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 11:44:43
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 0.677 0.472 0.594- 3 1.04 2 1.05
2 0.700 0.459 0.655- 1 1.05
3 0.714 0.450 0.551- 1 1.04
4 0.152 0.517 0.367- 25 1.10
5 0.209 0.609 0.367- 25 1.10
6 0.222 0.518 0.293- 25 1.10
7 0.112 0.548 0.657- 26 1.10
8 0.151 0.636 0.598- 26 1.10
9 0.108 0.550 0.539- 26 1.10
10 0.421 0.429 0.295- 27 1.10
11 0.420 0.339 0.373- 27 1.10
12 0.347 0.408 0.360- 27 1.10
13 0.532 0.275 0.574- 28 1.11
14 0.534 0.351 0.479- 28 1.09
15 0.589 0.403 0.584-
16 0.248 0.689 0.504- 29 1.10
17 0.306 0.666 0.591- 29 1.10
18 0.331 0.655 0.477- 29 1.10
19 0.442 0.618 0.559- 30 1.10
20 0.452 0.555 0.659- 30 1.10
21 0.515 0.551 0.575- 30 1.10
22 0.326 0.445 0.641- 24 1.10
23 0.311 0.377 0.547- 24 1.10
24 0.328 0.444 0.568- 22 1.10 23 1.10 32 1.87 31 1.88
25 0.205 0.536 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.140 0.564 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.402 0.408 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.525 0.345 0.550- 14 1.09 13 1.11 36 1.41
29 0.289 0.644 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.460 0.555 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.418 0.458 0.534- 35 1.66 36 1.69 30 1.86 24 1.88
32 0.264 0.524 0.526- 33 1.66 34 1.66 24 1.87 29 1.88
33 0.246 0.490 0.423- 25 1.42 32 1.66
34 0.199 0.512 0.595- 26 1.42 32 1.66
35 0.428 0.468 0.425- 27 1.43 31 1.66
36 0.458 0.365 0.570- 28 1.41 31 1.69
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)
0.677003890 0.471794810 0.593943080
0.699990800 0.458666020 0.655411320
0.714131600 0.449731410 0.550775830
0.152295880 0.516691060 0.367490860
0.208985040 0.609294130 0.367300190
0.221985190 0.517992250 0.292949320
0.111764450 0.547671420 0.657499880
0.151133830 0.636367850 0.597901470
0.107781530 0.550132850 0.538593720
0.420847060 0.428972570 0.294506530
0.420347650 0.338992870 0.372640160
0.347334690 0.407713550 0.359510910
0.532150620 0.275205400 0.573899900
0.534080230 0.351376040 0.478730010
0.589259890 0.402966160 0.583704920
0.248468720 0.688991450 0.504467260
0.306281230 0.665873390 0.590967170
0.330946760 0.654755350 0.477406460
0.442240200 0.617994100 0.558503930
0.451848020 0.555372260 0.658719430
0.514707340 0.550766270 0.574894590
0.325967250 0.444642120 0.641244090
0.311033330 0.376862360 0.547284070
0.328133130 0.443816280 0.567704120
0.205238240 0.536162570 0.360457600
0.139941780 0.564253540 0.596739190
0.402453720 0.407508090 0.360191680
0.525490840 0.345108220 0.550494580
0.289486070 0.644334000 0.524491860
0.460412830 0.554790240 0.586243180
0.417917960 0.457836400 0.534356290
0.263620360 0.524047590 0.526426170
0.245772880 0.490306900 0.423476700
0.199142570 0.511655000 0.595441290
0.427784930 0.468435580 0.425208590
0.458275550 0.365246810 0.570333260
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)
0.67700389 0.47179481 0.59394308
0.69999080 0.45866602 0.65541132
0.71413160 0.44973141 0.55077583
0.15229588 0.51669106 0.36749086
0.20898504 0.60929413 0.36730019
0.22198519 0.51799225 0.29294932
0.11176445 0.54767142 0.65749988
0.15113383 0.63636785 0.59790147
0.10778153 0.55013285 0.53859372
0.42084706 0.42897257 0.29450653
0.42034765 0.33899287 0.37264016
0.34733469 0.40771355 0.35951091
0.53215062 0.27520540 0.57389990
0.53408023 0.35137604 0.47873001
0.58925989 0.40296616 0.58370492
0.24846872 0.68899145 0.50446726
0.30628123 0.66587339 0.59096717
0.33094676 0.65475535 0.47740646
0.44224020 0.61799410 0.55850393
0.45184802 0.55537226 0.65871943
0.51470734 0.55076627 0.57489459
0.32596725 0.44464212 0.64124409
0.31103333 0.37686236 0.54728407
0.32813313 0.44381628 0.56770412
0.20523824 0.53616257 0.36045760
0.13994178 0.56425354 0.59673919
0.40245372 0.40750809 0.36019168
0.52549084 0.34510822 0.55049458
0.28948607 0.64433400 0.52449186
0.46041283 0.55479024 0.58624318
0.41791796 0.45783640 0.53435629
0.26362036 0.52404759 0.52642617
0.24577288 0.49030690 0.42347670
0.19914257 0.51165500 0.59544129
0.42778493 0.46843558 0.42520859
0.45827555 0.36524681 0.57033326
position of ions in cartesian coordinates (Angst):
13.54007780 7.07692215 8.90914620
13.99981600 6.87999030 9.83116980
14.28263200 6.74597115 8.26163745
3.04591760 7.75036590 5.51236290
4.17970080 9.13941195 5.50950285
4.43970380 7.76988375 4.39423980
2.23528900 8.21507130 9.86249820
3.02267660 9.54551775 8.96852205
2.15563060 8.25199275 8.07890580
8.41694120 6.43458855 4.41759795
8.40695300 5.08489305 5.58960240
6.94669380 6.11570325 5.39266365
10.64301240 4.12808100 8.60849850
10.68160460 5.27064060 7.18095015
11.78519780 6.04449240 8.75557380
4.96937440 10.33487175 7.56700890
6.12562460 9.98810085 8.86450755
6.61893520 9.82133025 7.16109690
8.84480400 9.26991150 8.37755895
9.03696040 8.33058390 9.88079145
10.29414680 8.26149405 8.62341885
6.51934500 6.66963180 9.61866135
6.22066660 5.65293540 8.20926105
6.56266260 6.65724420 8.51556180
4.10476480 8.04243855 5.40686400
