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 12:12:30
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 0.766 0.415 0.591- 2 1.03 3 1.05
2 0.786 0.437 0.651- 1 1.03
3 0.807 0.422 0.548- 1 1.05
4 0.146 0.519 0.365- 25 1.10
5 0.200 0.614 0.371- 25 1.10
6 0.217 0.527 0.293- 25 1.10
7 0.105 0.553 0.657- 26 1.10
8 0.146 0.642 0.599- 26 1.10
9 0.101 0.558 0.538- 26 1.10
10 0.415 0.435 0.294- 27 1.10
11 0.413 0.344 0.372- 27 1.10
12 0.341 0.414 0.357- 27 1.10
13 0.524 0.274 0.574- 28 1.13
14 0.528 0.350 0.480- 28 1.11
15 0.549 0.387 0.590- 28 1.08
16 0.242 0.693 0.505- 29 1.10
17 0.299 0.669 0.593- 29 1.10
18 0.325 0.659 0.480- 29 1.10
19 0.436 0.620 0.559- 30 1.10
20 0.445 0.557 0.659- 30 1.10
21 0.508 0.552 0.576- 30 1.10
22 0.319 0.449 0.641- 24 1.10
23 0.303 0.380 0.548- 24 1.10
24 0.320 0.448 0.568- 22 1.10 23 1.10 32 1.86 31 1.88
25 0.198 0.541 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.133 0.570 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.396 0.413 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.515 0.345 0.552- 15 1.08 14 1.11 13 1.13 36 1.42
29 0.283 0.648 0.526- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.454 0.557 0.587- 19 1.10 20 1.10 21 1.10 31 1.87
31 0.410 0.460 0.534- 35 1.66 36 1.67 30 1.87 24 1.88
32 0.257 0.528 0.527- 34 1.66 33 1.67 24 1.86 29 1.88
33 0.239 0.495 0.423- 25 1.42 32 1.67
34 0.192 0.516 0.594- 26 1.42 32 1.66
35 0.420 0.474 0.425- 27 1.43 31 1.66
36 0.447 0.365 0.568- 28 1.42 31 1.67
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)
0.765950420 0.415111710 0.591348960
0.785683140 0.436655330 0.650730070
0.806591610 0.421912600 0.547559320
0.145947170 0.518861100 0.365063980
0.199682430 0.614353490 0.370612370
0.216833550 0.527176930 0.293002950
0.104829180 0.553414340 0.657102100
0.145818450 0.641844340 0.599178130
0.101125520 0.558033330 0.538262410
0.415156470 0.435106070 0.294131970
0.413193450 0.344482820 0.371579060
0.340724940 0.413693990 0.357050430
0.523803460 0.274450620 0.573943380
0.528052530 0.349560540 0.479898050
0.548742810 0.387062040 0.589585710
0.242350210 0.693375330 0.504830930
0.298843020 0.669288800 0.592556440
0.324989270 0.658504520 0.479651100
0.436253540 0.620444530 0.558719400
0.444930970 0.557381990 0.659060590
0.507934950 0.552299480 0.575508330
0.318930710 0.448749920 0.641286500
0.303485070 0.380490620 0.548062980
0.320477230 0.447668210 0.567835960
0.198347250 0.541444550 0.360662830
0.133446190 0.570133260 0.596700280
0.395784120 0.413195520 0.359181060
0.515196000 0.345254520 0.551998380
0.282847650 0.648168550 0.525608700
0.453684300 0.556959390 0.586678910
0.410484850 0.459879920 0.534461030
0.256773530 0.527886700 0.526528410
0.239002420 0.494978030 0.423188800
0.191657620 0.515609880 0.594494710
0.419985130 0.473733280 0.425361960
0.446716860 0.365160660 0.568483420
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)
0.76595042 0.41511171 0.59134896
0.78568314 0.43665533 0.65073007
0.80659161 0.42191260 0.54755932
0.14594717 0.51886110 0.36506398
0.19968243 0.61435349 0.37061237
0.21683355 0.52717693 0.29300295
0.10482918 0.55341434 0.65710210
0.14581845 0.64184434 0.59917813
0.10112552 0.55803333 0.53826241
0.41515647 0.43510607 0.29413197
0.41319345 0.34448282 0.37157906
0.34072494 0.41369399 0.35705043
0.52380346 0.27445062 0.57394338
0.52805253 0.34956054 0.47989805
0.54874281 0.38706204 0.58958571
0.24235021 0.69337533 0.50483093
0.29884302 0.66928880 0.59255644
0.32498927 0.65850452 0.47965110
0.43625354 0.62044453 0.55871940
0.44493097 0.55738199 0.65906059
0.50793495 0.55229948 0.57550833
0.31893071 0.44874992 0.64128650
0.30348507 0.38049062 0.54806298
0.32047723 0.44766821 0.56783596
0.19834725 0.54144455 0.36066283
0.13344619 0.57013326 0.59670028
0.39578412 0.41319552 0.35918106
0.51519600 0.34525452 0.55199838
0.28284765 0.64816855 0.52560870
0.45368430 0.55695939 0.58667891
0.41048485 0.45987992 0.53446103
0.25677353 0.52788670 0.52652841
0.23900242 0.49497803 0.42318880
0.19165762 0.51560988 0.59449471
0.41998513 0.47373328 0.42536196
0.44671686 0.36516066 0.56848342
position of ions in cartesian coordinates (Angst):
15.31900840 6.22667565 8.87023440
15.71366280 6.54982995 9.76095105
16.13183220 6.32868900 8.21338980
2.91894340 7.78291650 5.47595970
3.99364860 9.21530235 5.55918555
4.33667100 7.90765395 4.39504425
2.09658360 8.30121510 9.85653150
2.91636900 9.62766510 8.98767195
2.02251040 8.37049995 8.07393615
8.30312940 6.52659105 4.41197955
8.26386900 5.16724230 5.57368590
6.81449880 6.20540985 5.35575645
10.47606920 4.11675930 8.60915070
10.56105060 5.24340810 7.19847075
10.97485620 5.80593060 8.84378565
4.84700420 10.40062995 7.57246395
5.97686040 10.03933200 8.88834660
6.49978540 9.87756780 7.19476650
