315662E-02 (-0.4189805E-02)
number of electron 136.0000022 magnetization 1.5406627
augmentation part -8.0757714 magnetization -0.3866189
Broyden mixing:
rms(total) = 0.47149E-01 rms(broyden)= 0.47149E-01
rms(prec ) = 0.47877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
7.3146 3.9156 3.9156 1.9237 1.9237 2.1218 2.1218 1.2522 1.2522 0.7963
0.7963 1.0615 0.9181 0.9181 0.7593 0.7593 0.7202 0.7202 0.3034 0.5702
0.5702 0.5540 0.5540 0.5676 0.5676 0.3677 0.4682 0.4682 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.46650948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.82624452
PAW double counting = 97556.41675869 -97003.56781431
entropy T*S EENTRO = -0.01309993
eigenvalues EBANDS = -721.01779519
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.21999327 eV
energy without entropy = 77.23309319 energy(sigma->0) = 77.22435991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5682976E-02 (-0.1534004E-02)
number of electron 136.0000022 magnetization 1.6392242
augmentation part -8.0756285 magnetization -0.3895547
Broyden mixing:
rms(total) = 0.36825E-01 rms(broyden)= 0.36824E-01
rms(prec ) = 0.37375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
7.4052 4.1473 4.1473 1.9435 1.9435 2.0971 2.0971 1.2937 1.2937 0.7985
0.7985 1.0311 1.0311 0.9409 0.9409 0.9301 0.7657 0.7657 0.3034 0.5835
0.5835 0.5584 0.5584 0.5923 0.5923 0.3677 0.5180 0.4677 0.4677 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.66428622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.79849405
PAW double counting = 97339.82366372 -96786.97800859
entropy T*S EENTRO = -0.01003898
eigenvalues EBANDS = -720.85322361
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.21431029 eV
energy without entropy = 77.22434926 energy(sigma->0) = 77.21765661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3426219E-02 (-0.7787498E-03)
number of electron 136.0000022 magnetization 1.7177185
augmentation part -8.0756670 magnetization -0.3895430
Broyden mixing:
rms(total) = 0.34513E-01 rms(broyden)= 0.34513E-01
rms(prec ) = 0.34828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
7.6248 4.3651 4.3651 1.9343 1.9343 1.9060 1.9060 1.4088 1.4088 1.3817
1.3817 0.7978 0.7978 0.9744 0.9744 0.8676 0.7694 0.7694 0.3034 0.6195
0.6195 0.5662 0.5662 0.5824 0.5824 0.5636 0.5636 0.3677 0.4682 0.4682
0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.73122370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.78021959
PAW double counting = 97254.78064356 -96701.93697001
entropy T*S EENTRO = -0.00774397
eigenvalues EBANDS = -720.80830024
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.21088407 eV
energy without entropy = 77.21862804 energy(sigma->0) = 77.21346539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2657151E-02 (-0.8281672E-03)
number of electron 136.0000022 magnetization 1.7783202
augmentation part -8.0756735 magnetization -0.3920063
Broyden mixing:
rms(total) = 0.35962E-01 rms(broyden)= 0.35962E-01
rms(prec ) = 0.36304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
8.0473 4.9870 4.9870 2.3156 1.9564 1.9564 2.0410 2.0410 1.4928 1.3343
1.3343 0.7966 0.7966 0.9541 0.9541 0.8832 0.8832 0.7488 0.7488 0.3034
0.6430 0.6430 0.5677 0.5677 0.5751 0.5751 0.3677 0.5649 0.5649 0.4677
0.4677 0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.74292029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.77169271
PAW double counting = 97265.49377012 -96712.65067014
entropy T*S EENTRO = -0.00591536
eigenvalues EBANDS = -720.80904273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20822692 eV
energy without entropy = 77.21414228 energy(sigma->0) = 77.21019870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1374227E-02 (-0.8721210E-03)
number of electron 136.0000022 magnetization 1.8489054
augmentation part -8.0757614 magnetization -0.3666563
Broyden mixing:
rms(total) = 0.36148E-01 rms(broyden)= 0.36148E-01