2.79883560 8.46380310 8.95108785
8.04907440 6.11262135 5.40287520
10.50981680 5.17662330 8.25741870
5.78972140 9.66501000 7.86737790
9.20825660 8.32185360 8.79364770
8.35835920 6.86754600 8.01534435
5.27240720 7.86071385 7.89639255
4.91545760 7.35460350 6.35215050
3.98285140 7.67482500 8.93161935
8.55569860 7.02653370 6.37812885
9.16551100 5.47870215 8.55499890
--------------------------------------------------------------------------------------------------------
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 541234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4078. 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 2542
Maximum index for augmentation-charges 2262 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6842926E+03 (-0.2065478E+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 = 5739.74503801
-Hartree energ DENC = -8312.29096636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65398862
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02178028
eigenvalues EBANDS = -539.99584409
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 684.29259907 eV
energy without entropy = 684.27081879 energy(sigma->0) = 684.28533897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5793110E+03 (-0.5236360E+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 = 5739.74503801
-Hartree energ DENC = -8312.29096636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65398862
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03734615
eigenvalues EBANDS = -1119.24769069
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.98162603 eV
energy without entropy = 105.01897218 energy(sigma->0) = 104.99407475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2497566E+03 (-0.2441981E+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 = 5739.74503801
-Hartree energ DENC = -8312.29096636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65398862
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00755784
eigenvalues EBANDS = -1369.04924222
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.77502151 eV
energy without entropy = -144.78257935 energy(sigma->0) = -144.77754079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2363610E+02 (-0.2350210E+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 = 5739.74503801
-Hartree energ DENC = -8312.29096636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65398862
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579810
eigenvalues EBANDS = -1392.68358169
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.41112072 eV
energy without entropy = -168.41691882 energy(sigma->0) = -168.41305342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4680988E+00 (-0.4668969E+00)
number of electron 87.0000048 magnetization 30.9695110
augmentation part 4.2660872 magnetization 30.0749666
Broyden mixing:
rms(total) = 0.41551E+01 rms(broyden)= 0.41531E+01
rms(prec ) = 0.43395E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8312.29096636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65398862
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -1393.15168043
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.87921949 eV
energy without entropy = -168.88501756 energy(sigma->0) = -168.88115218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1003993E+03 (-0.2700206E+02)
number of electron 87.0000040 magnetization 26.8984485
augmentation part 3.8002040 magnetization 25.5673202
Broyden mixing:
rms(total) = 0.21788E+01 rms(broyden)= 0.21766E+01
rms(prec ) = 0.22797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8509.21187395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.58240510
PAW double counting = 4216.82232947 -4196.36959161
entropy T*S EENTRO = 0.00583944
eigenvalues EBANDS = -1190.48233375
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.47994547 eV
energy without entropy = -68.48578491 energy(sigma->0) = -68.48189195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4276786E+02 (-0.3954358E+01)
number of electron 87.0000041 magnetization 22.5084050
augmentation part 3.6014682 magnetization 21.2498641
Broyden mixing:
rms(total) = 0.13283E+01 rms(broyden)= 0.13280E+01
rms(prec ) = 0.13734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
0.9928 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8600.17362688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.21554054
PAW double counting = 5523.08395359 -5503.20389407
entropy T*S EENTRO = 0.00579842
eigenvalues EBANDS = -1110.34885785
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.24780642 eV
energy without entropy = -111.25360484 energy(sigma->0) = -111.24973923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2107353E+02 (-0.1140742E+01)
number of electron 87.0000041 magnetization 18.1929283
augmentation part 3.5516774 magnetization 17.0234190
Broyden mixing:
rms(total) = 0.84001E+00 rms(broyden)= 0.83977E+00
rms(prec ) = 0.86590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
