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 14:16:06
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.812 0.391 0.590- 2 1.04 3 1.04
2 0.829 0.421 0.648- 1 1.04
3 0.851 0.402 0.546- 1 1.04
4 0.143 0.520 0.364- 25 1.10
5 0.195 0.617 0.372- 25 1.10
6 0.214 0.532 0.293- 25 1.10
7 0.101 0.556 0.657- 26 1.10
8 0.143 0.645 0.600- 26 1.10
9 0.097 0.562 0.538- 26 1.10
10 0.412 0.438 0.294- 27 1.10
11 0.409 0.347 0.371- 27 1.10
12 0.337 0.417 0.356- 27 1.10
13 0.516 0.273 0.573- 28 1.10
14 0.524 0.350 0.483- 28 1.10
15 0.542 0.385 0.594- 28 1.11
16 0.239 0.696 0.505- 29 1.10
17 0.295 0.671 0.593- 29 1.10
18 0.322 0.661 0.481- 29 1.10
19 0.433 0.621 0.559- 30 1.10
20 0.441 0.558 0.659- 30 1.10
21 0.504 0.553 0.576- 30 1.10
22 0.315 0.451 0.641- 24 1.10
23 0.299 0.382 0.548- 24 1.10
24 0.316 0.450 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.195 0.544 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.130 0.573 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.392 0.416 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.509 0.343 0.553- 13 1.10 14 1.10 15 1.11 36 1.42
29 0.279 0.650 0.526- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.450 0.557 0.587- 19 1.10 20 1.10 21 1.10 31 1.87
31 0.406 0.460 0.534- 36 1.66 35 1.66 30 1.87 24 1.87
32 0.253 0.530 0.526- 33 1.66 34 1.66 24 1.86 29 1.88
33 0.235 0.498 0.423- 25 1.42 32 1.66
34 0.188 0.518 0.594- 26 1.42 32 1.66
35 0.416 0.476 0.425- 27 1.43 31 1.66
36 0.440 0.364 0.566- 28 1.42 31 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.811769990 0.391217850 0.589763970
0.828613430 0.421097900 0.648017880
0.851350500 0.402017290 0.546152030
0.142611740 0.520128130 0.363739070
0.194776570 0.616943800 0.372194980
0.214013850 0.531926210 0.293062060
0.101148710 0.556377340 0.656964080
0.142929810 0.644727480 0.599886820
0.097422480 0.562301640 0.538150440
0.412037470 0.438397530 0.293917180
0.409166800 0.347492260 0.371149420
0.337035080 0.417185550 0.355931000
0.516484500 0.273111400 0.572996360
0.524194560 0.350167390 0.482652580
0.541752270 0.385358530 0.594182620
0.239088610 0.695623380 0.505042550
0.294927810 0.671163410 0.593417280
0.321820260 0.660518540 0.480748320
0.432910320 0.620955740 0.558998210
0.441427170 0.558445880 0.659358430
0.504460690 0.553090060 0.575753760
0.315005380 0.450966910 0.641362290
0.299374650 0.382409510 0.548306940
0.316405740 0.449670020 0.567784000
0.194692040 0.544214740 0.360681840
0.129882300 0.573237500 0.596720190
0.392181280 0.416424390 0.358681880
0.508865880 0.342848730 0.552778670
0.279331270 0.650235430 0.526205060
0.450136670 0.557164260 0.586903780
0.406298810 0.460460520 0.534230310
0.252834880 0.530202690 0.526343490
0.235415730 0.497562800 0.422894220
0.187529220 0.517875480 0.594004020
0.416163330 0.476482040 0.425312060
0.440196220 0.364324590 0.565621840
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)
0.81176999 0.39121785 0.58976397
0.82861343 0.42109790 0.64801788
0.85135050 0.40201729 0.54615203
0.14261174 0.52012813 0.36373907
0.19477657 0.61694380 0.37219498
0.21401385 0.53192621 0.29306206
0.10114871 0.55637734 0.65696408
0.14292981 0.64472748 0.59988682
0.09742248 0.56230164 0.53815044
0.41203747 0.43839753 0.29391718
0.40916680 0.34749226 0.37114942
0.33703508 0.41718555 0.35593100
0.51648450 0.27311140 0.57299636
0.52419456 0.35016739 0.48265258
0.54175227 0.38535853 0.59418262
0.23908861 0.69562338 0.50504255
0.29492781 0.67116341 0.59341728
0.32182026 0.66051854 0.48074832
0.43291032 0.62095574 0.55899821
0.44142717 0.55844588 0.65935843
0.50446069 0.55309006 0.57575376
0.31500538 0.45096691 0.64136229
0.29937465 0.38240951 0.54830694
0.31640574 0.44967002 0.56778400
0.19469204 0.54421474 0.36068184
0.12988230 0.57323750 0.59672019
0.39218128 0.41642439 0.35868188
0.50886588 0.34284873 0.55277867
0.27933127 0.65023543 0.52620506
0.45013667 0.55716426 0.58690378
0.40629881 0.46046052 0.53423031
0.25283488 0.53020269 0.52634349
0.23541573 0.49756280 0.42289422
0.18752922 0.51787548 0.59400402
0.41616333 0.47648204 0.42531206
0.44019622 0.36432459 0.56562184
position of ions in cartesian coordinates (Angst):
16.23539980 5.86826775 8.84645955
16.57226860 6.31646850 9.72026820