rms(prec ) = 0.36602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
8.2860 5.3134 5.3134 2.2453 2.2453 1.9187 1.9187 2.0741 1.9054 1.2814
1.2814 0.7965 0.7965 0.9313 0.9313 0.9497 0.9497 0.7660 0.7660 0.3034
0.6706 0.6706 0.5896 0.5896 0.5643 0.5643 0.3677 0.6136 0.5581 0.5581
0.4681 0.4681 0.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.68583786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.77402129
PAW double counting = 97318.09979306 -96765.25722321
entropy T*S EENTRO = -0.00478418
eigenvalues EBANDS = -720.86577184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20685269 eV
energy without entropy = 77.21163687 energy(sigma->0) = 77.20844742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4932283E-03 (-0.9276049E-03)
number of electron 136.0000022 magnetization 1.8955884
augmentation part -8.0759362 magnetization -0.3493823
Broyden mixing:
rms(total) = 0.34294E-01 rms(broyden)= 0.34294E-01
rms(prec ) = 0.34868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
8.5500 4.3170 4.3170 2.7246 2.7246 1.8953 1.8953 2.1512 2.1512 1.3151
1.3151 0.7968 0.7968 1.0737 1.0737 0.9695 0.9695 1.0322 0.7649 0.7649
0.3034 0.6699 0.6699 0.5659 0.5659 0.5858 0.5858 0.3677 0.5761 0.5761
0.5816 0.4679 0.4679 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.65567043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.76687211
PAW double counting = 97330.59778953 -96777.75546503
entropy T*S EENTRO = -0.00407119
eigenvalues EBANDS = -720.90404933
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20635946 eV
energy without entropy = 77.21043066 energy(sigma->0) = 77.20771653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3891894E-03 (-0.1473938E-02)
number of electron 136.0000022 magnetization 1.8830011
augmentation part -8.0761708 magnetization -0.3062788
Broyden mixing:
rms(total) = 0.21327E-01 rms(broyden)= 0.21327E-01
rms(prec ) = 0.22053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
8.5697 3.4777 3.4777 3.2671 3.2671 2.2000 2.2000 1.8871 1.8871 1.7416
1.2925 1.2925 0.7967 0.7967 1.1634 1.1634 0.9515 0.9515 0.7667 0.7667
0.7322 0.7322 0.3034 0.5656 0.5656 0.5877 0.5877 0.3677 0.5982 0.5982
0.5713 0.5713 0.4679 0.4679 0.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.72779705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.74330883
PAW double counting = 97222.47651969 -96669.63390898
entropy T*S EENTRO = -0.00431729
eigenvalues EBANDS = -720.85591528
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20597027 eV
energy without entropy = 77.21028756 energy(sigma->0) = 77.20740937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9698507E-03 (-0.9334912E-03)
number of electron 136.0000022 magnetization 2.0431167
augmentation part -8.0758686 magnetization -0.0716797
Broyden mixing:
rms(total) = 0.97558E-02 rms(broyden)= 0.97554E-02
rms(prec ) = 0.10162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
8.4573 4.0028 4.0028 3.2023 3.2023 2.4944 2.4944 1.8889 1.8889 1.2797
1.2797 1.3575 1.3575 0.7968 0.7968 0.9634 0.9634 0.9657 0.9657 0.7666
0.7666 0.7684 0.7684 0.3034 0.5657 0.5657 0.5866 0.5866 0.3677 0.6151
0.6151 0.5732 0.5732 0.4679 0.4679 0.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.83258206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.74172292
PAW double counting = 97044.82272192 -96491.98273929
entropy T*S EENTRO = -0.00533088
eigenvalues EBANDS = -720.75004435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20500042 eV
energy without entropy = 77.21033130 energy(sigma->0) = 77.20677738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1399035E-02 (-0.4990882E-03)
number of electron 136.0000022 magnetization 2.0764025
augmentation part -8.0756844 magnetization -0.1462455
Broyden mixing:
rms(total) = 0.15482E-01 rms(broyden)= 0.15482E-01
rms(prec ) = 0.15962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
