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 2024.08.17 11:12:47
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 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
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 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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
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 = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.812 0.391 0.590- 3 1.03 2 1.04
2 0.829 0.421 0.648- 1 1.04
3 0.851 0.402 0.546- 1 1.03
4 0.143 0.520 0.364- 25 1.10
5 0.195 0.617 0.372- 25 1.10
6 0.214 0.532 0.293- 25 1.10
7 0.101 0.557 0.657- 26 1.10
8 0.143 0.645 0.600- 26 1.10
9 0.097 0.562 0.538- 26 1.10
10 0.412 0.438 0.294- 27 1.10
11 0.409 0.347 0.371- 27 1.10
12 0.337 0.417 0.356- 27 1.10
13 0.516 0.273 0.573- 28 1.10
14 0.524 0.350 0.483- 28 1.10
15 0.543 0.385 0.594- 28 1.12
16 0.239 0.696 0.505- 29 1.10
17 0.295 0.671 0.594- 29 1.10
18 0.322 0.661 0.481- 29 1.10
19 0.433 0.621 0.559- 30 1.10
20 0.441 0.558 0.659- 30 1.10
21 0.504 0.553 0.576- 30 1.10
22 0.315 0.451 0.641- 24 1.10
23 0.299 0.382 0.548- 24 1.10
24 0.316 0.450 0.568- 23 1.10 22 1.10 32 1.86 31 1.88
25 0.195 0.544 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.130 0.573 0.597- 7 1.10 8 1.10 9 1.10 34 1.42
27 0.392 0.416 0.358- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.509 0.343 0.553- 13 1.10 14 1.10 15 1.12 36 1.42
29 0.279 0.650 0.526- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.450 0.557 0.587- 19 1.10 20 1.10 21 1.10 31 1.87
31 0.406 0.460 0.534- 36 1.66 35 1.66 30 1.87 24 1.88
32 0.253 0.530 0.526- 33 1.66 34 1.66 24 1.86 29 1.88
33 0.235 0.498 0.423- 25 1.42 32 1.66
34 0.187 0.518 0.594- 26 1.42 32 1.66
35 0.416 0.476 0.425- 27 1.43 31 1.66
36 0.441 0.365 0.566- 28 1.42 31 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of 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 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 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 : 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)
0.812103130 0.391084680 0.589759290
0.828671710 0.421094070 0.647859800
0.851359510 0.402071890 0.546228850
0.142576110 0.520074830 0.363647310
0.194596440 0.616977670 0.372451530
0.214042430 0.532225890 0.293136500
0.101056740 0.556524170 0.656904670
0.142948470 0.644791270 0.599854510
0.097405060 0.562428030 0.538072860
0.412057300 0.438384900 0.293781590
0.409346630 0.347445790 0.370915550
0.337066810 0.416825470 0.355662110
0.516377870 0.273210010 0.573237390
0.524270250 0.350406240 0.482536020
0.542572200 0.385345350 0.594144380
0.239057160 0.695703560 0.505082030
0.294802500 0.671175140 0.593540250
0.321786910 0.660517460 0.480913350
0.432953970 0.620566400 0.558691160
0.441159280 0.558249370 0.659276820
0.504389370 0.552545710 0.576009030
0.315004330 0.451193460 0.641350510
0.299171560 0.382451800 0.548465630
0.316375810 0.449650660 0.567790780
0.194604980 0.544314330 0.360712800
0.129819480 0.573343730 0.596685840
0.392196320 0.416280230 0.358492800
0.508679640 0.342921900 0.552663380
0.279257570 0.650275490 0.526301090
0.450073310 0.556898080 0.586895040
0.406314670 0.460353090 0.534170890
0.252730650 0.530255080 0.526370470
0.235349340 0.497596160 0.422897160
0.187448980 0.517878840 0.594066380
0.416023160 0.476347760 0.425278490
0.440606380 0.364918410 0.566063370
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
36 36
----------------------------------------------------------------------------------------
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= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 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 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 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
ROPT = -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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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 36
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)
0.81210313 0.39108468 0.58975929
0.82867171 0.42109407 0.64785980
0.85135951 0.40207189 0.54622885
0.14257611 0.52007483 0.36364731
0.19459644 0.61697767 0.37245153
0.21404243 0.53222589 0.29313650
0.10105674 0.55652417 0.65690467
0.14294847 0.64479127 0.59985451
0.09740506 0.56242803 0.53807286
0.41205730 0.43838490 0.29378159
0.40934663 0.34744579 0.37091555
0.33706681 0.41682547 0.35566211
0.51637787 0.27321001 0.57323739
0.52427025 0.35040624 0.48253602
0.54257220 0.38534535 0.59414438
0.23905716 0.69570356 0.50508203
0.29480250 0.67117514 0.59354025
0.32178691 0.66051746 0.48091335
0.43295397 0.62056640 0.55869116
0.44115928 0.55824937 0.65927682
0.50438937 0.55254571 0.57600903
0.31500433 0.45119346 0.64135051
0.29917156 0.38245180 0.54846563
0.31637581 0.44965066 0.56779078
0.19460498 0.54431433 0.36071280
0.12981948 0.57334373 0.59668584
0.39219632 0.41628023 0.35849280
0.50867964 0.34292190 0.55266338
0.27925757 0.65027549 0.52630109
0.45007331 0.55689808 0.58689504
0.40631467 0.46035309 0.53417089
0.25273065 0.53025508 0.52637047
0.23534934 0.49759616 0.42289716
0.18744898 0.51787884 0.59406638
0.41602316 0.47634776 0.42527849
0.44060638 0.36491841 0.56606337
position of ions in cartesian coordinates (Angst):
16.24206260 5.86627020 8.84638935
16.57343420 6.31641105 9.71789700
17.02719020 6.03107835 8.19343275
2.85152220 7.80112245 5.45470965
3.89192880 9.25466505 5.58677295
4.28084860 7.98338835 4.39704750
2.02113480 8.34786255 9.85357005
2.85896940 9.67186905 8.99781765
1.94810120 8.43642045 8.07109290
8.24114600 6.57577350 4.40672385
8.18693260 5.21168685 5.56373325
6.74133620 6.25238205 5.33493165
10.32755740 4.09815015 8.59856085
10.48540500 5.25609360 7.23804030
10.85144400 5.78018025 8.91216570
4.78114320 10.43555340 7.57623045
5.89605000 10.06762710 8.90310375
6.43573820 9.90776190 7.21370025
8.65907940 9.30849600 8.38036740
8.82318560 8.37374055 9.88915230
10.08778740 8.28818565 8.64013545
6.30008660 6.76790190 9.62025765
5.98343120 5.73677700 8.22698445
6.32751620 6.74475990 8.51686170
3.89209960 8.16471495 5.41069200