1.2299 1.2299 0.6944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8650.11785318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.42171522
PAW double counting = 6567.07843362 -6547.19567877
entropy T*S EENTRO = 0.00581656
eigenvalues EBANDS = -1068.68705058
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.32133730 eV
energy without entropy = -132.32715386 energy(sigma->0) = -132.32327615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2566501E+02 (-0.1084502E+01)
number of electron 87.0000041 magnetization 14.0557246
augmentation part 3.5405280 magnetization 12.9146473
Broyden mixing:
rms(total) = 0.48864E+00 rms(broyden)= 0.48852E+00
rms(prec ) = 0.50089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
1.9516 1.3585 0.7281 0.7281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8679.53257202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.52928025
PAW double counting = 7192.77687869 -7172.77606700
entropy T*S EENTRO = 0.01231318
eigenvalues EBANDS = -1047.16946478
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.98635185 eV
energy without entropy = -157.99866503 energy(sigma->0) = -157.99045624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1598542E+02 (-0.7790804E+00)
number of electron 87.0000041 magnetization 11.6029077
augmentation part 3.5346782 magnetization 10.6010186
Broyden mixing:
rms(total) = 0.32503E+00 rms(broyden)= 0.32490E+00
rms(prec ) = 0.33562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.0743 1.5612 0.8557 0.8557 0.6336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8697.15575800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.60656371
PAW double counting = 7488.40687588 -7468.26895442
entropy T*S EENTRO = 0.01164718
eigenvalues EBANDS = -1034.74542376
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97176959 eV
energy without entropy = -173.98341676 energy(sigma->0) = -173.97565198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5419115E+01 (-0.2279348E+00)
number of electron 87.0000040 magnetization 6.9919363
augmentation part 3.5154056 magnetization 6.0817410
Broyden mixing:
rms(total) = 0.25030E+00 rms(broyden)= 0.25022E+00
rms(prec ) = 0.25708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
2.2464 2.2464 0.9149 0.9149 0.7873 0.6421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8701.85171008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.82964198
PAW double counting = 7474.09573898 -7453.92092895
entropy T*S EENTRO = 0.01212881
eigenvalues EBANDS = -1031.72903479
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.39088422 eV
energy without entropy = -179.40301303 energy(sigma->0) = -179.39492716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.6703900E+01 (-0.3651975E+00)
number of electron 87.0000040 magnetization 5.3305099
augmentation part 3.5081038 magnetization 4.4180474
Broyden mixing:
rms(total) = 0.15854E+00 rms(broyden)= 0.15840E+00
rms(prec ) = 0.16507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
2.6089 2.6089 1.0754 0.8720 0.8720 0.6496 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8703.02410768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.26409318
PAW double counting = 7357.65307182 -7337.37219164
entropy T*S EENTRO = 0.00693939
eigenvalues EBANDS = -1031.79586946
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.09478458 eV
energy without entropy = -186.10172397 energy(sigma->0) = -186.09709771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1398878E+01 (-0.4594402E-01)
number of electron 87.0000040 magnetization 3.6163888
augmentation part 3.4966418 magnetization 2.7363377
Broyden mixing:
rms(total) = 0.10145E+00 rms(broyden)= 0.10142E+00
rms(prec ) = 0.10570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
3.9680 2.2893 1.3104 0.8821 0.8821 0.8764 0.6667 0.6101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8704.14849053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.09893751
PAW double counting = 7318.07780628 -7297.79053097
entropy T*S EENTRO = 0.00907300
eigenvalues EBANDS = -1030.91373802
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.49366291 eV
energy without entropy = -187.50273591 energy(sigma->0) = -187.49668724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1206014E+01 (-0.2832329E-01)
number of electron 87.0000040 magnetization 2.6216113
augmentation part 3.5046008 magnetization 1.7445016
Broyden mixing:
rms(total) = 0.65892E-01 rms(broyden)= 0.65848E-01
rms(prec ) = 0.68904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
4.7396 2.1073 1.6974 0.9068 0.9068 1.0090 0.7697 0.6500 0.5955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8703.42049514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.87695209
PAW double counting = 7275.95028436 -7255.64467726
entropy T*S EENTRO = 0.00831678
eigenvalues EBANDS = -1031.64333803
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.69967738 eV
energy without entropy = -188.70799416 energy(sigma->0) = -188.70244964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.5624753E+00 (-0.6054993E-02)
