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 11:27:51
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 0.663 0.472 0.597- 2 1.01 15 1.02 3 1.03
2 0.683 0.464 0.658- 1 1.01
3 0.696 0.456 0.547- 1 1.03
4 0.153 0.516 0.368- 25 1.10
5 0.211 0.608 0.367- 25 1.10
6 0.223 0.516 0.293- 25 1.10
7 0.113 0.547 0.658- 26 1.10
8 0.152 0.635 0.598- 26 1.10
9 0.109 0.549 0.539- 26 1.10
10 0.422 0.428 0.295- 27 1.10
11 0.422 0.338 0.373- 27 1.10
12 0.348 0.407 0.360- 27 1.10
13 0.531 0.270 0.574- 28 1.08
14 0.535 0.352 0.478- 28 1.09
15 0.622 0.431 0.590- 1 1.02
16 0.249 0.688 0.504- 29 1.10
17 0.308 0.665 0.591- 29 1.10
18 0.332 0.654 0.477- 29 1.10
19 0.443 0.618 0.558- 30 1.10
20 0.453 0.555 0.659- 30 1.10
21 0.516 0.551 0.575- 30 1.10
22 0.327 0.444 0.641- 24 1.10
23 0.312 0.376 0.547- 24 1.10
24 0.329 0.444 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.206 0.535 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.141 0.563 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.404 0.407 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.516 0.333 0.544- 13 1.08 14 1.09 36 1.37
29 0.291 0.644 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.462 0.554 0.586- 19 1.10 21 1.10 20 1.10 31 1.86
31 0.418 0.457 0.534- 35 1.65 36 1.69 30 1.86 24 1.87
32 0.265 0.523 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.247 0.490 0.424- 25 1.42 32 1.66
34 0.200 0.511 0.596- 26 1.42 32 1.66
35 0.429 0.468 0.425- 27 1.43 31 1.65
36 0.454 0.362 0.569- 28 1.37 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)
0.662518840 0.472028520 0.596704990
0.682997070 0.464433900 0.658125160
0.696001340 0.455606690 0.547438240
0.153361370 0.516365900 0.367855650
0.210542050 0.608421600 0.366725240
0.222838330 0.516474610 0.292979600
0.112912710 0.546744620 0.657563980
0.152022050 0.635469010 0.597688030
0.108897110 0.548837290 0.538642740
0.421810790 0.427952270 0.294608970
0.421592260 0.338137040 0.372955340
0.348467720 0.406725430 0.359942470
0.531010270 0.269584440 0.573577760
0.534723180 0.352155610 0.478319550
0.622136740 0.431346890 0.590431610
0.249495560 0.688328990 0.504397560
0.307522630 0.665298240 0.590692830
0.331922220 0.654103520 0.477037450
0.443302610 0.617580620 0.558493910
0.452983290 0.555030910 0.658566400
0.515884080 0.550953480 0.574741870
0.327127590 0.444029000 0.641250360
0.312438440 0.376472580 0.547158600
0.328988210 0.443614300 0.567712830
0.206374640 0.535304380 0.360408030
0.141004260 0.563323340 0.596738760
0.403583020 0.406539930 0.360377520
0.516186500 0.332617020 0.544145350
0.290566880 0.643698750 0.524305080
0.461567450 0.554181900 0.586085830
0.418323190 0.457385580 0.534114340
0.264621030 0.523473860 0.526458460
0.246860030 0.489525460 0.423567630
0.200322510 0.511014150 0.595580280
0.429058180 0.467745510 0.425221040
0.454291860 0.361821550 0.569296150
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)
0.66251884 0.47202852 0.59670499
0.68299707 0.46443390 0.65812516
0.69600134 0.45560669 0.54743824
0.15336137 0.51636590 0.36785565
0.21054205 0.60842160 0.36672524
0.22283833 0.51647461 0.29297960
0.11291271 0.54674462 0.65756398
0.15202205 0.63546901 0.59768803
0.10889711 0.54883729 0.53864274
0.42181079 0.42795227 0.29460897
0.42159226 0.33813704 0.37295534
0.34846772 0.40672543 0.35994247
0.53101027 0.26958444 0.57357776
0.53472318 0.35215561 0.47831955
0.62213674 0.43134689 0.59043161
0.24949556 0.68832899 0.50439756
0.30752263 0.66529824 0.59069283
0.33192222 0.65410352 0.47703745
0.44330261 0.61758062 0.55849391
0.45298329 0.55503091 0.65856640
0.51588408 0.55095348 0.57474187
0.32712759 0.44402900 0.64125036
0.31243844 0.37647258 0.54715860
0.32898821 0.44361430 0.56771283
0.20637464 0.53530438 0.36040803
0.14100426 0.56332334 0.59673876
0.40358302 0.40653993 0.36037752
0.51618650 0.33261702 0.54414535
0.29056688 0.64369875 0.52430508
0.46156745 0.55418190 0.58608583
0.41832319 0.45738558 0.53411434
0.26462103 0.52347386 0.52645846
0.24686003 0.48952546 0.42356763
0.20032251 0.51101415 0.59558028
0.42905818 0.46774551 0.42522104
0.45429186 0.36182155 0.56929615
position of ions in cartesian coordinates (Angst):
13.25037680 7.08042780 8.95057485
13.65994140 6.96650850 9.87187740