2.59638960 8.60015595 8.95028760
7.84392640 6.24420345 5.37739200
10.17359280 5.14382850 8.28995070
5.58515140 9.75413235 7.89451635
9.00146620 8.35347120 8.80342560
8.12629340 6.90529635 8.01256335
5.05461300 7.95382620 7.89555705
4.70698680 7.46394240 6.34345740
3.74897960 7.76818260 8.91099570
8.32046320 7.14521640 6.37917735
8.81212760 5.47377615 8.49095055
--------------------------------------------------------------------------------------------------------
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 541232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4076. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. 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 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2540
Maximum index for augmentation-charges 2257 (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 : 400
total energy-change (2. order) : 0.6218386E+03 (-0.2139969E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8128.13327426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.08260407
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00209303
eigenvalues EBANDS = -611.04773734
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.83860152 eV
energy without entropy = 621.84069455 energy(sigma->0) = 621.83929920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5409294E+03 (-0.4858286E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8128.13327426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.08260407
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01524961
eigenvalues EBANDS = -1151.99447853
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.90920297 eV
energy without entropy = 80.89395336 energy(sigma->0) = 80.90411977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2286351E+03 (-0.2269427E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8128.13327426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.08260407
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00244250
eigenvalues EBANDS = -1380.61186352
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.72587413 eV
energy without entropy = -147.72343163 energy(sigma->0) = -147.72505996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2155583E+02 (-0.2139941E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8128.13327426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.08260407
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01677114
eigenvalues EBANDS = -1402.18691065
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.28170761 eV
energy without entropy = -169.29847875 energy(sigma->0) = -169.28729799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4671432E+00 (-0.4658968E+00)
number of electron 86.9999976 magnetization 30.9695109
augmentation part 4.2675890 magnetization 30.1118629
Broyden mixing:
rms(total) = 0.41844E+01 rms(broyden)= 0.41819E+01
rms(prec ) = 0.43574E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8128.13327426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.08260407
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01724222
eigenvalues EBANDS = -1402.65452489
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.74885077 eV
energy without entropy = -169.76609299 energy(sigma->0) = -169.75459818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.9842731E+02 (-0.2405903E+02)
number of electron 86.9999981 magnetization 26.4600822
augmentation part 3.8668578 magnetization 25.1560879
Broyden mixing:
rms(total) = 0.20308E+01 rms(broyden)= 0.20297E+01
rms(prec ) = 0.21149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9133
0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8330.80271071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.65466345
PAW double counting = 4241.97855853 -4221.50874832
entropy T*S EENTRO = 0.01726111
eigenvalues EBANDS = -1195.86930539
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.32154003 eV
energy without entropy = -71.33880114 energy(sigma->0) = -71.32729374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5019087E+02 (-0.4026228E+01)
number of electron 86.9999983 magnetization 22.4639704
augmentation part 3.5910981 magnetization 21.2296125
Broyden mixing:
rms(total) = 0.12850E+01 rms(broyden)= 0.12847E+01
rms(prec ) = 0.13234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9143
1.0465 0.7821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8435.63974144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.73079954
PAW double counting = 5756.37312804 -5736.64814688
entropy T*S EENTRO = 0.01705428
eigenvalues EBANDS = -1104.55424146
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.51240663 eV
energy without entropy = -121.52946091 energy(sigma->0) = -121.51809139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1492576E+02 (-0.6408839E+00)
number of electron 86.9999983 magnetization 16.9184598
augmentation part 3.5750819 magnetization 15.7592463
Broyden mixing:
rms(total) = 0.82367E+00 rms(broyden)= 0.82360E+00
rms(prec ) = 0.84745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
1.7124 1.1174 0.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8475.23637703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.87523097
PAW double counting = 6667.97942121 -6648.13270216
entropy T*S EENTRO = 0.01910985
eigenvalues EBANDS = -1071.15159273
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.43816859 eV
energy without entropy = -136.45727844 energy(sigma->0) = -136.44453854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2862621E+02 (-0.1233255E+01)
number of electron 86.9999983 magnetization 13.7583681
augmentation part 3.5897925 magnetization 12.6607253
Broyden mixing:
rms(total) = 0.40822E+00 rms(broyden)= 0.40805E+00
rms(prec ) = 0.41829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
2.2078 1.3096 0.7633 0.6794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8511.74745977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.65352680
PAW double counting = 7493.50495048 -7473.49031064
entropy T*S EENTRO = 0.02626140
eigenvalues EBANDS = -1043.22009271
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.06438315 eV