8.72507080 9.30666795 8.38079100
8.89861940 8.36072985 9.88590885
10.15869900 8.28449220 8.63262495
6.37861420 6.73124880 9.61929750
6.06970140 5.70735930 8.22094470
6.40954460 6.71502315 8.51753940
3.96694500 8.12166825 5.40994245
2.66892380 8.55199890 8.95050420
7.91568240 6.19793280 5.38771590
10.30392000 5.17881780 8.27997570
5.65695300 9.72252825 7.88413050
9.07368600 8.35439085 8.80018365
8.20969700 6.89819880 8.01691545
5.13547060 7.91830050 7.89792615
4.78004840 7.42467045 6.34783200
3.83315240 7.73414820 8.91742065
8.39970260 7.10599920 6.38042940
8.93433720 5.47740990 8.52725130
--------------------------------------------------------------------------------------------------------
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 541228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4072. 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 2534
Maximum index for augmentation-charges 2263 (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) : 0.6230341E+03 (-0.2138594E+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 = 5587.55528072
-Hartree energ DENC = -8152.86998604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02625373
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01645029
eigenvalues EBANDS = -608.81964907
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 623.03405166 eV
energy without entropy = 623.05050195 energy(sigma->0) = 623.03953509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5459444E+03 (-0.4939453E+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 = 5587.55528072
-Hartree energ DENC = -8152.86998604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02625373
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02432487
eigenvalues EBANDS = -1154.80481029
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.08966560 eV
energy without entropy = 77.06534073 energy(sigma->0) = 77.08155731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2253827E+03 (-0.2238958E+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 = 5587.55528072
-Hartree energ DENC = -8152.86998604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02625373
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02571825
eigenvalues EBANDS = -1380.18888328
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.29301401 eV
energy without entropy = -148.31873226 energy(sigma->0) = -148.30158676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2096917E+02 (-0.2086493E+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 = 5587.55528072
-Hartree energ DENC = -8152.86998604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02625373
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01359175
eigenvalues EBANDS = -1401.14592875
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.26218598 eV
energy without entropy = -169.27577774 energy(sigma->0) = -169.26671657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4475920E+00 (-0.4465210E+00)
number of electron 86.9999929 magnetization 30.9695109
augmentation part 4.2635758 magnetization 30.1115388
Broyden mixing:
rms(total) = 0.41820E+01 rms(broyden)= 0.41793E+01
rms(prec ) = 0.43548E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8152.86998604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02625373
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01363901
eigenvalues EBANDS = -1401.59356805
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.70977802 eV
energy without entropy = -169.72341703 energy(sigma->0) = -169.71432436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.9879225E+02 (-0.2413357E+02)
number of electron 86.9999928 magnetization 26.4599225
augmentation part 3.8611869 magnetization 25.1549870
Broyden mixing:
rms(total) = 0.20285E+01 rms(broyden)= 0.20275E+01
rms(prec ) = 0.21125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8355.57447104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.78962593
PAW double counting = 4233.12743609 -4212.65121624
entropy T*S EENTRO = 0.01715091
eigenvalues EBANDS = -1194.60957161
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.91752342 eV
energy without entropy = -70.93467433 energy(sigma->0) = -70.92324039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5023868E+02 (-0.4045094E+01)
number of electron 86.9999929 magnetization 22.4631829
augmentation part 3.5845029 magnetization 21.2297974
Broyden mixing:
rms(total) = 0.12850E+01 rms(broyden)= 0.12847E+01
rms(prec ) = 0.13235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
1.0459 0.7832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8460.32937639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.87256645
PAW double counting = 5737.67349863 -5717.93481577
entropy T*S EENTRO = 0.01708985