13.92002680 6.83410035 8.21157360
3.06722740 7.74548850 5.51783475
4.21084100 9.12632400 5.50087860
4.45676660 7.74711915 4.39469400
2.25825420 8.20116930 9.86345970
3.04044100 9.53203515 8.96532045
2.17794220 8.23255935 8.07964110
8.43621580 6.41928405 4.41913455
8.43184520 5.07205560 5.59433010
6.96935440 6.10088145 5.39913705
10.62020540 4.04376660 8.60366640
10.69446360 5.28233415 7.17479325
12.44273480 6.47020335 8.85647415
4.98991120 10.32493485 7.56596340
6.15045260 9.97947360 8.86039245
6.63844440 9.81155280 7.15556175
8.86605220 9.26370930 8.37740865
9.05966580 8.32546365 9.87849600
10.31768160 8.26430220 8.62112805
6.54255180 6.66043500 9.61875540
6.24876880 5.64708870 8.20737900
6.57976420 6.65421450 8.51569245
4.12749280 8.02956570 5.40612045
2.82008520 8.44985010 8.95108140
8.07166040 6.09809895 5.40566280
10.32373000 4.98925530 8.16218025
5.81133760 9.65548125 7.86457620
9.23134900 8.31272850 8.79128745
8.36646380 6.86078370 8.01171510
5.29242060 7.85210790 7.89687690
4.93720060 7.34288190 6.35351445
4.00645020 7.66521225 8.93370420
8.58116360 7.01618265 6.37831560
9.08583720 5.42732325 8.53944225
--------------------------------------------------------------------------------------------------------
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 541227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4071. 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 2531
Maximum index for augmentation-charges 2258 (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) : 0.6935468E+03 (-0.2071038E+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 = 5816.32898251
-Hartree energ DENC = -8373.93995947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.49235721
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.05904339
eigenvalues EBANDS = -546.55222857
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 693.54679767 eV
energy without entropy = 693.48775428 energy(sigma->0) = 693.52711654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5882998E+03 (-0.5329804E+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 = 5816.32898251
-Hartree energ DENC = -8373.93995947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.49235721
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04905561
eigenvalues EBANDS = -1134.74393773
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.24698951 eV
energy without entropy = 105.29604512 energy(sigma->0) = 105.26334138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2527056E+03 (-0.2474859E+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 = 5816.32898251
-Hartree energ DENC = -8373.93995947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.49235721
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1387.50441029
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.45862954 eV
energy without entropy = -147.46442744 energy(sigma->0) = -147.46056217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2362550E+02 (-0.2348084E+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 = 5816.32898251
-Hartree energ DENC = -8373.93995947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.49235721
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1411.12991233
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.08413157 eV
energy without entropy = -171.08992948 energy(sigma->0) = -171.08606421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5392878E+00 (-0.5381421E+00)
number of electron 86.9999991 magnetization 30.9695110
augmentation part 4.3359082 magnetization 30.0809370
Broyden mixing:
rms(total) = 0.42079E+01 rms(broyden)= 0.42059E+01
rms(prec ) = 0.43861E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8373.93995947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.49235721
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1411.66920014
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.62341939 eV
energy without entropy = -171.62921729 energy(sigma->0) = -171.62535202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1016077E+03 (-0.2460436E+02)
number of electron 87.0000000 magnetization 26.4810696
augmentation part 3.9230984 magnetization 25.0926340
Broyden mixing:
rms(total) = 0.20203E+01 rms(broyden)= 0.20192E+01