8.5032 3.9417 3.9417 3.5507 3.5507 2.4570 2.4570 1.8932 1.8932 1.5312
1.2746 1.2746 0.7968 0.7968 1.1537 1.1537 0.9607 0.9607 0.8496 0.7677
0.7677 0.7074 0.7074 0.3034 0.5655 0.5655 0.5901 0.5901 0.6355 0.6355
0.3677 0.5775 0.5775 0.5536 0.4679 0.4679 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.90418559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.72905127
PAW double counting = 97025.17635690 -96472.33767393
entropy T*S EENTRO = -0.00486552
eigenvalues EBANDS = -720.69167723
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20360139 eV
energy without entropy = 77.20846691 energy(sigma->0) = 77.20522323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3224523E-03 (-0.1634644E-03)
number of electron 136.0000022 magnetization 2.1199847
augmentation part -8.0756470 magnetization -0.1071648
Broyden mixing:
rms(total) = 0.11630E-01 rms(broyden)= 0.11630E-01
rms(prec ) = 0.11880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
8.5369 4.4517 4.4517 3.3270 3.3270 2.2560 2.2560 1.8941 1.8941 1.7309
1.3287 1.3287 1.2297 1.2297 0.7968 0.7968 0.9506 0.9506 0.7929 0.7929
0.7676 0.7676 0.8197 0.8197 0.3034 0.5655 0.5655 0.5872 0.5872 0.3677
0.5981 0.5981 0.5679 0.5679 0.5594 0.4679 0.4679 0.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.91559554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.72706265
PAW double counting = 97040.08969101 -96487.25081042
entropy T*S EENTRO = -0.00478529
eigenvalues EBANDS = -720.68285619
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20327894 eV
energy without entropy = 77.20806423 energy(sigma->0) = 77.20487403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1110474E-03 (-0.8046175E-04)
number of electron 136.0000022 magnetization 2.1843203
augmentation part -8.0756386 magnetization -0.0630054
Broyden mixing:
rms(total) = 0.84404E-02 rms(broyden)= 0.84404E-02
rms(prec ) = 0.86844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
8.5640 5.2363 5.2363 3.2259 2.3630 2.3630 2.2773 1.9198 1.9198 1.6936
1.6936 1.2921 1.2921 0.7968 0.7968 1.1167 1.1167 1.1137 0.9650 0.9650
0.7751 0.7751 0.7501 0.7501 0.3034 0.6475 0.6475 0.5658 0.5658 0.5889
0.5889 0.3677 0.5937 0.5937 0.5566 0.5566 0.4679 0.4679 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.90823663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.72755402
PAW double counting = 97112.57240421 -96559.73334249
entropy T*S EENTRO = -0.00495088
eigenvalues EBANDS = -720.68985031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20316789 eV
energy without entropy = 77.20811877 energy(sigma->0) = 77.20481818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6112273E-04 (-0.2127038E-03)
number of electron 136.0000022 magnetization 2.2520864
augmentation part -8.0755121 magnetization -0.0197967
Broyden mixing:
rms(total) = 0.95612E-02 rms(broyden)= 0.95612E-02
rms(prec ) = 0.96567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
8.5736 6.7876 6.7876 3.0694 2.8406 2.8406 2.0298 2.0298 1.8170 1.8170
1.9484 1.2974 1.2974 1.2995 1.2995 0.7968 0.7968 0.9587 0.9587 0.8639
0.8639 0.7691 0.7691 0.7239 0.7239 0.3034 0.5657 0.5657 0.5878 0.5878
0.3677 0.6361 0.6361 0.5894 0.5894 0.5634 0.5634 0.4679 0.4679 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.90660956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.72872276
PAW double counting = 97183.82437545 -96630.98533211
entropy T*S EENTRO = -0.00503567
eigenvalues EBANDS = -720.69026659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20310677 eV
energy without entropy = 77.20814244 energy(sigma->0) = 77.20478532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1189603E-04 (-0.2135726E-03)
number of electron 136.0000022 magnetization 2.3067134
augmentation part -8.0754403 magnetization -0.0001349
Broyden mixing:
rms(total) = 0.92480E-02 rms(broyden)= 0.92479E-02