number of electron 87.0000041 magnetization 1.8128898
augmentation part 3.5027485 magnetization 0.9411481
Broyden mixing:
rms(total) = 0.43958E-01 rms(broyden)= 0.43952E-01
rms(prec ) = 0.46331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
5.2886 2.0081 2.0081 1.1939 0.9464 0.9464 0.9228 0.7592 0.6268 0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8703.78897244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.31505152
PAW double counting = 7262.18451897 -7241.89211194
entropy T*S EENTRO = 0.00842164
eigenvalues EBANDS = -1031.26234023
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.26215265 eV
energy without entropy = -189.27057429 energy(sigma->0) = -189.26495986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5581518E+00 (-0.3848778E-02)
number of electron 87.0000041 magnetization 1.3807801
augmentation part 3.4982798 magnetization 0.5103281
Broyden mixing:
rms(total) = 0.25300E-01 rms(broyden)= 0.25283E-01
rms(prec ) = 0.26843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
5.8373 2.3353 2.3353 1.3589 0.9246 0.9246 0.9674 0.8150 0.7351 0.6226
0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8703.71385827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73990531
PAW double counting = 7255.69943729 -7235.42023968
entropy T*S EENTRO = 0.00831185
eigenvalues EBANDS = -1031.30714075
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.82030441 eV
energy without entropy = -189.82861627 energy(sigma->0) = -189.82307503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3674311E+00 (-0.1068972E-02)
number of electron 87.0000040 magnetization 1.1532146
augmentation part 3.4977704 magnetization 0.2824808
Broyden mixing:
rms(total) = 0.15645E-01 rms(broyden)= 0.15642E-01
rms(prec ) = 0.16813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
6.2278 2.5456 2.5456 1.4619 0.9807 0.9807 0.9531 0.9531 0.8155 0.7095
0.6104 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8703.33633339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.35946041
PAW double counting = 7259.74124666 -7239.46111946
entropy T*S EENTRO = 0.00820355
eigenvalues EBANDS = -1031.67247314
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.18773555 eV
energy without entropy = -190.19593910 energy(sigma->0) = -190.19047007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2143097E+00 (-0.4759804E-03)
number of electron 87.0000041 magnetization 1.0514679
augmentation part 3.4993883 magnetization 0.1819754
Broyden mixing:
rms(total) = 0.82215E-02 rms(broyden)= 0.82143E-02
rms(prec ) = 0.89992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6371
6.5639 3.2106 2.2896 1.6220 0.9515 0.9515 1.0582 1.0582 0.8473 0.8473
0.6639 0.6090 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.75280569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.12335245
PAW double counting = 7263.36874581 -7243.08404724
entropy T*S EENTRO = 0.00834919
eigenvalues EBANDS = -1032.23891964
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.40204530 eV
energy without entropy = -190.41039449 energy(sigma->0) = -190.40482836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1057918E+00 (-0.1503709E-03)
number of electron 87.0000041 magnetization 1.0129205
augmentation part 3.4990715 magnetization 0.1431709
Broyden mixing:
rms(total) = 0.57143E-02 rms(broyden)= 0.57127E-02
rms(prec ) = 0.63681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6386
6.6863 3.4625 2.0657 2.0657 1.3547 0.9871 0.9871 0.9221 0.9221 0.8055
0.8055 0.6583 0.6099 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.53223038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.01404025
PAW double counting = 7267.63900599 -7247.35310037
entropy T*S EENTRO = 0.00834737
eigenvalues EBANDS = -1032.45717972
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.50783705 eV
energy without entropy = -190.51618442 energy(sigma->0) = -190.51061950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5520342E-01 (-0.7075750E-04)
number of electron 87.0000041 magnetization 0.9895682
augmentation part 3.4984985 magnetization 0.1197172
Broyden mixing:
rms(total) = 0.23673E-02 rms(broyden)= 0.23651E-02
rms(prec ) = 0.29121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
6.8456 3.7886 2.2948 2.2948 1.3846 0.9929 0.9929 0.9296 0.9296 0.9622
0.8689 0.7444 0.6610 0.6062 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.40864394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.95794168
PAW double counting = 7269.84723219 -7249.56075798
entropy T*S EENTRO = 0.00835751
eigenvalues EBANDS = -1032.58044975
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.56304046 eV
energy without entropy = -190.57139798 energy(sigma->0) = -190.56582630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2116886E-01 (-0.3166729E-04)
number of electron 87.0000040 magnetization 0.9847011
augmentation part 3.4985298 magnetization 0.1146225
Broyden mixing:
rms(total) = 0.19499E-02 rms(broyden)= 0.19488E-02
rms(prec ) = 0.23269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
6.9046 3.9410 2.3583 2.3583 1.4268 0.9635 0.9635 0.9111 0.9111 1.0079
1.0079 0.7591 0.7591 0.6451 0.6053 0.6053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.26316943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93319989
PAW double counting = 7270.31204461 -7250.02489218
entropy T*S EENTRO = 0.00832941
eigenvalues EBANDS = -1032.72300145
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58420932 eV
energy without entropy = -190.59253873 energy(sigma->0) = -190.58698579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2298898E-02 (-0.5138112E-05)
number of electron 87.0000040 magnetization 0.9824542
augmentation part 3.4985891 magnetization 0.1123871
Broyden mixing:
rms(total) = 0.11028E-02 rms(broyden)= 0.11025E-02
rms(prec ) = 0.14535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6279
6.9155 4.0622 2.3775 2.3775 1.5127 1.0183 1.0183 1.1681 1.1681 0.9423
0.9423 0.8152 0.8152 0.6896 0.6429 0.6046 0.6046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.21670686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93020965
PAW double counting = 7270.12148149 -7249.83449596
entropy T*S EENTRO = 0.00833235
eigenvalues EBANDS = -1032.76860872
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58650822 eV
energy without entropy = -190.59484057 energy(sigma->0) = -190.58928567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1145663E-02 (-0.5858636E-05)
number of electron 87.0000041 magnetization 0.9811605
augmentation part 3.4986394 magnetization 0.1111205
Broyden mixing:
rms(total) = 0.69745E-03 rms(broyden)= 0.69631E-03
rms(prec ) = 0.97065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
6.9413 4.1470 2.4630 2.4630 1.8421 1.4987 0.9992 0.9992 0.9363 0.9363
1.0269 0.8776 0.8776 0.7370 0.7001 0.6062 0.6062 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.16372204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92802310
PAW double counting = 7269.45075754 -7249.16412526
entropy T*S EENTRO = 0.00833792
eigenvalues EBANDS = -1032.82020495
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58765388 eV
energy without entropy = -190.59599180 energy(sigma->0) = -190.59043319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.2768601E-03 (-0.1393032E-05)
number of electron 87.0000041 magnetization 0.9812005
augmentation part 3.4986333 magnetization 0.1111695
Broyden mixing:
rms(total) = 0.54325E-03 rms(broyden)= 0.54318E-03
rms(prec ) = 0.72701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6188
6.9472 4.2114 2.6695 2.2719 2.2719 1.4600 1.0212 1.0212 0.9687 0.9687
0.9985 0.9985 0.8523 0.8523 0.7072 0.6987 0.6051 0.6051 0.6278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.12213231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92666632
PAW double counting = 7268.98048208 -7248.69391555
entropy T*S EENTRO = 0.00833865
eigenvalues EBANDS = -1032.86064975
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58793074 eV
energy without entropy = -190.59626939 energy(sigma->0) = -190.59071029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1651458E-03 (-0.6372671E-06)
number of electron 87.0000040 magnetization 0.9813302
augmentation part 3.4986295 magnetization 0.1113070
Broyden mixing:
rms(total) = 0.25288E-03 rms(broyden)= 0.25261E-03
rms(prec ) = 0.41341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6132
6.9502 4.2829 2.8869 2.3357 2.3357 1.4445 1.0366 1.0366 1.1486 0.9883
0.9883 0.9621 0.9621 0.9137 0.7712 0.7260 0.6603 0.6059 0.6059 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.09523792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92587794
PAW double counting = 7268.92186332 -7248.63528047
entropy T*S EENTRO = 0.00833883
eigenvalues EBANDS = -1032.88693741
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58809589 eV
energy without entropy = -190.59643472 energy(sigma->0) = -190.59087550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3231382E-03 (-0.3448355E-06)
number of electron 87.0000040 magnetization 0.9816292
augmentation part 3.4986185 magnetization 0.1115909
Broyden mixing:
rms(total) = 0.18632E-03 rms(broyden)= 0.18621E-03
rms(prec ) = 0.27608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6301
6.9525 4.3783 3.1933 2.4255 2.4255 1.5429 1.5429 1.0375 1.0375 1.0162
1.0162 0.9647 0.9647 0.9111 0.8114 0.8114 0.7138 0.6536 0.6082 0.6082
0.6159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.07448755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92492489
PAW double counting = 7268.95838541 -7248.67183058
entropy T*S EENTRO = 0.00833639
eigenvalues EBANDS = -1032.90702741
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58841903 eV
energy without entropy = -190.59675542 energy(sigma->0) = -190.59119782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.2577932E-03 (-0.6937818E-07)
number of electron 87.0000040 magnetization 0.9818138