energy without entropy = -165.09064455 energy(sigma->0) = -165.07313695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1160499E+02 (-0.5634871E+00)
number of electron 86.9999983 magnetization 10.4381662
augmentation part 3.5620237 magnetization 9.3590599
Broyden mixing:
rms(total) = 0.31059E+00 rms(broyden)= 0.31047E+00
rms(prec ) = 0.31916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
1.8941 1.8941 0.8274 0.8274 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8526.21735340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.05661218
PAW double counting = 7652.22430727 -7632.16247008
entropy T*S EENTRO = 0.03328220
eigenvalues EBANDS = -1032.81248886
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.66936941 eV
energy without entropy = -176.70265161 energy(sigma->0) = -176.68046348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6846845E+01 (-0.3289738E+00)
number of electron 86.9999983 magnetization 6.5548507
augmentation part 3.5381327 magnetization 5.5260167
Broyden mixing:
rms(total) = 0.21270E+00 rms(broyden)= 0.21261E+00
rms(prec ) = 0.21847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
2.5623 2.5623 1.1490 0.8875 0.7103 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8527.96024886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.80586411
PAW double counting = 7560.81864373 -7540.68437891
entropy T*S EENTRO = 0.02985468
eigenvalues EBANDS = -1032.73469085
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.51621481 eV
energy without entropy = -183.54606949 energy(sigma->0) = -183.52616637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.4694766E+01 (-0.2342249E+00)
number of electron 86.9999983 magnetization 5.0723215
augmentation part 3.5318236 magnetization 4.1140230
Broyden mixing:
rms(total) = 0.14224E+00 rms(broyden)= 0.14209E+00
rms(prec ) = 0.14690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
3.0253 2.5029 1.2189 0.7916 0.6415 0.7215 0.7215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8529.15515868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.89075275
PAW double counting = 7476.87949661 -7456.65597170
entropy T*S EENTRO = 0.02904098
eigenvalues EBANDS = -1032.40788194
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.21098069 eV
energy without entropy = -188.24002167 energy(sigma->0) = -188.22066101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1103045E+01 (-0.2551668E-01)
number of electron 86.9999983 magnetization 3.4757366
augmentation part 3.5292830 magnetization 2.5048897
Broyden mixing:
rms(total) = 0.93160E-01 rms(broyden)= 0.93132E-01
rms(prec ) = 0.97048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
4.2176 2.2985 1.3316 0.8374 0.8374 0.8421 0.6188 0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8530.38522744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.92959575
PAW double counting = 7450.06688003 -7429.84079818
entropy T*S EENTRO = 0.03512360
eigenvalues EBANDS = -1031.32834033
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.31402528 eV
energy without entropy = -189.34914888 energy(sigma->0) = -189.32573315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1040361E+01 (-0.2356447E-01)
number of electron 86.9999983 magnetization 2.7722780
augmentation part 3.5330180 magnetization 1.8243024
Broyden mixing:
rms(total) = 0.73146E-01 rms(broyden)= 0.73006E-01
rms(prec ) = 0.77935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
4.6354 2.1266 1.7445 0.9604 0.9604 0.7023 0.7023 0.6893 0.6159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8530.12752482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.87405329
PAW double counting = 7410.42642532 -7390.19592029
entropy T*S EENTRO = 0.03311891
eigenvalues EBANDS = -1031.57328015
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.35438644 eV
energy without entropy = -190.38750536 energy(sigma->0) = -190.36542608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3907845E+00 (-0.5158773E-02)
number of electron 86.9999983 magnetization 1.9382000
augmentation part 3.5327338 magnetization 1.0143619
Broyden mixing:
rms(total) = 0.44069E-01 rms(broyden)= 0.44012E-01
rms(prec ) = 0.46434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
5.3487 2.0030 2.0030 1.1404 0.9327 0.9327 0.7132 0.7132 0.6798 0.6199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8530.62746138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.50330700
PAW double counting = 7404.73296062 -7384.51662640
entropy T*S EENTRO = 0.03551400
eigenvalues EBANDS = -1031.08160605
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.74517091 eV
energy without entropy = -190.78068491 energy(sigma->0) = -190.75700891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5965728E+00 (-0.4151560E-02)
number of electron 86.9999983 magnetization 1.4458335
augmentation part 3.5305070 magnetization 0.5348026
Broyden mixing:
rms(total) = 0.29418E-01 rms(broyden)= 0.29381E-01
rms(prec ) = 0.31285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5702
5.8499 2.3314 2.3314 1.2967 1.1423 0.6958 0.6958 0.8745 0.7706 0.6240
0.6603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8530.08240599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.85231541
PAW double counting = 7385.58295143 -7365.37130368
entropy T*S EENTRO = 0.03570415
eigenvalues EBANDS = -1031.56774636
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.34174376 eV
energy without entropy = -191.37744791 energy(sigma->0) = -191.35364515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3713424E+00 (-0.1468102E-02)
number of electron 86.9999983 magnetization 1.2079893
augmentation part 3.5278983 magnetization 0.3093667
Broyden mixing:
rms(total) = 0.15847E-01 rms(broyden)= 0.15811E-01
rms(prec ) = 0.17084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
6.3048 2.5476 2.5476 1.3664 0.9924 0.9924 0.6895 0.6895 0.9387 0.7607
0.6325 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8529.99092816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.49798392
PAW double counting = 7394.70762560 -7374.50150555
entropy T*S EENTRO = 0.03576293
eigenvalues EBANDS = -1031.67076623