17.02701000 6.03025935 8.19228045
2.85223480 7.80192195 5.45608605
3.89553140 9.25415700 5.58292470
4.28027700 7.97889315 4.39593090
2.02297420 8.34566010 9.85446120
2.85859620 9.67091220 8.99830230
1.94844960 8.43452460 8.07225660
8.24074940 6.57596295 4.40875770
8.18333600 5.21238390 5.56724130
6.74070160 6.25778325 5.33896500
10.32969000 4.09667100 8.59494540
10.48389120 5.25251085 7.23978870
10.83504540 5.78037795 8.91273930
4.78177220 10.43435070 7.57563825
5.89855620 10.06745115 8.90125920
6.43640520 9.90777810 7.21122480
8.65820640 9.31433610 8.38497315
8.82854340 8.37668820 9.89037645
10.08921380 8.29635090 8.63630640
6.30010760 6.76450365 9.62043435
5.98749300 5.73614265 8.22460410
6.32811480 6.74505030 8.51676000
3.89384080 8.16322110 5.41022760
2.59764600 8.59856250 8.95080285
7.84362560 6.24636585 5.38022820
10.17731760 5.14273095 8.29168005
5.58662540 9.75353145 7.89307590
9.00273340 8.35746390 8.80355670
8.12597620 6.90690780 8.01345465
5.05669760 7.95304035 7.89515235
4.70831460 7.46344200 6.34341330
3.75058440 7.76813220 8.91006030
8.32326660 7.14723060 6.37968090
8.80392440 5.46486885 8.48432760
--------------------------------------------------------------------------------------------------------
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 541231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4075. 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 2539
Maximum index for augmentation-charges 2260 (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) : 0.6215743E+03 (-0.2139703E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8127.90199027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05635507
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00163592
eigenvalues EBANDS = -610.79636715
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.57429081 eV
energy without entropy = 621.57592673 energy(sigma->0) = 621.57483611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5407200E+03 (-0.4854993E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8127.90199027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05635507
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01355046
eigenvalues EBANDS = -1151.53158309
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.85426124 eV
energy without entropy = 80.84071078 energy(sigma->0) = 80.84974442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2285695E+03 (-0.2268554E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8127.90199027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05635507
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00130161
eigenvalues EBANDS = -1380.08886441
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.71526893 eV
energy without entropy = -147.71657054 energy(sigma->0) = -147.71570280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2156181E+02 (-0.2141149E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8127.90199027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05635507
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01416115
eigenvalues EBANDS = -1401.66353439
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.27707936 eV
energy without entropy = -169.29124051 energy(sigma->0) = -169.28179974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4667238E+00 (-0.4654592E+00)
number of electron 86.9999976 magnetization 30.9695110
augmentation part 4.2642649 magnetization 30.1115002
Broyden mixing:
rms(total) = 0.41833E+01 rms(broyden)= 0.41808E+01
rms(prec ) = 0.43562E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8127.90199027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05635507
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01463446
eigenvalues EBANDS = -1402.13073147
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.74380314 eV
energy without entropy = -169.75843760 energy(sigma->0) = -169.74868129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.9842190E+02 (-0.2404820E+02)
number of electron 86.9999983 magnetization 26.4593034
augmentation part 3.8635183 magnetization 25.1550651
Broyden mixing:
rms(total) = 0.20299E+01 rms(broyden)= 0.20289E+01
rms(prec ) = 0.21140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8330.42836881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.62302632