rms(prec ) = 0.21035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8578.81937315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67102912
PAW double counting = 4264.01594321 -4243.64525337
entropy T*S EENTRO = 0.01196406
eigenvalues EBANDS = -1201.00724973
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.01571554 eV
energy without entropy = -70.02767960 energy(sigma->0) = -70.01970356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5046152E+02 (-0.3974542E+01)
number of electron 87.0000003 magnetization 22.4721417
augmentation part 3.6424445 magnetization 21.1894828
Broyden mixing:
rms(total) = 0.12872E+01 rms(broyden)= 0.12869E+01
rms(prec ) = 0.13252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
1.0357 0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8683.53754489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.46457424
PAW double counting = 5795.57537937 -5775.94519203
entropy T*S EENTRO = 0.00579827
eigenvalues EBANDS = -1109.79747050
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.47723122 eV
energy without entropy = -120.48302949 energy(sigma->0) = -120.47916397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1415338E+02 (-0.6126509E+00)
number of electron 87.0000002 magnetization 16.8335472
augmentation part 3.6246554 magnetization 15.6235124
Broyden mixing:
rms(total) = 0.82733E+00 rms(broyden)= 0.82726E+00
rms(prec ) = 0.85040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
1.7446 1.1183 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8722.37642881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.23039842
PAW double counting = 6716.18012348 -6696.46624995
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1076.96147455
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.63060918 eV
energy without entropy = -134.63640709 energy(sigma->0) = -134.63254182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3048971E+02 (-0.1306799E+01)
number of electron 87.0000001 magnetization 13.7910192
augmentation part 3.6370418 magnetization 12.6839957
Broyden mixing:
rms(total) = 0.40454E+00 rms(broyden)= 0.40440E+00
rms(prec ) = 0.41390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
2.2108 1.2986 0.7659 0.6805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8759.27195578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.53917537
PAW double counting = 7580.34978163 -7560.47824691
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1049.02209213
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.12031560 eV
energy without entropy = -165.12611351 energy(sigma->0) = -165.12224824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1152309E+02 (-0.5380028E+00)
number of electron 87.0000001 magnetization 10.0829031
augmentation part 3.6060242 magnetization 9.0402594
Broyden mixing:
rms(total) = 0.31203E+00 rms(broyden)= 0.31192E+00
rms(prec ) = 0.32038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
1.9218 1.9218 0.8598 0.8598 0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.56073534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.95901372
PAW double counting = 7731.86478056 -7711.95595431
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1039.71353615
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.64340930 eV
energy without entropy = -176.64920720 energy(sigma->0) = -176.64534193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7737211E+01 (-0.3968448E+00)
number of electron 87.0000001 magnetization 6.0840373
augmentation part 3.5840489 magnetization 5.0971341
Broyden mixing:
rms(total) = 0.20444E+00 rms(broyden)= 0.20435E+00
rms(prec ) = 0.20926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
2.6779 2.6779 1.1552 0.8842 0.7228 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.80165079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.98366813
PAW double counting = 7624.11496028 -7604.10831435
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.33230593
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.38062044 eV
energy without entropy = -184.38641835 energy(sigma->0) = -184.38255308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.4733083E+01 (-0.2544922E+00)
number of electron 87.0000001 magnetization 4.4511960
augmentation part 3.5796519 magnetization 3.5017625