eigenvalues EBANDS = -1103.43868746
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.15620216 eV
energy without entropy = -121.17329201 energy(sigma->0) = -121.16189878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1505184E+02 (-0.6401780E+00)
number of electron 86.9999930 magnetization 16.8817597
augmentation part 3.5714558 magnetization 15.7225534
Broyden mixing:
rms(total) = 0.82288E+00 rms(broyden)= 0.82281E+00
rms(prec ) = 0.84666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
1.7262 1.1147 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8499.97310164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.93218200
PAW double counting = 6641.45825857 -6621.59546439
entropy T*S EENTRO = 0.01983024
eigenvalues EBANDS = -1070.03326908
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.20804176 eV
energy without entropy = -136.22787200 energy(sigma->0) = -136.21465184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2901279E+02 (-0.1259512E+01)
number of electron 86.9999930 magnetization 13.7564177
augmentation part 3.5847721 magnetization 12.6474251
Broyden mixing:
rms(total) = 0.40670E+00 rms(broyden)= 0.40653E+00
rms(prec ) = 0.41681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.2053 1.3179 0.7642 0.6783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8537.30353732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.45642359
PAW double counting = 7468.40394492 -7448.37486444
entropy T*S EENTRO = 0.02995314
eigenvalues EBANDS = -1041.41627888
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.22083647 eV
energy without entropy = -165.25078961 energy(sigma->0) = -165.23082085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1155130E+02 (-0.5575520E+00)
number of electron 86.9999930 magnetization 10.3276344
augmentation part 3.5572442 magnetization 9.2459202
Broyden mixing:
rms(total) = 0.31027E+00 rms(broyden)= 0.31015E+00
rms(prec ) = 0.31915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
1.9042 1.9042 0.8374 0.8374 0.6209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8551.49799541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.86400754
PAW double counting = 7618.58542051 -7598.50861745
entropy T*S EENTRO = 0.03394375
eigenvalues EBANDS = -1031.23241786
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.77213639 eV
energy without entropy = -176.80608014 energy(sigma->0) = -176.78345097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7020261E+01 (-0.3401501E+00)
number of electron 86.9999931 magnetization 6.4801566
augmentation part 3.5347009 magnetization 5.4451862
Broyden mixing:
rms(total) = 0.21275E+00 rms(broyden)= 0.21267E+00
rms(prec ) = 0.21792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
2.5404 2.5404 1.1251 0.8805 0.6852 0.5955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8553.30796502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.44780847
PAW double counting = 7523.03518734 -7502.88254206
entropy T*S EENTRO = 0.03194801
eigenvalues EBANDS = -1031.10035637
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.79239710 eV
energy without entropy = -183.82434512 energy(sigma->0) = -183.80304644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4445926E+01 (-0.2286335E+00)
number of electron 86.9999932 magnetization 5.0017398
augmentation part 3.5262159 magnetization 4.0117351
Broyden mixing:
rms(total) = 0.13708E+00 rms(broyden)= 0.13693E+00
rms(prec ) = 0.14255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
3.1851 2.4177 1.2672 0.8788 0.8788 0.6290 0.7379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.94567266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.76989657
PAW double counting = 7441.21287821 -7420.97555520
entropy T*S EENTRO = 0.02903460
eigenvalues EBANDS = -1030.31242736
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.23832331 eV
energy without entropy = -188.26735791 energy(sigma->0) = -188.24800151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1139338E+01 (-0.2752313E-01)
number of electron 86.9999931 magnetization 3.3520423
augmentation part 3.5259644 magnetization 2.3807084
Broyden mixing:
rms(total) = 0.88930E-01 rms(broyden)= 0.88892E-01
rms(prec ) = 0.92339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
4.1944 2.2915 1.3585 0.8545 0.8545 0.6190 0.8165 0.7462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8556.31354987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.78583522
PAW double counting = 7415.35008168 -7395.11311277
entropy T*S EENTRO = 0.03558669
eigenvalues EBANDS = -1029.10602459
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.37766111 eV
energy without entropy = -189.41324779 energy(sigma->0) = -189.38952333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1006834E+01 (-0.1955780E-01)