PAW double counting = 4238.90388970 -4218.42969515
entropy T*S EENTRO = 0.01672623
eigenvalues EBANDS = -1195.49504557
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.32189900 eV
energy without entropy = -71.33862523 energy(sigma->0) = -71.32747441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5021909E+02 (-0.4024737E+01)
number of electron 86.9999986 magnetization 22.4620466
augmentation part 3.5880108 magnetization 21.2277589
Broyden mixing:
rms(total) = 0.12845E+01 rms(broyden)= 0.12843E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
1.0463 0.7824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8435.24060235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.67995841
PAW double counting = 5750.53971698 -5730.80763989
entropy T*S EENTRO = 0.01666272
eigenvalues EBANDS = -1104.21665079
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.54098663 eV
energy without entropy = -121.55764935 energy(sigma->0) = -121.54654087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1491117E+02 (-0.6388952E+00)
number of electron 86.9999986 magnetization 16.9144096
augmentation part 3.5721863 magnetization 15.7552249
Broyden mixing:
rms(total) = 0.82340E+00 rms(broyden)= 0.82333E+00
rms(prec ) = 0.84718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
1.7138 1.1171 0.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8474.84759227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.83285757
PAW double counting = 6660.16538329 -6640.31047876
entropy T*S EENTRO = 0.01891162
eigenvalues EBANDS = -1070.79880949
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45215975 eV
energy without entropy = -136.47107137 energy(sigma->0) = -136.45846362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2863449E+02 (-0.1235679E+01)
number of electron 86.9999985 magnetization 13.7538725
augmentation part 3.5867187 magnetization 12.6556834
Broyden mixing:
rms(total) = 0.40781E+00 rms(broyden)= 0.40764E+00
rms(prec ) = 0.41786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
2.2077 1.3115 0.7646 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8511.44457025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.61289414
PAW double counting = 7484.06762494 -7464.04426578
entropy T*S EENTRO = 0.02614366
eigenvalues EBANDS = -1042.79204187
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.08664687 eV
energy without entropy = -165.11279053 energy(sigma->0) = -165.09536142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1160130E+02 (-0.5634657E+00)
number of electron 86.9999985 magnetization 10.3669893
augmentation part 3.5589882 magnetization 9.2889098
Broyden mixing:
rms(total) = 0.31025E+00 rms(broyden)= 0.31012E+00
rms(prec ) = 0.31885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
1.9016 1.9016 0.8329 0.8329 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8525.90013204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.01617848
PAW double counting = 7641.31014424 -7621.23911957
entropy T*S EENTRO = 0.03258591
eigenvalues EBANDS = -1032.39516959
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.68794428 eV
energy without entropy = -176.72053020 energy(sigma->0) = -176.69880626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6935428E+01 (-0.3360341E+00)
number of electron 86.9999985 magnetization 6.4744124
augmentation part 3.5351788 magnetization 5.4442558
Broyden mixing:
rms(total) = 0.21103E+00 rms(broyden)= 0.21094E+00
rms(prec ) = 0.21659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
2.5784 2.5784 1.1508 0.8843 0.7073 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8527.66479490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.68634487
PAW double counting = 7547.20892803 -7527.06356579
entropy T*S EENTRO = 0.02998632
eigenvalues EBANDS = -1032.30783921
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.62337239 eV
energy without entropy = -183.65335872 energy(sigma->0) = -183.63336783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4645742E+01 (-0.2334382E+00)
number of electron 86.9999985 magnetization 5.0680105
augmentation part 3.5280183 magnetization 4.1025208
Broyden mixing:
rms(total) = 0.14047E+00 rms(broyden)= 0.14031E+00