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.71308620 eV
energy without entropy = -191.74884913 energy(sigma->0) = -191.72500718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2030564E+00 (-0.3867676E-03)
number of electron 86.9999983 magnetization 1.0605790
augmentation part 3.5291531 magnetization 0.1693803
Broyden mixing:
rms(total) = 0.91941E-02 rms(broyden)= 0.91804E-02
rms(prec ) = 0.10084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
6.6478 2.9100 2.3677 1.4209 1.3083 1.3083 0.6885 0.6885 0.8712 0.8712
0.7243 0.6201 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8529.40144365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.26934693
PAW double counting = 7396.65186093 -7376.44289153
entropy T*S EENTRO = 0.03587011
eigenvalues EBANDS = -1032.23762668
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.91614259 eV
energy without entropy = -191.95201270 energy(sigma->0) = -191.92809930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1396296E+00 (-0.3011927E-03)
number of electron 86.9999983 magnetization 1.0190114
augmentation part 3.5305851 magnetization 0.1305486
Broyden mixing:
rms(total) = 0.58654E-02 rms(broyden)= 0.58562E-02
rms(prec ) = 0.65557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
6.8471 3.4654 2.1121 2.1121 1.4219 0.9486 0.9486 0.6878 0.6878 0.8600
0.8600 0.6204 0.6578 0.6578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.71978613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.10191440
PAW double counting = 7400.42875982 -7380.21471114
entropy T*S EENTRO = 0.03587734
eigenvalues EBANDS = -1032.89656776
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.05577217 eV
energy without entropy = -192.09164951 energy(sigma->0) = -192.06773128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6061386E-01 (-0.8227795E-04)
number of electron 86.9999983 magnetization 1.0060083
augmentation part 3.5298210 magnetization 0.1176813
Broyden mixing:
rms(total) = 0.28515E-02 rms(broyden)= 0.28490E-02
rms(prec ) = 0.34235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
6.9463 3.7068 2.2280 2.2280 1.4354 1.0381 1.0381 0.6904 0.6904 0.9148
0.9148 0.7382 0.7004 0.6228 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.62459985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.04714898
PAW double counting = 7405.27804130 -7385.06424386
entropy T*S EENTRO = 0.03587038
eigenvalues EBANDS = -1032.99734428
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.11638603 eV
energy without entropy = -192.15225641 energy(sigma->0) = -192.12834282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1109290E-01 (-0.3247690E-04)
number of electron 86.9999983 magnetization 1.0011312
augmentation part 3.5290546 magnetization 0.1120828
Broyden mixing:
rms(total) = 0.16633E-02 rms(broyden)= 0.16603E-02
rms(prec ) = 0.21293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6133
6.9980 3.8466 2.3337 2.3337 1.3090 1.0275 1.0275 1.0930 0.6908 0.6908
0.9045 0.8185 0.8185 0.6778 0.6217 0.6217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.54584725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.03685147
PAW double counting = 7405.95693943 -7385.74370431
entropy T*S EENTRO = 0.03587894
eigenvalues EBANDS = -1033.07633850
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12747892 eV
energy without entropy = -192.16335787 energy(sigma->0) = -192.13943857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2789606E-02 (-0.7188826E-05)
number of electron 86.9999983 magnetization 0.9992482
augmentation part 3.5291484 magnetization 0.1094322
Broyden mixing:
rms(total) = 0.10542E-02 rms(broyden)= 0.10533E-02
rms(prec ) = 0.14549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
7.0244 3.9988 2.4004 2.4004 1.5243 1.5243 0.9953 0.9953 0.6904 0.6904
0.9279 0.8837 0.8837 0.7443 0.6583 0.6202 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.43198039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.03025405
PAW double counting = 7405.18494863 -7384.97149384
entropy T*S EENTRO = 0.03589611
eigenvalues EBANDS = -1033.18663439
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13026853 eV
energy without entropy = -192.16616464 energy(sigma->0) = -192.14223390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1077085E-02 (-0.6270398E-05)
number of electron 86.9999983 magnetization 0.9987631
augmentation part 3.5293006 magnetization 0.1083063
Broyden mixing:
rms(total) = 0.54604E-03 rms(broyden)= 0.54451E-03
rms(prec ) = 0.87066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
7.0378 4.1459 2.4825 2.4825 1.6194 1.6194 1.0256 1.0256 1.0707 0.6906
0.6906 0.8441 0.8441 0.8417 0.7153 0.6593 0.6198 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.33638570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02687013
PAW double counting = 7404.64682038 -7384.43352197
entropy T*S EENTRO = 0.03590237
eigenvalues EBANDS = -1033.27977212
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13134562 eV
energy without entropy = -192.16724798 energy(sigma->0) = -192.14331307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2328675E-03 (-0.1601958E-05)
number of electron 86.9999983 magnetization 0.9994340
augmentation part 3.5293149 magnetization 0.1086326
Broyden mixing:
rms(total) = 0.38243E-03 rms(broyden)= 0.38153E-03
rms(prec ) = 0.63837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
7.0357 4.2505 2.5463 2.5463 1.7605 1.7605 1.0454 1.0454 1.1137 0.6905
0.6905 0.9777 0.9062 0.9062 0.7700 0.6856 0.6515 0.6173 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.28945145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02548129
PAW double counting = 7404.36301181 -7384.14985656
entropy T*S EENTRO = 0.03590134
eigenvalues EBANDS = -1033.32540621
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13157848 eV
energy without entropy = -192.16747983 energy(sigma->0) = -192.14354560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3847417E-03 (-0.1962271E-05)
number of electron 86.9999983 magnetization 0.9999385
augmentation part 3.5293225 magnetization 0.1088301
Broyden mixing:
rms(total) = 0.26218E-03 rms(broyden)= 0.26117E-03