number of electron 86.9999931 magnetization 2.7456531
augmentation part 3.5292359 magnetization 1.8010097
Broyden mixing:
rms(total) = 0.64990E-01 rms(broyden)= 0.64905E-01
rms(prec ) = 0.68998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
4.6440 2.1049 1.7231 0.8362 0.8362 0.9104 0.9104 0.6189 0.6647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8556.13234950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.73331890
PAW double counting = 7374.07406951 -7353.83270736
entropy T*S EENTRO = 0.03579967
eigenvalues EBANDS = -1029.24614909
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.38449533 eV
energy without entropy = -190.42029500 energy(sigma->0) = -190.39642856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3557873E+00 (-0.5242445E-02)
number of electron 86.9999931 magnetization 1.9676716
augmentation part 3.5285408 magnetization 1.0396582
Broyden mixing:
rms(total) = 0.44366E-01 rms(broyden)= 0.44266E-01
rms(prec ) = 0.47219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
5.3683 2.0034 2.0034 1.1217 0.9336 0.9336 0.7249 0.7249 0.6220 0.6722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8556.68677746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.40920755
PAW double counting = 7371.43931061 -7351.21029352
entropy T*S EENTRO = 0.03643943
eigenvalues EBANDS = -1028.71169176
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.74028262 eV
energy without entropy = -190.77672205 energy(sigma->0) = -190.75242909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5458325E+00 (-0.3475346E-02)
number of electron 86.9999931 magnetization 1.4069684
augmentation part 3.5264944 magnetization 0.4914895
Broyden mixing:
rms(total) = 0.27623E-01 rms(broyden)= 0.27610E-01
rms(prec ) = 0.29315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
5.9012 2.3642 2.3642 1.2920 1.0628 0.7384 0.7384 0.8713 0.7635 0.6258
0.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8556.32159314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.81430846
PAW double counting = 7355.03778552 -7334.81296970
entropy T*S EENTRO = 0.03669478
eigenvalues EBANDS = -1029.02386360
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.28611515 eV
energy without entropy = -191.32280993 energy(sigma->0) = -191.29834674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4294389E+00 (-0.1694897E-02)
number of electron 86.9999931 magnetization 1.1897752
augmentation part 3.5237803 magnetization 0.2884343
Broyden mixing:
rms(total) = 0.16139E-01 rms(broyden)= 0.16095E-01
rms(prec ) = 0.17651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5952
6.3417 2.5505 2.5505 1.3799 1.0152 1.0152 0.9001 0.6872 0.6872 0.7559
0.6296 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8556.24006065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.39601159
PAW double counting = 7362.90639792 -7342.68720432
entropy T*S EENTRO = 0.03665046
eigenvalues EBANDS = -1029.11087161
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.71555408 eV
energy without entropy = -191.75220454 energy(sigma->0) = -191.72777090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1910672E+00 (-0.4378432E-03)
number of electron 86.9999931 magnetization 1.0660448
augmentation part 3.5252390 magnetization 0.1722041
Broyden mixing:
rms(total) = 0.88748E-02 rms(broyden)= 0.88416E-02
rms(prec ) = 0.97488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6223
6.6857 3.0462 2.3446 1.3849 1.2896 1.2896 0.6954 0.6954 0.8369 0.8369
0.7066 0.6208 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8555.68814665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.17725051
PAW double counting = 7364.07316345 -7343.85012359
entropy T*S EENTRO = 0.03684751
eigenvalues EBANDS = -1029.63913504
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90662128 eV
energy without entropy = -191.94346878 energy(sigma->0) = -191.91890378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1222731E+00 (-0.2190777E-03)
number of electron 86.9999931 magnetization 1.0210002
augmentation part 3.5263039 magnetization 0.1299317
Broyden mixing:
rms(total) = 0.58120E-02 rms(broyden)= 0.58049E-02
rms(prec ) = 0.65448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
6.8603 3.4863 2.1154 2.1154 1.4011 0.9862 0.9862 0.6761 0.6761 0.8261
0.8261 0.6195 0.6538 0.6538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8555.17373426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.03302032
PAW double counting = 7367.15959123 -7346.93225136
entropy T*S EENTRO = 0.03683845
eigenvalues EBANDS = -1030.13588127
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02889436 eV
energy without entropy = -192.06573281 energy(sigma->0) = -192.04117385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6381682E-01 (-0.7793539E-04)