rms(prec ) = 0.14532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
3.0190 2.5018 1.2194 0.7817 0.6381 0.7565 0.7565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.96329266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.81390553
PAW double counting = 7463.50383588 -7443.26994707
entropy T*S EENTRO = 0.02828963
eigenvalues EBANDS = -1031.86947384
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.26911424 eV
energy without entropy = -188.29740387 energy(sigma->0) = -188.27854412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1065516E+01 (-0.2400034E-01)
number of electron 86.9999985 magnetization 3.3990114
augmentation part 3.5255972 magnetization 2.4252559
Broyden mixing:
rms(total) = 0.91610E-01 rms(broyden)= 0.91584E-01
rms(prec ) = 0.95387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
4.2647 2.2995 1.3330 0.8393 0.8393 0.8599 0.6204 0.7498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8530.13692576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.88561809
PAW double counting = 7437.82624223 -7417.59140647
entropy T*S EENTRO = 0.03449114
eigenvalues EBANDS = -1030.84021772
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.33463022 eV
energy without entropy = -189.36912135 energy(sigma->0) = -189.34612726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1071450E+01 (-0.2364859E-01)
number of electron 86.9999985 magnetization 2.7955716
augmentation part 3.5314006 magnetization 1.8476589
Broyden mixing:
rms(total) = 0.73151E-01 rms(broyden)= 0.73008E-01
rms(prec ) = 0.77877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
4.5913 2.1185 1.7444 0.9518 0.9518 0.7096 0.7096 0.6174 0.6885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8529.65679037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.77994017
PAW double counting = 7395.17245788 -7374.93041959
entropy T*S EENTRO = 0.03285100
eigenvalues EBANDS = -1031.29168798
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.40608060 eV
energy without entropy = -190.43893160 energy(sigma->0) = -190.41703094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3363827E+00 (-0.4782785E-02)
number of electron 86.9999985 magnetization 1.9474359
augmentation part 3.5297500 magnetization 1.0210592
Broyden mixing:
rms(total) = 0.44407E-01 rms(broyden)= 0.44352E-01
rms(prec ) = 0.46795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
5.3513 1.9893 1.9893 1.1315 0.9325 0.9325 0.7207 0.7207 0.6818 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8530.38751407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.48106680
PAW double counting = 7393.97416194 -7373.74811225
entropy T*S EENTRO = 0.03502143
eigenvalues EBANDS = -1030.58465545
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.74246333 eV
energy without entropy = -190.77748475 energy(sigma->0) = -190.75413714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6030565E+00 (-0.4299893E-02)
number of electron 86.9999985 magnetization 1.4549835
augmentation part 3.5273020 magnetization 0.5404982
Broyden mixing:
rms(total) = 0.29955E-01 rms(broyden)= 0.29916E-01
rms(prec ) = 0.31895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
5.8461 2.3270 2.3270 1.3240 1.0853 0.7025 0.7025 0.8983 0.7619 0.6262
0.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8529.82813624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.82046237
PAW double counting = 7374.42015379 -7354.19848399
entropy T*S EENTRO = 0.03516615
eigenvalues EBANDS = -1031.08225017
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.34551981 eV
energy without entropy = -191.38068596 energy(sigma->0) = -191.35724186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3693914E+00 (-0.1546349E-02)
number of electron 86.9999985 magnetization 1.2190133
augmentation part 3.5247339 magnetization 0.3170178
Broyden mixing:
rms(total) = 0.16210E-01 rms(broyden)= 0.16165E-01
rms(prec ) = 0.17492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5846
6.2903 2.5355 2.5355 1.3808 0.9639 0.9639 0.6928 0.6928 0.9359 0.7591
0.6322 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8529.77101179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47048199
PAW double counting = 7384.09684975 -7363.88112759