augmentation part 3.4986093 magnetization 0.1117875
Broyden mixing:
rms(total) = 0.13668E-03 rms(broyden)= 0.13662E-03
rms(prec ) = 0.17815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
6.9536 4.8504 3.8301 2.4758 2.4758 1.8946 1.5476 1.0430 1.0430 1.0283
1.0283 1.0689 0.9602 0.9602 0.8298 0.8298 0.7225 0.7225 0.6464 0.6055
0.6055 0.6199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.06021777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92402389
PAW double counting = 7269.02317329 -7248.73664201
entropy T*S EENTRO = 0.00833673
eigenvalues EBANDS = -1032.92063078
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58867682 eV
energy without entropy = -190.59701355 energy(sigma->0) = -190.59145573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.7318907E-04 ( 0.2660073E-06)
number of electron 87.0000040 magnetization 0.9819024
augmentation part 3.4986148 magnetization 0.1118857
Broyden mixing:
rms(total) = 0.82886E-04 rms(broyden)= 0.82847E-04
rms(prec ) = 0.11430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7101
6.9571 5.7944 4.0595 2.4608 2.4608 2.0958 1.5649 1.0432 1.0432 1.2940
1.0789 1.0789 0.9591 0.9591 0.8878 0.8878 0.8157 0.7366 0.6764 0.6499
0.6056 0.6056 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.05700440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92367876
PAW double counting = 7269.05233680 -7248.76579783
entropy T*S EENTRO = 0.00833754
eigenvalues EBANDS = -1032.92358070
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58875001 eV
energy without entropy = -190.59708755 energy(sigma->0) = -190.59152919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2924233E-04 ( 0.3525384E-06)
number of electron 87.0000040 magnetization 0.9819342
augmentation part 3.4986254 magnetization 0.1119138
Broyden mixing:
rms(total) = 0.35905E-04 rms(broyden)= 0.35833E-04
rms(prec ) = 0.62290E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7341
6.9392 6.6194 4.1417 2.7585 2.2579 2.2579 1.7136 1.4044 1.0406 1.0406
1.1160 1.0206 1.0206 0.9666 0.9666 0.8472 0.8210 0.8210 0.7299 0.6671
0.6433 0.6065 0.6065 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.06002402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92357721
PAW double counting = 7269.07953189 -7248.79299045
entropy T*S EENTRO = 0.00833696
eigenvalues EBANDS = -1032.92049066
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58877925 eV
energy without entropy = -190.59711621 energy(sigma->0) = -190.59155824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.3296887E-04 (-0.2787402E-04)
number of electron 87.0000040 magnetization 0.9819345
augmentation part 3.4985890 magnetization 0.1118765
Broyden mixing:
rms(total) = 0.23139E-03 rms(broyden)= 0.23043E-03
rms(prec ) = 0.23749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6649
6.9390 6.6195 4.1416 2.7588 2.2579 2.2579 1.7133 1.4041 1.0406 1.0406
1.1167 1.0206 1.0206 0.9664 0.9664 0.8454 0.8220 0.8220 0.7302 0.6668
0.6432 0.6064 0.6064 0.6119 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.06483548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92362526
PAW double counting = 7269.09008238 -7248.80355014
entropy T*S EENTRO = 0.00833699
eigenvalues EBANDS = -1032.91575104
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58881222 eV
energy without entropy = -190.59714921 energy(sigma->0) = -190.59159122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1325212E-03 (-0.1322153E-03)
number of electron 87.0000040 magnetization 0.9819340
augmentation part 3.4986659 magnetization 0.1119521
Broyden mixing:
rms(total) = 0.70793E-03 rms(broyden)= 0.70741E-03
rms(prec ) = 0.71129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
6.9392 6.6195 4.1418 2.7598 2.2596 2.2596 1.7157 1.4041 1.0406 1.0406
1.0205 1.0205 1.1176 0.9657 0.9657 0.8396 0.8252 0.8252 0.7304 0.6664
0.6436 0.6064 0.6064 0.6125 0.0047 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.06485548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92362521
PAW double counting = 7269.08967727 -7248.80314478
entropy T*S EENTRO = 0.00833700
eigenvalues EBANDS = -1032.91586378
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58894474 eV
energy without entropy = -190.59728174 energy(sigma->0) = -190.59172374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8607591E+01 (-0.8588264E+01)
number of electron 86.9999275 magnetization 0.9820457
augmentation part 3.4203796 magnetization -0.1464331
Broyden mixing:
rms(total) = 0.14935E+01 rms(broyden)= 0.14927E+01
rms(prec ) = 0.15143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
6.9388 6.6206 4.1415 2.7620 2.2633 2.2633 1.7235 1.3980 1.0406 1.0406
1.1173 1.0205 1.0205 0.9651 0.9651 0.8319 0.8319 0.8273 0.7293 0.6663
0.6431 0.6068 0.6068 0.6123 0.0043 0.0043 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.06497575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92362783
PAW double counting = 7269.09183570 -7248.80530280
entropy T*S EENTRO = -0.01276160