number of electron 86.9999931 magnetization 1.0062336
augmentation part 3.5257245 magnetization 0.1154664
Broyden mixing:
rms(total) = 0.27853E-02 rms(broyden)= 0.27829E-02
rms(prec ) = 0.33985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
6.9705 3.7468 2.2436 2.2436 1.4585 1.0719 1.0719 0.9133 0.9133 0.6873
0.6873 0.7092 0.7092 0.6189 0.6287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8555.05946680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97147598
PAW double counting = 7371.59918690 -7351.37129924
entropy T*S EENTRO = 0.03682213
eigenvalues EBANDS = -1030.25295269
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.09271119 eV
energy without entropy = -192.12953332 energy(sigma->0) = -192.10498523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1198506E-01 (-0.3456213E-04)
number of electron 86.9999931 magnetization 1.0011935
augmentation part 3.5249547 magnetization 0.1102281
Broyden mixing:
rms(total) = 0.15927E-02 rms(broyden)= 0.15881E-02
rms(prec ) = 0.20545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
7.0241 3.8838 2.3700 2.3700 1.3535 1.0164 1.0164 1.0791 0.6870 0.6870
0.8771 0.8771 0.7914 0.6615 0.6237 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8555.00849219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96194278
PAW double counting = 7372.72352641 -7352.49636267
entropy T*S EENTRO = 0.03682049
eigenvalues EBANDS = -1030.30565359
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.10469624 eV
energy without entropy = -192.14151674 energy(sigma->0) = -192.11696974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2338562E-02 (-0.7206427E-05)
number of electron 86.9999931 magnetization 0.9997576
augmentation part 3.5250640 magnetization 0.1085080
Broyden mixing:
rms(total) = 0.10374E-02 rms(broyden)= 0.10350E-02
rms(prec ) = 0.14279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
7.0428 3.9862 2.4215 2.4215 1.4626 1.4626 1.0232 1.0232 1.0161 0.6874
0.6874 0.8275 0.8275 0.7411 0.6712 0.6189 0.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.90290288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95541864
PAW double counting = 7371.82849777 -7351.60101268
entropy T*S EENTRO = 0.03682131
eigenvalues EBANDS = -1030.40737950
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.10703481 eV
energy without entropy = -192.14385612 energy(sigma->0) = -192.11930858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7895707E-03 (-0.4831993E-05)
number of electron 86.9999931 magnetization 0.9991044
augmentation part 3.5252396 magnetization 0.1077767
Broyden mixing:
rms(total) = 0.54059E-03 rms(broyden)= 0.53960E-03
rms(prec ) = 0.87731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
7.0620 4.1135 2.4661 2.4661 1.7535 1.5071 1.0342 1.0342 1.0963 0.6873
0.6873 0.8440 0.8440 0.8320 0.7129 0.6618 0.6208 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.83339431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95276213
PAW double counting = 7371.15998015 -7350.93269860
entropy T*S EENTRO = 0.03683202
eigenvalues EBANDS = -1030.47482830
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.10782438 eV
energy without entropy = -192.14465639 energy(sigma->0) = -192.12010172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2934808E-03 (-0.1887268E-05)
number of electron 86.9999931 magnetization 0.9990751
augmentation part 3.5252563 magnetization 0.1077843
Broyden mixing:
rms(total) = 0.38696E-03 rms(broyden)= 0.38681E-03
rms(prec ) = 0.62870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
7.0722 4.2033 2.4995 2.4995 2.0551 1.5194 1.0334 1.0334 1.1751 0.6868
0.6868 1.0004 0.8957 0.8957 0.7204 0.7204 0.6547 0.6174 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.79706884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95167167
PAW double counting = 7370.76451906 -7350.53752795
entropy T*S EENTRO = 0.03683785
eigenvalues EBANDS = -1030.51007219
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.10811786 eV
energy without entropy = -192.14495571 energy(sigma->0) = -192.12039714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2963373E-03 (-0.1207948E-05)
number of electron 86.9999931 magnetization 0.9996951
augmentation part 3.5252396 magnetization 0.1084533
Broyden mixing:
rms(total) = 0.26760E-03 rms(broyden)= 0.26709E-03
rms(prec ) = 0.42835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
7.0728 4.2948 2.8946 2.3292 2.3292 1.3981 1.0439 1.0439 1.1960 1.1960
1.0620 0.6871 0.6871 0.8435 0.8435 0.7573 0.6848 0.6224 0.6224 0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.77051234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95065791
PAW double counting = 7370.59262621 -7350.36576978