entropy T*S EENTRO = 0.03526887
eigenvalues EBANDS = -1031.15294072
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.71491120 eV
energy without entropy = -191.75018008 energy(sigma->0) = -191.72666749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2014031E+00 (-0.3918932E-03)
number of electron 86.9999985 magnetization 1.0641912
augmentation part 3.5260866 magnetization 0.1705995
Broyden mixing:
rms(total) = 0.94230E-02 rms(broyden)= 0.94076E-02
rms(prec ) = 0.10329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6201
6.6494 2.9138 2.3826 1.3360 1.3360 1.3494 0.6921 0.6921 0.8622 0.8622
0.7166 0.6479 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8529.17503682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.24200844
PAW double counting = 7385.47160874 -7365.25295983
entropy T*S EENTRO = 0.03540950
eigenvalues EBANDS = -1031.72491259
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.91631428 eV
energy without entropy = -191.95172378 energy(sigma->0) = -191.92811745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1445958E+00 (-0.3233196E-03)
number of electron 86.9999937 magnetization 1.0205787
augmentation part 3.5276443 magnetization 0.1311435
Broyden mixing:
rms(total) = 0.61856E-02 rms(broyden)= 0.61724E-02
rms(prec ) = 0.68903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6321
6.8540 3.4604 2.0994 2.0994 1.4433 0.9454 0.9454 0.6908 0.6908 0.8410
0.8410 0.6211 0.6589 0.6589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.47634554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.06882866
PAW double counting = 7389.20028403 -7368.97662253
entropy T*S EENTRO = 0.03542549
eigenvalues EBANDS = -1032.40004847
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.06091007 eV
energy without entropy = -192.09633557 energy(sigma->0) = -192.07271857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.6211878E-01 (-0.5892242E-03)
number of electron 86.9999985 magnetization 1.0123299
augmentation part 3.5266165 magnetization 0.1236739
Broyden mixing:
rms(total) = 0.38180E-02 rms(broyden)= 0.38144E-02
rms(prec ) = 0.42975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
6.9049 3.5498 2.1853 2.1853 1.3813 0.9512 0.9512 0.6905 0.6905 0.8198
0.8198 0.6965 0.6965 0.6199 0.5603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.38344596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.01291500
PAW double counting = 7394.13824459 -7373.91482143
entropy T*S EENTRO = 0.03541671
eigenvalues EBANDS = -1032.49890605
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12302885 eV
energy without entropy = -192.15844556 energy(sigma->0) = -192.13483442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8022551E-02 (-0.1214828E-04)
number of electron 86.9999985 magnetization 1.0052057
augmentation part 3.5262025 magnetization 0.1158101
Broyden mixing:
rms(total) = 0.24152E-02 rms(broyden)= 0.24131E-02
rms(prec ) = 0.28575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
6.9707 3.7292 2.2364 2.2364 1.4069 1.0475 1.0475 0.9193 0.9193 0.6936
0.6936 0.7108 0.6741 0.6255 0.6454 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.32482060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00378128
PAW double counting = 7393.32061132 -7373.09736906
entropy T*S EENTRO = 0.03541769
eigenvalues EBANDS = -1032.55624031
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13105140 eV
energy without entropy = -192.16646909 energy(sigma->0) = -192.14285730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.6350701E-02 (-0.7601249E-03)
number of electron 86.9999985 magnetization 1.0036369
augmentation part 3.5260189 magnetization 0.1141261
Broyden mixing:
rms(total) = 0.31422E-02 rms(broyden)= 0.31405E-02
rms(prec ) = 0.33752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
6.9765 3.7547 2.2461 2.2461 1.4256 1.0613 1.0613 0.9280 0.9280 0.6932
0.6932 0.7194 0.6669 0.6281 0.6281 0.2924 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.26282822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99909046
PAW double counting = 7393.68962436 -7373.46659448
entropy T*S EENTRO = 0.03542728
eigenvalues EBANDS = -1032.61968979
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13740210 eV