rms(prec ) = 0.94020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
8.5819 7.5531 7.5531 3.0914 2.6653 2.6653 2.0967 2.0967 2.1621 1.8350
1.8350 1.4437 1.4437 1.2812 1.2812 0.7968 0.7968 0.9582 0.9582 0.7969
0.7969 0.8569 0.8569 0.7640 0.7640 0.3034 0.3677 0.5657 0.5657 0.5882
0.5882 0.6471 0.6198 0.6198 0.5859 0.5859 0.5664 0.5664 0.4679 0.4679
0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.89922043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.73111694
PAW double counting = 97196.57306485 -96643.73424585
entropy T*S EENTRO = -0.00519798
eigenvalues EBANDS = -720.69488681
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20309487 eV
energy without entropy = 77.20829285 energy(sigma->0) = 77.20482753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2017998E-03 (-0.1379343E-03)
number of electron 136.0000022 magnetization 2.3535106
augmentation part -8.0755354 magnetization 0.0150851
Broyden mixing:
rms(total) = 0.39218E-02 rms(broyden)= 0.39217E-02
rms(prec ) = 0.39849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5973
8.5815 8.2197 8.2197 2.6009 2.6009 2.6334 2.6334 2.1031 2.1031 1.8441
1.8441 1.5122 1.5122 1.2856 1.2856 0.7968 0.7968 0.9687 0.9687 0.9535
0.9535 0.9188 0.9188 0.7649 0.7649 0.3034 0.7026 0.7026 0.3677 0.5657
0.5657 0.5879 0.5879 0.4409 0.4679 0.4679 0.6002 0.6002 0.6418 0.5566
0.5566 0.5871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.90620553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.72548668
PAW double counting = 97145.37687172 -96592.53779465
entropy T*S EENTRO = -0.00500318
eigenvalues EBANDS = -720.69418663
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20289307 eV
energy without entropy = 77.20789625 energy(sigma->0) = 77.20456080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8482311E-04 (-0.8025728E-04)
number of electron 136.0000022 magnetization 2.3914549
augmentation part -8.0756532 magnetization 0.0173793
Broyden mixing:
rms(total) = 0.25560E-02 rms(broyden)= 0.25559E-02
rms(prec ) = 0.26565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6360
10.5169 8.5845 7.2871 3.0719 3.0719 2.8353 2.8353 2.0712 2.0712 1.8475
1.8475 1.5796 1.3091 1.3091 0.7968 0.7968 1.1879 1.1879 1.1684 0.9618
0.9618 0.8287 0.8287 0.7623 0.7623 0.7551 0.7551 0.3034 0.5657 0.5657
0.5878 0.5878 0.3677 0.6228 0.6228 0.5713 0.5713 0.5620 0.5620 0.4679
0.4679 0.4409 0.4891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.91417952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.72085844
PAW double counting = 97117.70237325 -96564.86296484
entropy T*S EENTRO = -0.00495601
eigenvalues EBANDS = -720.69130421
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20280825 eV
energy without entropy = 77.20776426 energy(sigma->0) = 77.20446025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2020280E-04 (-0.6571096E-04)
number of electron 136.0000022 magnetization 2.3884743
augmentation part -8.0757278 magnetization -0.0093776
Broyden mixing:
rms(total) = 0.25332E-02 rms(broyden)= 0.25331E-02
rms(prec ) = 0.26045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
10.3280 8.5878 8.0743 2.9768 2.9768 2.7388 2.7388 2.1056 2.1056 1.8490
1.8490 1.8732 1.4524 1.4524 1.2796 1.2796 0.7968 0.7968 0.9703 0.9703
0.8982 0.8982 0.7975 0.7975 0.7638 0.7638 0.7791 0.7791 0.3034 0.5657
0.5657 0.5879 0.5879 0.3677 0.6722 0.6054 0.6054 0.4409 0.4679 0.4679
0.5642 0.5642 0.5562 0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -927.39308968
-Hartree energ DENC = -2331.91907065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.71681167
PAW double counting = 97109.28351683 -96556.44397745
entropy T*S EENTRO = -0.00473567
eigenvalues EBANDS = -720.69083137
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.20278804 eV
energy without entropy = 77.20752371 energy(sigma->0) = 77.20436660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------