eigenvalues EBANDS = -1041.50223860
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.19653540 eV
energy without entropy = -199.18377380 energy(sigma->0) = -199.19228153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.8756363E+01 (-0.2173298E+02)
number of electron 86.9997646 magnetization 0.9822426
augmentation part 3.4930843 magnetization 0.1063733
Broyden mixing:
rms(total) = 0.47775E-01 rms(broyden)= 0.26919E-01
rms(prec ) = 0.27676E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
6.9392 6.6205 4.1416 2.7624 2.2632 2.2632 1.7229 1.3978 1.0406 1.0406
1.1190 1.0205 1.0205 0.9651 0.9651 0.8298 0.8298 0.8308 0.7291 0.6666
0.6429 0.6067 0.6067 0.6124 0.0006 0.0000 0.0040 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8702.06838120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96929024
PAW double counting = 7269.37483815 -7249.08829880
entropy T*S EENTRO = 0.00828211
eigenvalues EBANDS = -1032.80918303
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.44017270 eV
energy without entropy = -190.44845481 energy(sigma->0) = -190.44293341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1440731E+00 (-0.8013315E-01)
number of electron 87.0000043 magnetization 0.9811642
augmentation part 3.4988246 magnetization 0.1104064
Broyden mixing:
rms(total) = 0.12528E-01 rms(broyden)= 0.94121E-02
rms(prec ) = 0.95102E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
6.9395 6.6231 4.1414 2.7667 2.2643 2.2643 1.7202 1.3984 1.0407 1.0407
1.1206 1.0207 1.0207 0.9653 0.9653 0.8335 0.8279 0.8279 0.7278 0.6673
0.6424 0.6069 0.6069 0.6116 0.0623 0.0623 0.0000 0.0046 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8701.81947363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92229555
PAW double counting = 7271.01610742 -7250.72287577
entropy T*S EENTRO = 0.00835194
eigenvalues EBANDS = -1033.16193107
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.58424575 eV
energy without entropy = -190.59259769 energy(sigma->0) = -190.58702973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.8290736E+01 (-0.8214751E+01)
number of electron 86.9952205 magnetization 0.9812593
augmentation part 3.4701634 magnetization 0.0867241
Broyden mixing:
rms(total) = 0.53147E+01 rms(broyden)= 0.53146E+01
rms(prec ) = 0.53165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
6.9394 6.6234 4.1414 2.7668 2.2642 2.2642 1.7197 1.3983 1.0406 1.0406
1.1205 1.0206 1.0206 0.9654 0.9654 0.8342 0.8275 0.8275 0.7277 0.6673
0.6425 0.6070 0.6070 0.6113 0.0627 0.0627 0.0046 0.0046 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8701.81089257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.91827871
PAW double counting = 7268.79539669 -7248.50388348
entropy T*S EENTRO = 0.00832824
eigenvalues EBANDS = -1041.45548915
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.87498174 eV
energy without entropy = -198.88330999 energy(sigma->0) = -198.87775782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3481166E+05 (-0.3466295E+05)
number of electron 87.4318630 magnetization 0.9849359
augmentation part 1.5925001 magnetization -10.8754736
Broyden mixing:
rms(total) = 0.43567E+02 rms(broyden)= 0.43566E+02
rms(prec ) = 0.43609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
6.9402 6.6255 4.1419 2.7628 2.2640 2.2640 1.7169 1.4052 1.0406 1.0406
1.1160 1.0208 1.0208 0.9652 0.9652 0.8308 0.8308 0.8290 0.7284 0.6694
0.6410 0.6065 0.6065 0.6127 0.0603 0.0603 0.0046 0.0046 0.0003 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8701.80440395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93637225
PAW double counting = 7268.89366817 -7248.60211305
entropy T*S EENTRO = 0.04705857
eigenvalues EBANDS = -35853.17712789
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35010.53326608 eV
energy without entropy = -35010.58032464 energy(sigma->0) = -35010.54895227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4262718E+04 (-0.3047879E+05)
number of electron 87.8597046 magnetization 0.9948020
augmentation part 1.6257136 magnetization -11.3272573
Broyden mixing:
rms(total) = 0.25802E+02 rms(broyden)= 0.25801E+02
rms(prec ) = 0.25862E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
6.9402 6.6257 4.1419 2.7634 2.2647 2.2647 1.7193 1.4048 1.0407 1.0407
1.1149 1.0209 1.0209 0.9652 0.9652 0.8321 0.8321 0.8267 0.7282 0.6694
0.6409 0.6065 0.6065 0.6129 0.0607 0.0607 0.0046 0.0046 0.0004 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8701.77845537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.62872108
PAW double counting = 7273.41380746 -7253.12138347
entropy T*S EENTRO = 0.04460385
eigenvalues EBANDS = -31591.17555238
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30747.81497901 eV
energy without entropy = -30747.85958286 energy(sigma->0) = -30747.82984696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2800269E+06 (-0.2828961E+04)
number of electron 87.3244217 magnetization 0.9974912
augmentation part 0.8953892 magnetization -24.8745076
