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 13:03:54
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.812 0.391 0.590- 3 1.04 2 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 0.517 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 1.43
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 21 1.10 20 1.10 31 1.87
31 0.406 0.461 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 0.187 0.518 0.594- 26 1.42 32 1.66
35 0.416 0.476 0.425- 27 1.43 31 1.66
36 0.440 0.364 0.566- 28 1.43 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)
0.811734260 0.391119930 0.589651610
0.828563240 0.421226530 0.648119170
0.851269170 0.402111640 0.546138420
0.142608980 0.520098020 0.363688930
0.194685370 0.616964630 0.372309400
0.214030430 0.532074960 0.293107060
0.101107960 0.556449550 0.656931380
0.142939160 0.644761220 0.599873270
0.097436010 0.562348210 0.538123760
0.412047670 0.438381960 0.293857070
0.409275750 0.347426480 0.371002030
0.337062330 0.417002890 0.355795520
0.516604850 0.273125510 0.572911570
0.524122000 0.350095960 0.482600610
0.542017190 0.385348810 0.594192520
0.239087290 0.695646130 0.505063650
0.294868510 0.671154110 0.593473360
0.321811090 0.660522760 0.480829190
0.432981910 0.620999600 0.558870100
0.441287450 0.558350690 0.659313000
0.504426180 0.552813070 0.575878800
0.315019600 0.451042050 0.641378070
0.299286490 0.382412940 0.548400590
0.316412260 0.449675760 0.567784360
0.194668590 0.544255420 0.360715640
0.129866490 0.573284420 0.596710380
0.392216470 0.416336790 0.358616530
0.509112070 0.342888290 0.552906440
0.279303820 0.650256850 0.526249420
0.450105480 0.557204130 0.586877740
0.406280590 0.460503080 0.534222370
0.252806430 0.530220430 0.526349140
0.235389060 0.497578320 0.422888560
0.187476050 0.517873530 0.594013430
0.416100460 0.476366170 0.425294730
0.440245390 0.364406120 0.565771810
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)
0.81173426 0.39111993 0.58965161
0.82856324 0.42122653 0.64811917
0.85126917 0.40211164 0.54613842
0.14260898 0.52009802 0.36368893
0.19468537 0.61696463 0.37230940
0.21403043 0.53207496 0.29310706
0.10110796 0.55644955 0.65693138
0.14293916 0.64476122 0.59987327
0.09743601 0.56234821 0.53812376
0.41204767 0.43838196 0.29385707
0.40927575 0.34742648 0.37100203
0.33706233 0.41700289 0.35579552
0.51660485 0.27312551 0.57291157
0.52412200 0.35009596 0.48260061
0.54201719 0.38534881 0.59419252
0.23908729 0.69564613 0.50506365
0.29486851 0.67115411 0.59347336
0.32181109 0.66052276 0.48082919
0.43298191 0.62099960 0.55887010
0.44128745 0.55835069 0.65931300
0.50442618 0.55281307 0.57587880
0.31501960 0.45104205 0.64137807
0.29928649 0.38241294 0.54840059
0.31641226 0.44967576 0.56778436
0.19466859 0.54425542 0.36071564
0.12986649 0.57328442 0.59671038
0.39221647 0.41633679 0.35861653
0.50911207 0.34288829 0.55290644
0.27930382 0.65025685 0.52624942
0.45010548 0.55720413 0.58687774
0.40628059 0.46050308 0.53422237
0.25280643 0.53022043 0.52634914
0.23538906 0.49757832 0.42288856
0.18747605 0.51787353 0.59401343
0.41610046 0.47636617 0.42529473
0.44024539 0.36440612 0.56577181
position of ions in cartesian coordinates (Angst):
16.23468520 5.86679895 8.84477415
16.57126480 6.31839795 9.72178755
17.02538340 6.03167460 8.19207630
2.85217960 7.80147030 5.45533395
3.89370740 9.25446945 5.58464100
4.28060860 7.98112440 4.39660590
2.02215920 8.34674325 9.85397070
2.85878320 9.67141830 8.99809905
1.94872020 8.43522315 8.07185640
8.24095340 6.57572940 4.40785605
8.18551500 5.21139720 5.56503045
6.74124660 6.25504335 5.33693280
10.33209700 4.09688265 8.59367355
10.48244000 5.25143940 7.23900915
10.84034380 5.78023215 8.91288780
4.78174580 10.43469195 7.57595475
5.89737020 10.06731165 8.90210040
6.43622180 9.90784140 7.21243785
8.65963820 9.31499400 8.38305150
8.82574900 8.37526035 9.88969500
10.08852360 8.29219605 8.63818200
6.30039200 6.76563075 9.62067105
5.98572980 5.73619410 8.22600885
6.32824520 6.74513640 8.51676540
3.89337180 8.16383130 5.41073460
2.59732980 8.59926630 8.95065570
7.84432940 6.24505185 5.37924795
10.18224140 5.14332435 8.29359660
5.58607640 9.75385275 7.89374130
9.00210960 8.35806195 8.80316610
8.12561180 6.90754620 8.01333555
5.05612860 7.95330645 7.89523710
4.70778120 7.46367480 6.34332840
3.74952100 7.76810295 8.91020145
8.32200920 7.14549255 6.37942095
8.80490780 5.46609180 8.48657715