Broyden mixing:
rms(total) = 0.12019E+00 rms(broyden)= 0.12012E+00
rms(prec ) = 0.12449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
3.5443 2.3531 1.3495 0.8988 0.8988 0.6250 0.7066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8773.37449694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.09464441
PAW double counting = 7544.10393587 -7524.00605213
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.69475664
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.11370320 eV
energy without entropy = -189.11950110 energy(sigma->0) = -189.11563583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1347052E+01 (-0.3430919E-01)
number of electron 87.0000001 magnetization 2.7663809
augmentation part 3.5747318 magnetization 1.8294590
Broyden mixing:
rms(total) = 0.76660E-01 rms(broyden)= 0.76633E-01
rms(prec ) = 0.79844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
4.6482 2.3179 1.3379 1.1612 0.8627 0.8627 0.6233 0.6897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8775.11578720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.94931929
PAW double counting = 7520.35188539 -7500.27459689
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1040.13459765
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.46075483 eV
energy without entropy = -190.46655274 energy(sigma->0) = -190.46268747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.9897340E+00 (-0.1682658E-01)
number of electron 87.0000001 magnetization 2.1397662
augmentation part 3.5815524 magnetization 1.2134194
Broyden mixing:
rms(total) = 0.50503E-01 rms(broyden)= 0.50487E-01
rms(prec ) = 0.52887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
5.1453 2.0266 2.0266 1.1729 0.9633 0.9633 0.7393 0.6265 0.6507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8773.33088513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.79578835
PAW double counting = 7464.35414555 -7444.26905276
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.76350703
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.45048878 eV
energy without entropy = -191.45628669 energy(sigma->0) = -191.45242142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4052556E+00 (-0.2665619E-02)
number of electron 87.0000001 magnetization 1.4821649
augmentation part 3.5764538 magnetization 0.5587615
Broyden mixing:
rms(total) = 0.31276E-01 rms(broyden)= 0.31269E-01
rms(prec ) = 0.33039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
5.6818 2.2597 2.2597 1.4253 1.1769 0.8338 0.8338 0.7619 0.6264 0.6503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8773.97730562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.43720654
PAW double counting = 7469.56489071 -7449.49499448
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.14856374
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.85574437 eV
energy without entropy = -191.86154227 energy(sigma->0) = -191.85767700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5224139E+00 (-0.2024710E-02)
number of electron 87.0000001 magnetization 1.2245288
augmentation part 3.5732937 magnetization 0.3016646
Broyden mixing:
rms(total) = 0.17212E-01 rms(broyden)= 0.17208E-01
rms(prec ) = 0.18348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
6.2033 2.5889 2.5889 1.3863 1.0976 1.0976 0.8298 0.8298 0.6229 0.6758
0.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8773.67569392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.90609932
PAW double counting = 7470.54224883 -7450.47786122
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.43597351
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.37815828 eV
energy without entropy = -192.38395619 energy(sigma->0) = -192.38009092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2360038E+00 (-0.4268121E-03)
number of electron 87.0000001 magnetization 1.0886597
augmentation part 3.5743448 magnetization 0.1654460
Broyden mixing:
rms(total) = 0.99803E-02 rms(broyden)= 0.99786E-02
rms(prec ) = 0.10816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
6.4858 3.1230 2.2682 1.6149 1.2465 1.2465 0.8977 0.8977 0.8069 0.6940
0.6218 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8773.15303889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.64927324