energy without entropy = -192.17282939 energy(sigma->0) = -192.14921120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1815125E-02 (-0.3645399E-04)
number of electron 86.9999985 magnetization 1.0006565
augmentation part 3.5259063 magnetization 0.1110399
Broyden mixing:
rms(total) = 0.22360E-02 rms(broyden)= 0.22328E-02
rms(prec ) = 0.25129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
7.0062 3.8151 2.3155 2.3155 1.2862 1.0874 1.0874 0.9375 0.9375 0.6932
0.6932 0.7346 0.7346 0.6497 0.6168 0.4966 0.4966 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.23711834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99766581
PAW double counting = 7393.76567396 -7373.54277987
entropy T*S EENTRO = 0.03543061
eigenvalues EBANDS = -1032.64565769
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13921723 eV
energy without entropy = -192.17464784 energy(sigma->0) = -192.15102743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3425440E-02 (-0.3784307E-03)
number of electron 86.9999985 magnetization 1.0000599
augmentation part 3.5258869 magnetization 0.1101207
Broyden mixing:
rms(total) = 0.34224E-02 rms(broyden)= 0.34177E-02
rms(prec ) = 0.35582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
7.0149 3.8535 2.3277 2.3277 1.2133 1.2133 0.9800 0.9800 0.9857 0.6936
0.6936 0.7295 0.7295 0.6708 0.6195 0.5368 0.5368 0.2034 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.16097707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99357314
PAW double counting = 7393.20164060 -7372.97855596
entropy T*S EENTRO = 0.03544224
eigenvalues EBANDS = -1032.72133390
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14264267 eV
energy without entropy = -192.17808491 energy(sigma->0) = -192.15445675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1298427E-02 ( 0.8601805E-03)
number of electron 86.9999985 magnetization 0.9994471
augmentation part 3.5260775 magnetization 0.1092942
Broyden mixing:
rms(total) = 0.19122E-02 rms(broyden)= 0.19045E-02
rms(prec ) = 0.21079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
7.0264 3.9043 2.3502 2.3502 1.3219 1.3219 0.9803 0.8894 0.8894 0.6932
0.6932 0.7241 0.7241 0.6758 0.6173 0.5973 0.5973 0.2431 0.2431 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.14325489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99290997
PAW double counting = 7393.11117117 -7372.88806388
entropy T*S EENTRO = 0.03544303
eigenvalues EBANDS = -1032.73971477
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14394110 eV
energy without entropy = -192.17938413 energy(sigma->0) = -192.15575544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1198352E+05 (-0.1197148E+05)
number of electron 87.0391314 magnetization 0.9982715
augmentation part 2.3914580 magnetization 3.9252573
Broyden mixing:
rms(total) = 0.12840E+02 rms(broyden)= 0.12839E+02
rms(prec ) = 0.12909E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
7.0269 3.9085 2.3486 2.3486 1.3062 1.3062 0.9381 0.9381 0.9352 0.6937
0.6937 0.6812 0.6812 0.6791 0.6192 0.6345 0.6345 0.0000 0.2416 0.2416
0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.12151284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99210993
PAW double counting = 7392.94446297 -7372.72137151
entropy T*S EENTRO = -0.05072413
eigenvalues EBANDS = -13016.19674270
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12175.66621000 eV
energy without entropy = -12175.61548587 energy(sigma->0) = -12175.64930196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.1117967E+05 (-0.1107775E+04)
number of electron 86.9073158 magnetization 0.9967992
augmentation part 3.0317129 magnetization 1.2533246
Broyden mixing:
rms(total) = 0.77872E+01 rms(broyden)= 0.77865E+01
rms(prec ) = 0.77985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
7.0269 3.9081 2.3487 2.3487 1.3028 1.3028 0.9429 0.9429 0.9331 0.6937
0.6937 0.6806 0.6806 0.6797 0.6194 0.6364 0.6364 0.2391 0.2391 0.2041
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.05416506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.30403942
PAW double counting = 7395.33397108 -7375.11062019
entropy T*S EENTRO = -0.02098968
eigenvalues EBANDS = -1836.93483797
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -995.99503412 eV