rms(prec ) = 0.40685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6226
7.0365 4.3871 2.8526 2.3746 2.3746 1.5500 1.2575 1.2575 1.0302 1.0302
0.6906 0.6906 0.8904 0.8904 0.8222 0.7593 0.6811 0.6416 0.6171 0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.23931477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02395353
PAW double counting = 7404.05301701 -7383.84005103
entropy T*S EENTRO = 0.03590267
eigenvalues EBANDS = -1033.37421194
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13196322 eV
energy without entropy = -192.16786590 energy(sigma->0) = -192.14393078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2927978E-03 (-0.8031407E-06)
number of electron 86.9999983 magnetization 0.9998906
augmentation part 3.5293299 magnetization 0.1087544
Broyden mixing:
rms(total) = 0.19677E-03 rms(broyden)= 0.19627E-03
rms(prec ) = 0.27929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
7.0389 4.5096 3.0909 2.4478 2.4478 1.4559 1.4559 1.0335 1.0335 0.6906
0.6906 1.0562 1.0562 1.0258 0.8463 0.8463 0.7317 0.6717 0.6265 0.6265
0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.21772375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02326506
PAW double counting = 7404.03374754 -7383.82085292
entropy T*S EENTRO = 0.03590470
eigenvalues EBANDS = -1033.39533794
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13225602 eV
energy without entropy = -192.16816072 energy(sigma->0) = -192.14422426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.1884850E-03 (-0.2803065E-06)
number of electron 86.9999983 magnetization 0.9998817
augmentation part 3.5293373 magnetization 0.1088627
Broyden mixing:
rms(total) = 0.12446E-03 rms(broyden)= 0.12422E-03
rms(prec ) = 0.18050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
7.0396 4.8174 3.5863 2.5101 2.5101 1.7417 1.7417 1.2410 1.2410 1.0243
1.0243 0.6906 0.6906 0.8941 0.8941 0.9017 0.8196 0.7134 0.6727 0.6208
0.6208 0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.20901288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02260759
PAW double counting = 7404.10147042 -7383.88856022
entropy T*S EENTRO = 0.03590584
eigenvalues EBANDS = -1033.40359656
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13244451 eV
energy without entropy = -192.16835035 energy(sigma->0) = -192.14441312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) : 0.2821908E-05 (-0.1335016E-03)
number of electron 86.9999983 magnetization 0.9999330
augmentation part 3.5293328 magnetization 0.1090225
Broyden mixing:
rms(total) = 0.11200E-03 rms(broyden)= 0.11182E-03
rms(prec ) = 0.13825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6513
7.0383 5.1078 3.8362 2.5508 2.5508 1.7876 1.7876 1.2332 1.2332 1.0204
1.0204 0.6906 0.6906 0.9272 0.9272 0.8654 0.8654 0.7085 0.7085 0.6415
0.6203 0.6039 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.20537410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02211497
PAW double counting = 7404.18507391 -7383.97214089
entropy T*S EENTRO = 0.03590698
eigenvalues EBANDS = -1033.40676384
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13244169 eV
energy without entropy = -192.16834866 energy(sigma->0) = -192.14441068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1606773E-03 (-0.2699711E-03)
number of electron 86.9999983 magnetization 0.9999518
augmentation part 3.5293480 magnetization 0.1090771
Broyden mixing:
rms(total) = 0.15503E-02 rms(broyden)= 0.15501E-02
rms(prec ) = 0.15523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5954
7.0369 5.2414 3.9012 2.5499 2.5499 1.7706 1.7706 1.2398 1.2398 1.0203
1.0203 0.6906 0.6906 0.9518 0.9518 0.8623 0.8623 0.7303 0.6921 0.6513
0.6098 0.6098 0.6276 0.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.20793392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02215896
PAW double counting = 7404.21926804 -7384.00633394
entropy T*S EENTRO = 0.03590710
eigenvalues EBANDS = -1033.40440989
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13260236 eV
energy without entropy = -192.16850946 energy(sigma->0) = -192.14457140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1011653E-05 (-0.1205429E-03)
number of electron 86.9999983 magnetization 0.9999596
augmentation part 3.5293263 magnetization 0.1090600
Broyden mixing:
rms(total) = 0.42649E-03 rms(broyden)= 0.42616E-03
rms(prec ) = 0.43096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
7.0368 5.2568 3.9085 2.5465 2.5465 1.7701 1.7701 1.2458 1.2458 1.0208
1.0208 0.6906 0.6906 0.9451 0.9451 0.8653 0.8653 0.7250 0.6972 0.6538
0.6229 0.6097 0.6097 0.0642 0.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.20780892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02214786
PAW double counting = 7404.19850894 -7383.98557739
entropy T*S EENTRO = 0.03590710
eigenvalues EBANDS = -1033.40452023
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13260135 eV
energy without entropy = -192.16850845 energy(sigma->0) = -192.14457038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1205782E+04 (-0.1198838E+04)
number of electron 87.0059636 magnetization 0.9936051
augmentation part 3.0723092 magnetization -2.0731697
Broyden mixing:
rms(total) = 0.45533E+02 rms(broyden)= 0.45533E+02
rms(prec ) = 0.45535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
7.0369 5.2551 3.9085 2.5460 2.5460 1.7712 1.7712 1.2465 1.2465 1.0208
1.0208 0.6906 0.6906 0.9446 0.9446 0.8657 0.8657 0.7244 0.6998 0.6533
0.6222 0.6098 0.6098 0.0606 0.0000 0.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.20839674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02214889
PAW double counting = 7404.19278453 -7383.97985728
entropy T*S EENTRO = -0.04080015
eigenvalues EBANDS = -2239.10876947
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1397.91414893 eV
energy without entropy = -1397.87334878 energy(sigma->0) = -1397.90054888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1767713E+06 (-0.1638696E+06)
number of electron 87.4433049 magnetization 0.9884267
augmentation part 0.6488036 magnetization -38.3103045
Broyden mixing:
rms(total) = 0.57693E+02 rms(broyden)= 0.57692E+02