PAW double counting = 7473.43215094 -7453.36453192
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.94103771
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.61416212 eV
energy without entropy = -192.61996002 energy(sigma->0) = -192.61609475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1395186E+00 (-0.2434641E-03)
number of electron 87.0000001 magnetization 1.0285107
augmentation part 3.5757770 magnetization 0.1051550
Broyden mixing:
rms(total) = 0.56976E-02 rms(broyden)= 0.56955E-02
rms(prec ) = 0.63726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
6.7100 3.5819 2.0820 2.0820 1.4336 1.0019 1.0019 0.8952 0.8952 0.7060
0.7060 0.6244 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.62209705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48813125
PAW double counting = 7476.84209806 -7456.76913504
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.45570016
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.75368071 eV
energy without entropy = -192.75947862 energy(sigma->0) = -192.75561335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7524605E-01 (-0.8619539E-04)
number of electron 87.0000001 magnetization 1.0080082
augmentation part 3.5750033 magnetization 0.0845789
Broyden mixing:
rms(total) = 0.25525E-02 rms(broyden)= 0.25514E-02
rms(prec ) = 0.31031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
6.8548 3.8184 2.3003 2.3003 1.4033 1.1004 1.1004 0.8679 0.8679 0.8791
0.8205 0.6604 0.6197 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.55141984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41816120
PAW double counting = 7481.14584566 -7461.07289286
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.53164314
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.82892676 eV
energy without entropy = -192.83472467 energy(sigma->0) = -192.83085940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1678362E-01 (-0.3056307E-04)
number of electron 87.0000001 magnetization 1.0026561
augmentation part 3.5745951 magnetization 0.0792968
Broyden mixing:
rms(total) = 0.15203E-02 rms(broyden)= 0.15193E-02
rms(prec ) = 0.19790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
6.9070 3.9673 2.3872 2.3872 1.4600 1.0207 1.0207 1.1133 0.8908 0.8908
0.8685 0.7325 0.6532 0.6183 0.6183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.43372154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.39875735
PAW double counting = 7481.32409741 -7461.25070565
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.64716017
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.84571038 eV
energy without entropy = -192.85150828 energy(sigma->0) = -192.84764301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3205021E-02 (-0.7554024E-05)
number of electron 87.0000001 magnetization 0.9995629
augmentation part 3.5747018 magnetization 0.0762208
Broyden mixing:
rms(total) = 0.85454E-03 rms(broyden)= 0.85432E-03
rms(prec ) = 0.12612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
6.9343 4.0708 2.4607 2.4607 1.6649 1.3933 1.0644 1.0644 1.0404 0.8458
0.8458 0.8111 0.7073 0.6410 0.6195 0.6195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.35203849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.39370593
PAW double counting = 7480.72467209 -7460.65130221
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.72697495
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.84891540 eV
energy without entropy = -192.85471330 energy(sigma->0) = -192.85084803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1016003E-02 (-0.6500226E-05)
number of electron 87.0000001 magnetization 0.9990098
augmentation part 3.5748904 magnetization 0.0756656
Broyden mixing:
rms(total) = 0.64140E-03 rms(broyden)= 0.64099E-03
rms(prec ) = 0.91598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6869
6.9471 4.1702 2.5007 2.5007 2.0112 1.4689 1.0414 1.0414 1.0814 0.8722
0.8722 0.8774 0.7172 0.6979 0.6505 0.6132 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.27777577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.39101121
PAW double counting = 7480.01110675 -7459.93797126
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.79932455
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.84993140 eV