entropy T*S EENTRO = 0.03683611
eigenvalues EBANDS = -1030.53577484
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.10841419 eV
energy without entropy = -192.14525031 energy(sigma->0) = -192.12069290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3738882E-03 (-0.1004787E-05)
number of electron 86.9999931 magnetization 0.9999076
augmentation part 3.5252118 magnetization 0.1087569
Broyden mixing:
rms(total) = 0.17528E-03 rms(broyden)= 0.17509E-03
rms(prec ) = 0.27099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
7.0786 4.4912 3.3729 2.4523 2.4523 1.6036 1.6036 1.0318 1.0318 1.0762
1.0762 0.6870 0.6870 0.8447 0.8447 0.8608 0.7489 0.6726 0.6250 0.6250
0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.75575881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94995247
PAW double counting = 7370.69696190 -7350.47012932
entropy T*S EENTRO = 0.03683147
eigenvalues EBANDS = -1030.55016832
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.10878808 eV
energy without entropy = -192.14561955 energy(sigma->0) = -192.12106524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2467866E-03 (-0.3872409E-06)
number of electron 86.9999931 magnetization 0.9999821
augmentation part 3.5252126 magnetization 0.1089474
Broyden mixing:
rms(total) = 0.12100E-03 rms(broyden)= 0.12078E-03
rms(prec ) = 0.17433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6733
7.0851 4.9370 3.8713 2.5012 2.5012 1.7254 1.7254 1.0509 1.0509 1.0866
1.0866 1.0348 0.6871 0.6871 0.8659 0.8659 0.7958 0.7154 0.6754 0.6284
0.6173 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.74519141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94905548
PAW double counting = 7370.73958217 -7350.51270849
entropy T*S EENTRO = 0.03683317
eigenvalues EBANDS = -1030.56012832
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.10903487 eV
energy without entropy = -192.14586804 energy(sigma->0) = -192.12131259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9120097E-04 (-0.1888348E-06)
number of electron 86.9999932 magnetization 1.0001319
augmentation part 3.5252291 magnetization 0.1091560
Broyden mixing:
rms(total) = 0.70316E-04 rms(broyden)= 0.70061E-04
rms(prec ) = 0.10636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
7.0928 5.8515 4.0873 2.5109 2.5109 1.8401 1.8401 1.0443 1.0443 1.1900
1.1900 0.6871 0.6871 1.0182 0.8744 0.8744 0.8711 0.7521 0.7332 0.6514
0.6246 0.6246 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.74207455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94843770
PAW double counting = 7370.73177229 -7350.50486247
entropy T*S EENTRO = 0.03683746
eigenvalues EBANDS = -1030.56275903
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.10912607 eV
energy without entropy = -192.14596353 energy(sigma->0) = -192.12140522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1902133E-02 (-0.1888019E-02)
number of electron 86.9999931 magnetization 1.0001323
augmentation part 3.5251100 magnetization 0.1092890
Broyden mixing:
rms(total) = 0.26948E-02 rms(broyden)= 0.26933E-02
rms(prec ) = 0.27030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6338
7.0928 5.8516 4.0873 2.5108 2.5108 1.8399 1.8399 1.0443 1.0443 1.1900
1.1900 0.6871 0.6871 1.0180 0.8744 0.8744 0.8713 0.7522 0.7333 0.6514
0.6246 0.6246 0.6102 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.74713341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94846157
PAW double counting = 7370.77934423 -7350.55244494
entropy T*S EENTRO = 0.03683788
eigenvalues EBANDS = -1030.55961607
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.11102820 eV
energy without entropy = -192.14786608 energy(sigma->0) = -192.12330750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1433423E-03 (-0.1698773E-03)
number of electron 86.9999931 magnetization 1.0001333
augmentation part 3.5252471 magnetization 0.1091559
Broyden mixing:
rms(total) = 0.14118E-02 rms(broyden)= 0.14091E-02
rms(prec ) = 0.14175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5685
7.0930 5.8688 4.0886 2.5047 2.5047 1.8340 1.8340 1.1906 1.1906 1.0448
1.0448 0.6871 0.6871 0.9771 0.9205 0.8729 0.8729 0.7418 0.7418 0.6498
0.6240 0.6240 0.6088 0.0053 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.74715020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94846367
PAW double counting = 7370.78085680 -7350.55395743
entropy T*S EENTRO = 0.03683784
eigenvalues EBANDS = -1030.55974476
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.11117155 eV
energy without entropy = -192.14800939 energy(sigma->0) = -192.12345083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1010785E+07 (-0.1010825E+07)
number of electron 87.0167618 magnetization 0.9977307
augmentation part 2.3851257 magnetization 5.8062290
Broyden mixing:
rms(total) = 0.21557E+02 rms(broyden)= 0.21554E+02
rms(prec ) = 0.21607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
7.0928 5.8721 4.0898 2.5026 2.5026 1.8314 1.8314 1.0449 1.0449 1.1886
1.1886 0.6871 0.6871 0.9515 0.9515 0.8721 0.8721 0.7427 0.7427 0.6497
0.6235 0.6235 0.6088 0.0029 0.0000 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.74710063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94846153
PAW double counting = 7370.77494139 -7350.54804334
entropy T*S EENTRO = -0.07178663
eigenvalues EBANDS = -1011815.55130909
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1010977.21131423 eV
energy without entropy = -1010977.13952761 energy(sigma->0) = -1010977.18738536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.9989360E+06 (-0.1238226E+05)
number of electron 87.1519364 magnetization 0.9968310
augmentation part 2.0339370 magnetization 7.6216189
Broyden mixing:
rms(total) = 0.33138E+02 rms(broyden)= 0.33137E+02
rms(prec ) = 0.33177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
7.0928 5.8721 4.0898 2.5026 2.5026 1.8314 1.8314 1.0449 1.0449 1.1886
1.1886 0.6871 0.6871 0.9514 0.9514 0.8721 0.8721 0.7428 0.7428 0.6497
0.6235 0.6235 0.6089 0.0030 0.0011 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.73014236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.13998971
PAW double counting = 7376.10429550 -7355.87665679
entropy T*S EENTRO = -0.05044789
eigenvalues EBANDS = -12880.76909007
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12041.19852936 eV
energy without entropy = -12041.14808147 energy(sigma->0) = -12041.18171340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.8046520E+04 (-0.3357366E+04)
number of electron 89.2822808 magnetization 0.9739646
augmentation part 1.9182548 magnetization 12.5166321
Broyden mixing:
rms(total) = 0.20613E+02 rms(broyden)= 0.20613E+02
rms(prec ) = 0.20678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
7.0928 5.8724 4.0897 2.5025 2.5025 1.8312 1.8312 1.0449 1.0449 1.1891
1.1891 0.6871 0.6871 0.9511 0.9511 0.8723 0.8723 0.7427 0.7427 0.6495
0.6235 0.6235 0.6088 0.0029 0.0011 0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.72041860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47145441
PAW double counting = 7376.96351548 -7356.73536476
entropy T*S EENTRO = 0.03447391
eigenvalues EBANDS = -4833.67620962
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3994.67902666 eV
energy without entropy = -3994.71350056 energy(sigma->0) = -3994.69051796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1778961E+06 (-0.9573014E+03)
number of electron 87.6261392 magnetization 0.9674446
augmentation part 0.8276211 magnetization 32.1364269
Broyden mixing:
rms(total) = 0.33790E+02 rms(broyden)= 0.33790E+02
rms(prec ) = 0.33940E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
7.0923 5.8748 4.0908 2.5021 2.5021 1.8334 1.8334 1.0450 1.0450 1.1867
1.1867 0.6871 0.6871 0.8761 0.8761 0.9898 0.9097 0.7427 0.7427 0.6490
0.6242 0.6242 0.6082 0.0033 0.0021 0.0008 0.0013 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.76538559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.56018596
PAW double counting = 7384.85239989 -7364.61658188
entropy T*S EENTRO = -0.00635422
eigenvalues EBANDS = -182730.81220820
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181890.80442151 eV
energy without entropy = -181890.79806729 energy(sigma->0) = -181890.80230343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5773910E+06 (-0.4842412E+06)
number of electron 87.4574805 magnetization 0.9843564
augmentation part 0.1652398 magnetization 47.2713031
Broyden mixing:
rms(total) = 0.48082E+02 rms(broyden)= 0.48082E+02
rms(prec ) = 0.48288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
7.0922 5.8745 4.0908 2.5021 2.5021 1.8335 1.8335 1.0450 1.0450 1.1868
1.1868 0.6871 0.6871 0.9914 0.8764 0.8764 0.9075 0.7430 0.7430 0.6490
0.6243 0.6243 0.6082 0.0032 0.0021 0.0013 0.0008 0.0000 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.67839324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.71445740
PAW double counting = 7382.47998717 -7362.24446698
entropy T*S EENTRO = -0.00689524
eigenvalues EBANDS = -760121.02465288
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759281.77644125 eV
energy without entropy = -759281.76954601 energy(sigma->0) = -759281.77414284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5042690E+05 (-0.7781944E+06)
number of electron 86.8897438 magnetization 1.0171111
augmentation part -0.1594828 magnetization 55.1584355
Broyden mixing:
rms(total) = 0.10037E+03 rms(broyden)= 0.10037E+03
rms(prec ) = 0.10050E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
7.0929 5.8789 4.0908 2.5005 2.5005 1.8343 1.8343 1.0449 1.0449 1.1876