rms(prec ) = 0.57821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
7.0370 5.2795 3.9197 2.5441 2.5441 1.7830 1.7830 1.2539 1.2539 1.0222
1.0222 0.6906 0.6906 0.9488 0.9488 0.8670 0.8670 0.7393 0.7015 0.6497
0.6217 0.6133 0.6133 0.0864 0.0210 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.16856014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.14205667
PAW double counting = 7412.28043344 -7392.06398358
entropy T*S EENTRO = -0.03335076
eigenvalues EBANDS = -179010.60038814
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178169.23505122 eV
energy without entropy = -178169.20170046 energy(sigma->0) = -178169.22393430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5441207E+06 (-0.7223133E+06)
number of electron 87.7601617 magnetization 0.9968569
augmentation part 0.9613740 magnetization -23.4709616
Broyden mixing:
rms(total) = 0.74647E+02 rms(broyden)= 0.74647E+02
rms(prec ) = 0.74719E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
7.0373 5.2858 3.9263 2.5485 2.5485 1.7832 1.7832 1.2577 1.2577 1.0226
1.0226 0.6906 0.6906 0.9511 0.9511 0.8644 0.8644 0.7343 0.7045 0.6433
0.6217 0.6110 0.6110 0.1243 0.0217 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.26805438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.14750740
PAW double counting = 7408.83172085 -7388.61632758
entropy T*S EENTRO = -0.03322073
eigenvalues EBANDS = -723132.24817135
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -722289.97780450 eV
energy without entropy = -722289.94458378 energy(sigma->0) = -722289.96673093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.6634818E+06 (-0.5590640E+05)
number of electron 87.9784794 magnetization 0.9940746
augmentation part 1.3376039 magnetization -17.6586904
Broyden mixing:
rms(total) = 0.67061E+02 rms(broyden)= 0.67061E+02
rms(prec ) = 0.67118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
7.0373 5.2859 3.9263 2.5486 2.5486 1.7831 1.7831 1.2577 1.2577 1.0225
1.0225 0.6906 0.6906 0.9513 0.9513 0.8643 0.8643 0.7342 0.7047 0.6434
0.6218 0.6110 0.6110 0.1222 0.0217 0.0001 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.06238368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.20134047
PAW double counting = 7406.22256191 -7386.00680837
entropy T*S EENTRO = -0.00748527
eigenvalues EBANDS = -59650.77161765
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58808.21565131 eV
energy without entropy = -58808.20816603 energy(sigma->0) = -58808.21315621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5352663E+05 (-0.9387321E+05)
number of electron 87.6282204 magnetization 0.9907899
augmentation part 0.8414985 magnetization -24.0368544
Broyden mixing:
rms(total) = 0.85408E+02 rms(broyden)= 0.85408E+02
rms(prec ) = 0.85476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
7.0371 5.2892 3.9267 2.5449 2.5449 1.7845 1.7845 1.2573 1.2573 1.0227
1.0227 0.6906 0.6906 0.9490 0.9490 0.8667 0.8667 0.7331 0.7058 0.6448
0.6177 0.6127 0.6127 0.1258 0.0215 0.0003 0.0003 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8527.98463939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.18895799
PAW double counting = 7404.13695483 -7383.92086457
entropy T*S EENTRO = -0.04465310
eigenvalues EBANDS = -113177.42696168
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112334.84246462 eV
energy without entropy = -112334.79781152 energy(sigma->0) = -112334.82758025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2966926E+05 (-0.1235830E+06)
number of electron 87.9258550 magnetization 0.9930579
augmentation part 0.7490411 magnetization -28.3266542
Broyden mixing:
rms(total) = 0.11852E+03 rms(broyden)= 0.11852E+03
rms(prec ) = 0.11858E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
7.0370 5.2936 3.9279 2.5449 2.5449 1.7842 1.7842 1.2574 1.2574 1.0225
1.0225 0.6906 0.6906 0.9500 0.9500 0.8662 0.8662 0.7361 0.7037 0.6449
0.6188 0.6134 0.6134 0.1264 0.0216 0.0003 0.0003 0.0002 0.0002 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.03984917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.95722731
PAW double counting = 7405.15175348 -7384.93557152
entropy T*S EENTRO = -0.03005958
eigenvalues EBANDS = -142846.41174278
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142004.09950097 eV
energy without entropy = -142004.06944138 energy(sigma->0) = -142004.08948111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.7762858E+05 (-0.6139464E+05)
number of electron 88.4247109 magnetization 0.9871414
augmentation part 1.1522062 magnetization -21.4693803
Broyden mixing:
rms(total) = 0.97984E+02 rms(broyden)= 0.97984E+02
rms(prec ) = 0.98023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
7.0370 5.3045 3.9342 2.5437 2.5437 1.7854 1.7854 1.2579 1.2579 1.0223
1.0223 0.6906 0.6906 0.9480 0.9480 0.8682 0.8682 0.7305 0.7119 0.6439
0.6145 0.6145 0.6145 0.1528 0.0206 0.0003 0.0003 0.0003 0.0003 0.0003
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8527.96140022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.14258298
PAW double counting = 7405.22376489 -7385.00728323
entropy T*S EENTRO = 0.00841920
eigenvalues EBANDS = -65218.13669655
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64375.52187163 eV
energy without entropy = -64375.53029084 energy(sigma->0) = -64375.52467804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4910001E+05 (-0.8906969E+05)
number of electron 87.4818510 magnetization 0.9710204
augmentation part 0.6483454 magnetization -34.8910084
Broyden mixing:
rms(total) = 0.13704E+03 rms(broyden)= 0.13704E+03
rms(prec ) = 0.13710E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
7.0368 5.3094 3.9346 2.5430 2.5430 1.7857 1.7857 1.2577 1.2577 1.0223
1.0223 0.6906 0.6906 0.9419 0.9419 0.8732 0.8732 0.7348 0.7101 0.6448
0.6135 0.6142 0.6142 0.1608 0.0206 0.0004 0.0004 0.0004 0.0003 0.0003
0.0000 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.00467707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.34185538
PAW double counting = 7414.77594765 -7394.55603006
entropy T*S EENTRO = -0.02155978
eigenvalues EBANDS = -114318.27797712
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113475.53369971 eV