energy without entropy = -192.85572931 energy(sigma->0) = -192.85186404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1790320E-03 (-0.1210718E-05)
number of electron 87.0000001 magnetization 0.9990986
augmentation part 3.5748565 magnetization 0.0757446
Broyden mixing:
rms(total) = 0.44326E-03 rms(broyden)= 0.44319E-03
rms(prec ) = 0.66281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6758
6.9522 4.2341 2.6059 2.3450 2.3450 1.5257 1.0294 1.0294 1.0952 1.0952
0.8810 0.8810 0.7986 0.7986 0.6839 0.6180 0.6180 0.6286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.25422380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.39082603
PAW double counting = 7479.80945181 -7459.73659515
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.82259155
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.85011043 eV
energy without entropy = -192.85590834 energy(sigma->0) = -192.85204307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2973275E-03 (-0.1759059E-05)
number of electron 87.0000001 magnetization 0.9994209
augmentation part 3.5747317 magnetization 0.0760644
Broyden mixing:
rms(total) = 0.33340E-03 rms(broyden)= 0.33312E-03
rms(prec ) = 0.47027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
6.9536 4.2816 2.8953 2.3342 2.3342 1.5238 1.0428 1.0428 1.1806 0.9736
0.9736 0.8996 0.8996 0.8104 0.7407 0.6648 0.6169 0.6169 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.22948104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.39039017
PAW double counting = 7479.75994418 -7459.68727930
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.84700399
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.85040776 eV
energy without entropy = -192.85620567 energy(sigma->0) = -192.85234040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2505797E-03 (-0.4976593E-06)
number of electron 87.0000001 magnetization 0.9997333
augmentation part 3.5747249 magnetization 0.0763830
Broyden mixing:
rms(total) = 0.26438E-03 rms(broyden)= 0.26434E-03
rms(prec ) = 0.35705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6898
6.9546 4.4067 3.3019 2.4593 2.4593 1.5945 1.5945 1.0199 1.0199 1.1268
1.1268 0.9697 0.8568 0.8568 0.8189 0.7130 0.6603 0.6156 0.6156 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.21058555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38957148
PAW double counting = 7479.83014740 -7459.75740457
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.86540933
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.85065834 eV
energy without entropy = -192.85645625 energy(sigma->0) = -192.85259098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2923524E-03 (-0.8487620E-06)
number of electron 87.0000001 magnetization 0.9998119
augmentation part 3.5747732 magnetization 0.0764718
Broyden mixing:
rms(total) = 0.16036E-03 rms(broyden)= 0.16015E-03
rms(prec ) = 0.20555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6935
6.9580 4.6755 3.7668 2.4847 2.4847 1.8560 1.5714 1.0061 1.0061 1.1076
1.0218 1.0218 0.9050 0.9050 0.8005 0.7800 0.6996 0.6642 0.6163 0.6163
0.6151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.18177703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38797608
PAW double counting = 7479.80221509 -7459.72936761
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.89301945
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.85095069 eV
energy without entropy = -192.85674860 energy(sigma->0) = -192.85288333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4282827E-03 (-0.3685755E-03)
number of electron 87.0000001 magnetization 0.9998143
augmentation part 3.5747979 magnetization 0.0764852
Broyden mixing:
rms(total) = 0.88763E-03 rms(broyden)= 0.88654E-03
rms(prec ) = 0.89820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6172
6.9580 4.6784 3.7687 2.4844 2.4844 1.8597 1.5699 1.0056 1.0056 1.1079
1.0234 1.0234 0.9044 0.9044 0.8058 0.7771 0.6987 0.6651 0.6161 0.6161
0.6154 0.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.17731103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38758934
PAW double counting = 7479.80977210 -7459.73692078
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.89753083
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.85137898 eV