1.1876 0.6871 0.6871 0.9826 0.9192 0.8748 0.8748 0.7429 0.7429 0.6495
0.6238 0.6238 0.6085 0.0013 0.0013 0.0014 0.0014 0.0009 0.0008 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8554.82900094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.79315082
PAW double counting = 7376.39085064 -7356.15608506
entropy T*S EENTRO = -0.03019636
eigenvalues EBANDS = -810547.82778343
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -809708.67554179 eV
energy without entropy = -809708.64534544 energy(sigma->0) = -809708.66547634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4295167E+06 (-0.3114628E+06)
number of electron 87.6642560 magnetization 0.9931896
augmentation part -0.1263112 magnetization 52.1839983
Broyden mixing:
rms(total) = 0.12392E+03 rms(broyden)= 0.12392E+03
rms(prec ) = 0.12402E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
7.0925 5.8845 4.0901 2.5008 2.5008 1.8311 1.8311 1.0448 1.0448 1.1907
1.1907 0.6871 0.6871 0.9488 0.9488 0.8749 0.8749 0.7448 0.7419 0.6500
0.6236 0.6236 0.6086 0.0024 0.0024 0.0024 0.0014 0.0008 0.0008 0.0008
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8556.63499549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.77964502
PAW double counting = 7388.38041916 -7368.14882622
entropy T*S EENTRO = -0.03143434
eigenvalues EBANDS = -381029.27194009
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380191.94360943 eV
energy without entropy = -380191.91217509 energy(sigma->0) = -380191.93313132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4600524E+06 (-0.8074709E+06)
number of electron 87.3830400 magnetization 0.9916455
augmentation part -0.3581605 magnetization 59.3953240
Broyden mixing:
rms(total) = 0.16112E+03 rms(broyden)= 0.16112E+03
rms(prec ) = 0.16122E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
7.0925 5.8841 4.0903 2.5010 2.5010 1.8314 1.8314 1.0447 1.0447 1.1909
1.1909 0.6871 0.6871 0.9490 0.9490 0.8742 0.8742 0.7478 0.7388 0.6500
0.6233 0.6233 0.6092 0.0025 0.0022 0.0022 0.0008 0.0008 0.0008 0.0012
0.0008 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8555.65550714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.16493090
PAW double counting = 7391.34154714 -7371.10286023
entropy T*S EENTRO = 0.01755883
eigenvalues EBANDS = -841083.06435247
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840244.31516043 eV
energy without entropy = -840244.33271926 energy(sigma->0) = -840244.32101338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1932835E+06 (-0.6402802E+06)
number of electron 87.7201739 magnetization 0.9846659
augmentation part -0.3024059 magnetization 65.4878944
Broyden mixing:
rms(total) = 0.19698E+03 rms(broyden)= 0.19698E+03
rms(prec ) = 0.19707E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
7.0924 5.8849 4.0912 2.5028 2.5028 1.8313 1.8313 1.0445 1.0445 1.1920
1.1920 0.6871 0.6871 0.9484 0.9484 0.8743 0.8743 0.7428 0.7428 0.6497
0.6236 0.6236 0.6090 0.0027 0.0022 0.0022 0.0012 0.0012 0.0008 0.0008
0.0008 0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8555.66540791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.09790166
PAW double counting = 7390.13595456 -7369.89781986
entropy T*S EENTRO = 0.00081873
eigenvalues EBANDS = -647799.45900577
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646960.80403606 eV
energy without entropy = -646960.80485479 energy(sigma->0) = -646960.80430897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1191445E+07 (-0.1842022E+07)
number of electron 87.0708473 magnetization 1.0101024
augmentation part -12.8784737 magnetization 81.5937999
Broyden mixing:
rms(total) = 0.46751E+03 rms(broyden)= 0.46751E+03
rms(prec ) = 0.46757E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
7.0926 5.8877 4.0908 2.5007 2.5007 1.8310 1.8310 1.0444 1.0444 1.1930
1.1930 0.6871 0.6871 0.9498 0.9498 0.8730 0.8730 0.7444 0.7444 0.6491
0.6237 0.6237 0.6098 0.0025 0.0022 0.0022 0.0014 0.0010 0.0008 0.0008
0.0008 0.0003 0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5587.55528072
-Hartree energ DENC = -8556.38115167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.48771533
PAW double counting = 7401.68087597 -7381.43813521
entropy T*S EENTRO = -0.02836466
eigenvalues EBANDS = -1839244.48654839
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1838406.18208609 eV
energy without entropy = -1838406.15372143 energy(sigma->0) = -1838406.17263120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
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| E R R R R O O R R ### ### ### |
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| 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 = 15 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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