energy without entropy = -113475.51213993 energy(sigma->0) = -113475.52651312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9565548E+05 (-0.1960691E+06)
number of electron 87.6559469 magnetization 0.9694954
augmentation part 0.2732369 magnetization -44.2063120
Broyden mixing:
rms(total) = 0.21663E+03 rms(broyden)= 0.21663E+03
rms(prec ) = 0.21668E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
7.0368 5.3096 3.9359 2.5414 2.5414 1.7875 1.7875 1.2571 1.2571 1.0224
1.0224 0.6906 0.6906 0.9389 0.9389 0.8760 0.8760 0.7322 0.7128 0.6451
0.6118 0.6147 0.6147 0.1541 0.0206 0.0005 0.0005 0.0005 0.0003 0.0003
0.0002 0.0002 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.08770035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.91807959
PAW double counting = 7415.99790561 -7395.77781866
entropy T*S EENTRO = 0.00379926
eigenvalues EBANDS = -209973.27467913
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209131.01167240 eV
energy without entropy = -209131.01547166 energy(sigma->0) = -209131.01293882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.1343696E+06 (-0.7382722E+05)
number of electron 87.9995319 magnetization 1.0027219
augmentation part 0.5629769 magnetization -38.7444879
Broyden mixing:
rms(total) = 0.20177E+03 rms(broyden)= 0.20177E+03
rms(prec ) = 0.20181E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
7.0370 5.3084 3.9378 2.5405 2.5405 1.7891 1.7891 1.2584 1.2584 1.0229
1.0229 0.6906 0.6906 0.9450 0.9450 0.8716 0.8716 0.7276 0.7170 0.6448
0.6112 0.6147 0.6147 0.1558 0.0208 0.0005 0.0005 0.0005 0.0004 0.0004
0.0004 0.0004 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.49401833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.19113921
PAW double counting = 7416.19435722 -7395.97590002
entropy T*S EENTRO = 0.00646990
eigenvalues EBANDS = -75603.58244007
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74761.45165081 eV
energy without entropy = -74761.45812070 energy(sigma->0) = -74761.45380744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.3032727E+05 (-0.1070157E+06)
number of electron 88.4905692 magnetization 0.9333769
augmentation part 0.9811238 magnetization -22.7817612
Broyden mixing:
rms(total) = 0.17394E+03 rms(broyden)= 0.17394E+03
rms(prec ) = 0.17397E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
7.0369 5.3079 3.9378 2.5395 2.5395 1.7897 1.7897 1.2583 1.2583 1.0229
1.0229 0.6906 0.6906 0.9454 0.9454 0.8717 0.8717 0.7244 0.7199 0.6450
0.6107 0.6151 0.6151 0.1585 0.0207 0.0006 0.0006 0.0004 0.0004 0.0004
0.0004 0.0005 0.0004 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8528.24738163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.37696773
PAW double counting = 7413.40982306 -7393.19094607
entropy T*S EENTRO = -0.03110718
eigenvalues EBANDS = -105931.24821188
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105088.72211467 eV
energy without entropy = -105088.69100749 energy(sigma->0) = -105088.71174561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.1048934E+06 (-0.1588344E+04)
number of electron 88.3745718 magnetization -0.2682131
augmentation part 3.4671408 magnetization -0.7996294
Broyden mixing:
rms(total) = 0.86003E+01 rms(broyden)= 0.85978E+01
rms(prec ) = 0.86186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
7.0368 5.3231 3.9432 2.5385 2.5385 1.7889 1.7889 1.2515 1.2515 1.0236
1.0236 0.6906 0.6906 0.9400 0.9400 0.8775 0.8775 0.7212 0.7212 0.6470
0.6122 0.6164 0.6164 0.1574 0.0197 0.0026 0.0026 0.0010 0.0008 0.0008
0.0007 0.0005 0.0005 0.0005 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8529.84562857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.63151939
PAW double counting = 7418.22708975 -7398.01283870
entropy T*S EENTRO = 0.02119425
eigenvalues EBANDS = -1036.59674814
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.36667072 eV
energy without entropy = -195.38786497 energy(sigma->0) = -195.37373547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3028906E+04 (-0.2212901E+04)
number of electron 88.4212518 magnetization -0.6109569
augmentation part 1.8918586 magnetization -18.3734079
Broyden mixing:
rms(total) = 0.56513E+02 rms(broyden)= 0.56513E+02
rms(prec ) = 0.56554E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
7.0368 5.3224 3.9429 2.5385 2.5385 1.7887 1.7887 1.2519 1.2519 1.0236
1.0236 0.6906 0.6906 0.9405 0.9405 0.8769 0.8769 0.7212 0.7212 0.6469
0.6123 0.6165 0.6165 0.1587 0.0192 0.0084 0.0084 0.0010 0.0012 0.0008
0.0008 0.0007 0.0005 0.0005 0.0005 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8504.08047504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.72336177
PAW double counting = 7979.55014952 -7959.28725100
entropy T*S EENTRO = -0.01088073
eigenvalues EBANDS = -4092.37638996
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3224.27274415 eV
energy without entropy = -3224.26186342 energy(sigma->0) = -3224.26911724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3128674E+04 (-0.6503826E+04)
number of electron 88.5217671 magnetization -0.3329969
augmentation part 2.0267040 magnetization -17.3342008
Broyden mixing:
rms(total) = 0.67166E+02 rms(broyden)= 0.67166E+02
rms(prec ) = 0.67199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
7.0374 5.3554 3.9626 2.5481 2.5481 1.7817 1.7817 1.2602 1.2602 1.0236
1.0236 0.6906 0.6906 0.9508 0.9508 0.8673 0.8673 0.7240 0.7240 0.6462
0.6111 0.6193 0.6193 0.2387 0.0460 0.0460 0.0413 0.0160 0.0013 0.0010
0.0008 0.0008 0.0005 0.0005 0.0005 0.0003 0.0003 0.0000 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8510.55549080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.04800225
PAW double counting = 7996.82660752 -7976.59709155
entropy T*S EENTRO = -0.04020672
eigenvalues EBANDS = -7214.83695565
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6352.94639364 eV
energy without entropy = -6352.90618693 energy(sigma->0) = -6352.93299140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.3151091E+04 (-0.3335980E+04)
number of electron 88.1640173 magnetization -0.0222515
augmentation part 2.5101747 magnetization -11.7127967
Broyden mixing:
rms(total) = 0.41845E+02 rms(broyden)= 0.41845E+02