energy without entropy = -192.85717688 energy(sigma->0) = -192.85331161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1189978E-03 (-0.1287632E-03)
number of electron 87.0000001 magnetization 0.9998228
augmentation part 3.5747863 magnetization 0.0764765
Broyden mixing:
rms(total) = 0.61478E-03 rms(broyden)= 0.61273E-03
rms(prec ) = 0.62762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
6.9578 4.6906 3.7750 2.4860 2.4860 1.8515 1.5698 1.0048 1.0048 1.1158
1.0245 1.0245 0.9018 0.9018 0.8094 0.7764 0.6929 0.6694 0.6157 0.6157
0.6165 0.0206 0.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.17758392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38759938
PAW double counting = 7479.81677071 -7459.74392044
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.89738592
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.85149797 eV
energy without entropy = -192.85729588 energy(sigma->0) = -192.85343061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.6745590E-02 (-0.6373901E-02)
number of electron 87.0000000 magnetization 0.9998251
augmentation part 3.5779588 magnetization 0.0796504
Broyden mixing:
rms(total) = 0.73641E-01 rms(broyden)= 0.73591E-01
rms(prec ) = 0.73778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
6.9578 4.6970 3.7805 2.4867 2.4867 1.8593 1.5609 1.0053 1.0053 1.1165
1.0226 1.0226 0.9025 0.9025 0.8074 0.7789 0.6910 0.6722 0.6161 0.6161
0.6164 0.0003 0.0211 0.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.17761434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38759752
PAW double counting = 7479.80609311 -7459.73324896
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.90409311
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.85824356 eV
energy without entropy = -192.86404147 energy(sigma->0) = -192.86017620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.7486818E-02 (-0.4553239E+00)
number of electron 87.0000001 magnetization 0.9999283
augmentation part 3.5750324 magnetization 0.0768229
Broyden mixing:
rms(total) = 0.59313E-02 rms(broyden)= 0.56080E-02
rms(prec ) = 0.56968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
6.9576 4.7102 3.7911 2.4872 2.4872 1.8647 1.5508 1.0041 1.0041 1.1222
1.0210 1.0210 0.9016 0.9016 0.8105 0.7767 0.6817 0.6817 0.6163 0.6163
0.6172 0.0213 0.0213 0.0048 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.17746674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38795533
PAW double counting = 7479.80004183 -7459.72719692
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.89711246
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.85075675 eV
energy without entropy = -192.85655465 energy(sigma->0) = -192.85268938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5297316E+05 (-0.5293864E+05)
number of electron 87.0694094 magnetization 0.9995984
augmentation part 2.4807355 magnetization -5.4107338
Broyden mixing:
rms(total) = 0.46388E+02 rms(broyden)= 0.46387E+02
rms(prec ) = 0.46406E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
6.9576 4.7211 3.7999 2.4886 2.4886 1.8642 1.5431 1.0044 1.0044 1.1229
1.0195 1.0195 0.9015 0.9015 0.8055 0.7818 0.6828 0.6828 0.6161 0.6161
0.6187 0.0187 0.0187 0.0041 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.17371376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38743258
PAW double counting = 7479.57064802 -7459.49778747
entropy T*S EENTRO = -0.08180289
eigenvalues EBANDS = -54015.96806888
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53166.00606808 eV
energy without entropy = -53165.92426519 energy(sigma->0) = -53165.97880045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4276121E+06 (-0.4776608E+06)
number of electron 88.4315090 magnetization 0.9956613
augmentation part 1.0520085 magnetization -22.1960627
Broyden mixing:
rms(total) = 0.68078E+02 rms(broyden)= 0.68077E+02
rms(prec ) = 0.68123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
6.9575 4.7208 3.7997 2.4885 2.4885 1.8650 1.5427 1.0044 1.0044 1.1232
1.0196 1.0196 0.9016 0.9016 0.8051 0.7822 0.6828 0.6828 0.6161 0.6161
0.6186 0.0188 0.0188 0.0041 0.0000 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.24937663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.74742984
PAW double counting = 7487.32009462 -7467.24581466