Broyden mixing:
rms(total) = 0.26537E+02 rms(broyden)= 0.26536E+02
rms(prec ) = 0.26717E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
6.9403 6.6253 4.1420 2.7628 2.2644 2.2644 1.7194 1.4045 1.0407 1.0407
1.1158 1.0209 1.0209 0.9652 0.9652 0.8321 0.8321 0.8260 0.7285 0.6693
0.6409 0.6065 0.6065 0.6130 0.0606 0.0606 0.0046 0.0046 0.0005 0.0005
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8701.76057631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93939880
PAW double counting = 7286.56340791 -7266.26661337
entropy T*S EENTRO = -0.00083425
eigenvalues EBANDS = -311618.38117261
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310774.73311000 eV
energy without entropy = -310774.73227575 energy(sigma->0) = -310774.73283192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1859959E+06 (-0.2206350E+06)
number of electron 86.4581758 magnetization 0.9766998
augmentation part -0.0625906 magnetization -52.7208611
Broyden mixing:
rms(total) = 0.53218E+02 rms(broyden)= 0.53218E+02
rms(prec ) = 0.53439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
6.9406 6.6255 4.1422 2.7587 2.2631 2.2631 1.7226 1.3977 1.0407 1.0407
1.1296 1.0212 1.0212 0.9645 0.9645 0.8385 0.8385 0.8075 0.7313 0.6708
0.6405 0.6061 0.6061 0.6137 0.0630 0.0630 0.0046 0.0046 0.0007 0.0007
0.0004 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8701.69334087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.53368674
PAW double counting = 7286.60283190 -7266.30594628
entropy T*S EENTRO = 0.04456075
eigenvalues EBANDS = -497613.97080479
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496770.61573274 eV
energy without entropy = -496770.66029348 energy(sigma->0) = -496770.63058632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) : 0.3601310E+06 (-0.1139817E+06)
number of electron 86.3686275 magnetization 1.0033897
augmentation part -0.1977241 magnetization -58.1479142
Broyden mixing:
rms(total) = 0.74706E+02 rms(broyden)= 0.74706E+02
rms(prec ) = 0.74912E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
6.9409 6.6273 4.1424 2.7564 2.2632 2.2632 1.7222 1.3932 1.0406 1.0406
1.1341 1.0206 1.0206 0.9641 0.9641 0.8416 0.8416 0.8004 0.7314 0.6702
0.6420 0.6067 0.6067 0.6123 0.0652 0.0652 0.0046 0.0046 0.0009 0.0009
0.0005 0.0005 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8701.74072610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.45587671
PAW double counting = 7278.85002336 -7258.55346503
entropy T*S EENTRO = 0.01624918
eigenvalues EBANDS = -137482.79833292
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136639.59709498 eV
energy without entropy = -136639.61334416 energy(sigma->0) = -136639.60251137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1304574E+07 (-0.1440861E+07)
number of electron 87.1159583 magnetization 1.0277957
augmentation part -0.3837421 magnetization -65.0628588
Broyden mixing:
rms(total) = 0.12060E+03 rms(broyden)= 0.12060E+03
rms(prec ) = 0.12076E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
6.9385 6.6372 4.1418 2.7686 2.2692 2.2692 1.7057 1.4153 1.0406 1.0406
1.1166 1.0214 1.0214 0.9644 0.9644 0.8391 0.8391 0.8115 0.7298 0.6727
0.6414 0.6061 0.6061 0.6140 0.0671 0.0671 0.0046 0.0046 0.0012 0.0010
0.0010 0.0005 0.0005 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8700.96715143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49509630
PAW double counting = 7268.81349837 -7248.51619681
entropy T*S EENTRO = -0.03631756
eigenvalues EBANDS = -1442057.28104354
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1441213.31883484 eV
energy without entropy = -1441213.28251728 energy(sigma->0) = -1441213.30672898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.6063073E+06 (-0.8370211E+06)
number of electron 87.0196955 magnetization 0.9905719
augmentation part -1.0382407 magnetization -61.5656486
Broyden mixing:
rms(total) = 0.20752E+03 rms(broyden)= 0.20752E+03
rms(prec ) = 0.20762E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
6.9386 6.6370 4.1419 2.7682 2.2687 2.2687 1.7069 1.4138 1.0406 1.0406
1.1182 1.0214 1.0214 0.9644 0.9644 0.8398 0.8398 0.8097 0.7299 0.6724
0.6418 0.6061 0.6061 0.6140 0.0678 0.0678 0.0046 0.0046 0.0011 0.0010
0.0010 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.74503801
-Hartree energ DENC = -8700.47146650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90722258
PAW double counting = 7264.87599346 -7244.57683958
entropy T*S EENTRO = 0.00580351
eigenvalues EBANDS = -835750.97705999
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -834906.06306670 eV
energy without entropy = -834906.06887020 energy(sigma->0) = -834906.06500120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
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| E R R R R O O R R |
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| Error EDDDAV: Call to ZHEGV failed. Returncode = 11 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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