rms(prec ) = 0.41874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
7.0372 5.3668 3.9671 2.5491 2.5491 1.7845 1.7845 1.2627 1.2627 1.0240
1.0240 0.6906 0.6906 0.9343 0.9343 0.8831 0.8831 0.7290 0.7290 0.6440
0.6226 0.6226 0.6059 0.2503 0.0398 0.0398 0.0347 0.0347 0.0163 0.0013
0.0010 0.0008 0.0008 0.0007 0.0005 0.0005 0.0005 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8503.52155058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59813325
PAW double counting = 7979.23137054 -7958.98366635
entropy T*S EENTRO = -0.00992564
eigenvalues EBANDS = -4070.37851628
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3201.85541376 eV
energy without entropy = -3201.84548812 energy(sigma->0) = -3201.85210521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3440598E+05 (-0.5679702E+04)
number of electron 88.2160528 magnetization -0.4624576
augmentation part 1.4108991 magnetization -36.3772906
Broyden mixing:
rms(total) = 0.95446E+02 rms(broyden)= 0.95446E+02
rms(prec ) = 0.95512E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
7.0373 5.3664 3.9685 2.5507 2.5507 1.7852 1.7852 1.2633 1.2633 1.0238
1.0238 0.6906 0.6906 0.9433 0.9433 0.8742 0.8742 0.7289 0.7289 0.6440
0.6224 0.6224 0.6059 0.2532 0.0397 0.0371 0.0371 0.0363 0.0248 0.0161
0.0013 0.0010 0.0008 0.0008 0.0007 0.0005 0.0005 0.0005 0.0003 0.0003
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8512.33679261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.58197790
PAW double counting = 7892.34662951 -7872.16784225
entropy T*S EENTRO = -0.00904520
eigenvalues EBANDS = -38467.45699308
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37607.83332444 eV
energy without entropy = -37607.82427923 energy(sigma->0) = -37607.83030937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3608170E+05 (-0.7217261E+05)
number of electron 88.2012718 magnetization -0.4865476
augmentation part 0.6982073 magnetization -44.2292872
Broyden mixing:
rms(total) = 0.15133E+03 rms(broyden)= 0.15133E+03
rms(prec ) = 0.15138E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9313
7.0373 5.3739 3.9707 2.5515 2.5515 1.7842 1.7842 1.2647 1.2647 1.0239
1.0239 0.6906 0.6906 0.9442 0.9442 0.8736 0.8736 0.7278 0.7278 0.6432
0.6215 0.6215 0.6060 0.2638 0.0472 0.0472 0.0439 0.0381 0.0381 0.0162
0.0183 0.0013 0.0010 0.0008 0.0008 0.0007 0.0005 0.0005 0.0005 0.0003
0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8515.71409199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.08703317
PAW double counting = 7938.57401123 -7918.38799412
entropy T*S EENTRO = -0.01050938
eigenvalues EBANDS = -74546.29309630
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73689.53590610 eV
energy without entropy = -73689.52539672 energy(sigma->0) = -73689.53240298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8997760E+04 (-0.8233479E+05)
number of electron 87.9003470 magnetization 0.1182358
augmentation part 0.5488023 magnetization -44.9326612
Broyden mixing:
rms(total) = 0.14325E+03 rms(broyden)= 0.14325E+03
rms(prec ) = 0.14331E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
7.0373 5.3738 3.9706 2.5515 2.5515 1.7841 1.7841 1.2648 1.2648 1.0239
1.0239 0.6906 0.6906 0.9441 0.9441 0.8737 0.8737 0.7278 0.7278 0.6432
0.6215 0.6215 0.6060 0.2640 0.0476 0.0476 0.0442 0.0381 0.0381 0.0184
0.0162 0.0013 0.0010 0.0011 0.0008 0.0008 0.0007 0.0005 0.0005 0.0005
0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8513.73702648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.75200538
PAW double counting = 7886.25458733 -7866.05028039
entropy T*S EENTRO = -0.03091637
eigenvalues EBANDS = -83545.69347520
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82687.29636444 eV
energy without entropy = -82687.26544807 energy(sigma->0) = -82687.28605898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1270123E+06 (-0.1985833E+06)
number of electron 87.1522900 magnetization 0.0987121
augmentation part -0.4364013 magnetization -57.5514111
Broyden mixing:
rms(total) = 0.22807E+03 rms(broyden)= 0.22807E+03
rms(prec ) = 0.22814E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
7.0375 5.3798 3.9735 2.5559 2.5559 1.7851 1.7851 1.2643 1.2643 1.0241
1.0241 0.6906 0.6906 0.9446 0.9446 0.8733 0.8733 0.7293 0.7293 0.6447
0.6189 0.6189 0.6081 0.2653 0.0585 0.0480 0.0480 0.0496 0.0496 0.0222
0.0222 0.0162 0.0163 0.0013 0.0010 0.0008 0.0008 0.0007 0.0005 0.0005
0.0005 0.0000 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8513.85928681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.45004915
PAW double counting = 7785.12695272 -7765.03951306
entropy T*S EENTRO = -0.04954335
eigenvalues EBANDS = -210557.47496307
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209699.63756313 eV
energy without entropy = -209699.58801978 energy(sigma->0) = -209699.62104868
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----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4321197E+06 (-0.6391163E+06)
number of electron 86.9459119 magnetization -1.5978594
augmentation part -1.6995297 magnetization -68.8261140
Broyden mixing:
rms(total) = 0.60942E+03 rms(broyden)= 0.60942E+03
rms(prec ) = 0.60945E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8264
6.9847 5.3081 3.9224 2.6517 1.9979 1.3739 1.2515 1.2515 1.0302 1.0302
0.9338 0.6933 0.6933 0.7559 0.7028 0.6453 0.6172 0.6094 0.2569 0.0617
0.0509 0.0509 0.0452 0.0452 0.0247 0.0247 0.0194 0.0151 0.0012 0.0009
0.0009 0.0007 0.0007 0.0005 0.0005 0.0003 0.0003 0.0000 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.78049948
-Hartree energ DENC = -8514.51143762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.08345562
PAW double counting = 7797.38349224 -7777.29629475
entropy T*S EENTRO = -0.02447285
eigenvalues EBANDS = -642676.14105798
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -641819.29757406 eV
energy without entropy = -641819.27310121 energy(sigma->0) = -641819.28941644
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----------------------------------------- Iteration 1( 51) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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