energy without entropy = -995.97404444 energy(sigma->0) = -995.98803756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.3234831E+04 (-0.4097853E+04)
number of electron 87.6361706 magnetization 0.9824712
augmentation part 2.7146817 magnetization 5.5995550
Broyden mixing:
rms(total) = 0.48590E+01 rms(broyden)= 0.48579E+01
rms(prec ) = 0.49189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
7.0283 3.9088 2.3494 2.3494 1.2957 1.2957 0.9561 0.9561 0.9280 0.6943
0.6943 0.6994 0.6994 0.6785 0.6160 0.6253 0.6253 0.2389 0.2389 0.1967
0.0002 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.20015702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.12011840
PAW double counting = 7397.37021746 -7377.14554027
entropy T*S EENTRO = -0.06996914
eigenvalues EBANDS = -5071.38851870
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4230.82628099 eV
energy without entropy = -4230.75631185 energy(sigma->0) = -4230.80295794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9426997E+05 (-0.3226208E+04)
number of electron 90.0206664 magnetization 0.9852804
augmentation part 0.6535282 magnetization 38.7617323
Broyden mixing:
rms(total) = 0.25835E+02 rms(broyden)= 0.25833E+02
rms(prec ) = 0.26048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
7.0297 3.9121 2.3522 2.3522 1.3027 1.3027 0.9518 0.9518 0.9459 0.6942
0.6942 0.7000 0.7000 0.6982 0.6113 0.6076 0.6076 0.2278 0.2278 0.2135
0.0006 0.0006 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8527.90345903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.45792279
PAW double counting = 7402.37470416 -7382.14726507
entropy T*S EENTRO = 0.05010188
eigenvalues EBANDS = -99342.11225308
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98500.79268007 eV
energy without entropy = -98500.84278195 energy(sigma->0) = -98500.80938070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2060566E+07 (-0.2149981E+07)
number of electron 89.1360032 magnetization 0.9841660
augmentation part 0.7323243 magnetization 40.4308917
Broyden mixing:
rms(total) = 0.35415E+02 rms(broyden)= 0.35414E+02
rms(prec ) = 0.35602E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
7.0296 3.9118 2.3528 2.3528 1.3079 1.3079 0.9496 0.9496 0.9424 0.6943
0.6943 0.7022 0.7022 0.7018 0.6181 0.5974 0.5974 0.2271 0.2271 0.2171
0.0006 0.0006 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8527.94391526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.45124991
PAW double counting = 7402.13379891 -7381.90639364
entropy T*S EENTRO = -0.03714764
eigenvalues EBANDS = -2159910.32899784
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2159067.14383727 eV
energy without entropy = -2159067.10668963 energy(sigma->0) = -2159067.13145473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1952321E+07 (-0.2061374E+06)
number of electron 89.4453139 magnetization 0.9810146
augmentation part 0.7557350 magnetization 40.7486179
Broyden mixing:
rms(total) = 0.52312E+02 rms(broyden)= 0.52312E+02
rms(prec ) = 0.52426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0418
7.0290 3.9127 2.3522 2.3522 1.3148 1.3148 0.9520 0.9520 0.9226 0.6943
0.6943 0.7120 0.7120 0.6987 0.6175 0.6175 0.5702 0.2273 0.2273 0.2120
0.0005 0.0005 0.0004 0.0004 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8527.95152826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.82055303
PAW double counting = 7402.80240896 -7382.57501762
entropy T*S EENTRO = -0.04775176
eigenvalues EBANDS = -207588.21083833
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206745.67460571 eV
energy without entropy = -206745.62685394 energy(sigma->0) = -206745.65868845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2409159E+06 (-0.2625921E+06)
number of electron 86.9626452 magnetization 0.9826733
augmentation part 0.0623023 magnetization 51.2068427
Broyden mixing:
rms(total) = 0.81941E+02 rms(broyden)= 0.81941E+02
rms(prec ) = 0.82062E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
7.0296 3.9128 2.3539 2.3539 1.3214 1.3214 0.9524 0.9524 0.9108 0.6945
0.6945 0.7181 0.7181 0.6996 0.6229 0.6229 0.5499 0.2268 0.2268 0.2128
0.0005 0.0005 0.0001 0.0003 0.0003 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8527.86903747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.99533986