entropy T*S EENTRO = -0.04366226
eigenvalues EBANDS = -481628.43079143
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -480778.14489620 eV
energy without entropy = -480778.10123393 energy(sigma->0) = -480778.13034211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.4531108E+06 (-0.1523040E+05)
number of electron 87.9989791 magnetization 0.9899100
augmentation part 0.7249500 magnetization -36.6680240
Broyden mixing:
rms(total) = 0.82134E+02 rms(broyden)= 0.82134E+02
rms(prec ) = 0.82212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
6.9576 4.7215 3.8010 2.4888 2.4888 1.8619 1.5445 1.0042 1.0042 1.1225
1.0197 1.0197 0.9012 0.9012 0.8066 0.7809 0.6831 0.6831 0.6163 0.6163
0.6184 0.0181 0.0181 0.0042 0.0003 0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.30805466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.79535130
PAW double counting = 7485.89978130 -7465.82627126
entropy T*S EENTRO = 0.01271909
eigenvalues EBANDS = -28518.65997844
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27667.32922836 eV
energy without entropy = -27667.34194745 energy(sigma->0) = -27667.33346805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7690170E+05 (-0.6135770E+05)
number of electron 87.2372518 magnetization 0.9808485
augmentation part 0.2531634 magnetization -41.0705335
Broyden mixing:
rms(total) = 0.11197E+03 rms(broyden)= 0.11197E+03
rms(prec ) = 0.11205E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
6.9577 4.7211 3.8016 2.4898 2.4898 1.8576 1.5486 1.0040 1.0040 1.1211
1.0197 1.0197 0.9012 0.9012 0.8084 0.7804 0.6833 0.6833 0.6162 0.6162
0.6186 0.0186 0.0186 0.0043 0.0005 0.0005 0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.37936254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49833995
PAW double counting = 7484.86007128 -7464.78683274
entropy T*S EENTRO = -0.03839981
eigenvalues EBANDS = -105419.94404656
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104569.03300610 eV
energy without entropy = -104568.99460629 energy(sigma->0) = -104569.02020616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1522551E+06 (-0.2311662E+06)
number of electron 86.9592801 magnetization 0.9763558
augmentation part -0.4084064 magnetization -60.9041421
Broyden mixing:
rms(total) = 0.14726E+03 rms(broyden)= 0.14726E+03
rms(prec ) = 0.14735E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
6.9577 4.7213 3.8019 2.4896 2.4896 1.8581 1.5478 1.0041 1.0041 1.1214
1.0196 1.0196 0.9012 0.9012 0.8083 0.7801 0.6835 0.6835 0.6164 0.6164
0.6184 0.0185 0.0185 0.0041 0.0005 0.0005 0.0002 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.53442673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.17812506
PAW double counting = 7486.98623037 -7466.91343913
entropy T*S EENTRO = 0.00624920
eigenvalues EBANDS = -257674.59023497
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256824.11027187 eV
energy without entropy = -256824.11652107 energy(sigma->0) = -256824.11235493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5357621E+06 (-0.7902058E+06)
number of electron 87.1039298 magnetization 0.9741024
augmentation part -1.1135104 magnetization -67.8805978
Broyden mixing:
rms(total) = 0.19750E+03 rms(broyden)= 0.19750E+03
rms(prec ) = 0.19759E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
6.9575 4.7287 3.8030 2.4953 2.4953 1.8586 1.5504 1.0041 1.0041 1.1204
1.0193 1.0193 0.9009 0.9009 0.8072 0.7864 0.6830 0.6830 0.6143 0.6143
0.6218 0.0192 0.0192 0.0034 0.0004 0.0004 0.0004 0.0004 0.0002 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.32898251
-Hartree energ DENC = -8772.68227821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.17831870
PAW double counting = 7490.86529690 -7470.79265081
entropy T*S EENTRO = -0.03327251
eigenvalues EBANDS = -793436.53956607
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -792586.24692768 eV
energy without entropy = -792586.21365517 energy(sigma->0) = -792586.23583685
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----------------------------------------- Iteration 1( 37) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 11 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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