PAW double counting = 7401.71047987 -7381.48290330
entropy T*S EENTRO = -0.03040147
eigenvalues EBANDS = -448504.38734525
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447661.57629947 eV
energy without entropy = -447661.54589800 energy(sigma->0) = -447661.56616565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3025910E+06 (-0.6454665E+06)
number of electron 87.6438093 magnetization 0.9926722
augmentation part -0.3540358 magnetization 63.4495772
Broyden mixing:
rms(total) = 0.13357E+03 rms(broyden)= 0.13357E+03
rms(prec ) = 0.13366E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
7.0281 3.9163 2.3519 2.3519 1.3357 1.3357 0.9484 0.9484 0.9040 0.6941
0.6941 0.7227 0.7227 0.7043 0.6184 0.6184 0.5172 0.2550 0.2139 0.2139
0.0004 0.0004 0.0003 0.0003 0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.09561442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.81431481
PAW double counting = 7402.71949307 -7382.49266639
entropy T*S EENTRO = 0.00581261
eigenvalues EBANDS = -751094.04410310
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -750252.60519514 eV
energy without entropy = -750252.61100774 energy(sigma->0) = -750252.60713267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.2569947E+06 (-0.4955750E+06)
number of electron 87.0128874 magnetization 1.0017881
augmentation part -0.0819390 magnetization 58.6952183
Broyden mixing:
rms(total) = 0.13451E+03 rms(broyden)= 0.13451E+03
rms(prec ) = 0.13461E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
7.0280 3.9164 2.3522 2.3522 1.3358 1.3358 0.9477 0.9477 0.9036 0.6941
0.6941 0.7225 0.7225 0.7050 0.6188 0.6188 0.5199 0.2574 0.2122 0.2122
0.0006 0.0004 0.0004 0.0003 0.0003 0.0003 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.44047232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.24010562
PAW double counting = 7404.08031440 -7383.85657161
entropy T*S EENTRO = 0.01461951
eigenvalues EBANDS = -494099.46902842
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493257.94346454 eV
energy without entropy = -493257.95808405 energy(sigma->0) = -493257.94833771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.2528576E+06 (-0.2400404E+06)
number of electron 86.9480271 magnetization 1.0025321
augmentation part -0.1131761 magnetization 58.7256766
Broyden mixing:
rms(total) = 0.16635E+03 rms(broyden)= 0.16635E+03
rms(prec ) = 0.16644E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
7.0283 3.9189 2.3540 2.3540 1.3406 1.3406 0.9277 0.9277 0.9037 0.6940
0.6940 0.7520 0.7520 0.6940 0.6242 0.6242 0.4904 0.2466 0.2147 0.2147
0.0008 0.0005 0.0005 0.0003 0.0003 0.0004 0.0004 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.56237541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.06554525
PAW double counting = 7404.65308573 -7384.42979204
entropy T*S EENTRO = 0.01359091
eigenvalues EBANDS = -241241.56058429
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -240400.33296156 eV
energy without entropy = -240400.34655247 energy(sigma->0) = -240400.33749187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1512461E+07 (-0.1572578E+07)
number of electron 86.8955933 magnetization 1.0149966
augmentation part -4.5462968 magnetization 73.0931097
Broyden mixing:
rms(total) = 0.52523E+03 rms(broyden)= 0.52523E+03
rms(prec ) = 0.52527E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
7.0292 3.9205 2.3556 2.3556 1.3442 1.3442 0.9287 0.9287 0.9032 0.6942
0.6942 0.7447 0.7447 0.6995 0.6207 0.6207 0.5089 0.2206 0.2206 0.2196
0.0003 0.0003 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0003 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5563.05932648
-Hartree energ DENC = -8528.56581746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.12059979
PAW double counting = 7404.67995298 -7384.45658527
entropy T*S EENTRO = -0.02608537
eigenvalues EBANDS = -1753702.17794451
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752860.93831156 eV
energy without entropy = -1752860.91222619 energy(sigma->0) = -1752860.92961643
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 15 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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