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 541228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4072. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2535
Maximum index for augmentation-charges 2261 (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) : 0.6214359E+03 (-0.2139586E+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 = 5560.77583001
-Hartree energ DENC = -8125.86428766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04027085
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00138964
eigenvalues EBANDS = -610.67315856
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.43586760 eV
energy without entropy = 621.43725724 energy(sigma->0) = 621.43633081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5405550E+03 (-0.4854146E+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 = 5560.77583001
-Hartree energ DENC = -8125.86428766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04027085
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01344641
eigenvalues EBANDS = -1151.24302807
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.88083414 eV
energy without entropy = 80.86738773 energy(sigma->0) = 80.87635201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2285775E+03 (-0.2268567E+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 = 5560.77583001
-Hartree energ DENC = -8125.86428766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04027085
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00317851
eigenvalues EBANDS = -1379.81030555
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.69671124 eV
energy without entropy = -147.69988975 energy(sigma->0) = -147.69777074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2157526E+02 (-0.2142809E+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 = 5560.77583001
-Hartree energ DENC = -8125.86428766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04027085
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01355720
eigenvalues EBANDS = -1401.39594873
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.27197574 eV
energy without entropy = -169.28553294 energy(sigma->0) = -169.27649480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4669730E+00 (-0.4656968E+00)
number of electron 86.9999970 magnetization 30.9695110
augmentation part 4.2630369 magnetization 30.1114461
Broyden mixing:
rms(total) = 0.41828E+01 rms(broyden)= 0.41803E+01
rms(prec ) = 0.43556E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8125.86428766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04027085
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01399137
eigenvalues EBANDS = -1401.86335587
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.73894871 eV
energy without entropy = -169.75294008 energy(sigma->0) = -169.74361250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.9841795E+02 (-0.2404656E+02)
number of electron 86.9999977 magnetization 26.4592866
augmentation part 3.8623661 magnetization 25.1548835
Broyden mixing:
rms(total) = 0.20295E+01 rms(broyden)= 0.20284E+01
rms(prec ) = 0.21136E+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 = 5560.77583001
-Hartree energ DENC = -8328.32737227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.60803707
PAW double counting = 4237.77360339 -4217.29802134
entropy T*S EENTRO = 0.01660181
eigenvalues EBANDS = -1195.29792085
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.32100037 eV
energy without entropy = -71.33760218 energy(sigma->0) = -71.32653431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5022453E+02 (-0.4024701E+01)
number of electron 86.9999979 magnetization 22.4612470
augmentation part 3.5869652 magnetization 21.2268417
Broyden mixing:
rms(total) = 0.12842E+01 rms(broyden)= 0.12839E+01
rms(prec ) = 0.13226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
1.0463 0.7826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8433.12501606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.65966556
PAW double counting = 5748.20909678 -5728.47498475
entropy T*S EENTRO = 0.01651788
eigenvalues EBANDS = -1104.03488340
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.54553218 eV
energy without entropy = -121.56205006 energy(sigma->0) = -121.55103814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1491053E+02 (-0.6387928E+00)
number of electron 86.9999979 magnetization 16.9125176
augmentation part 3.5711016 magnetization 15.7531819
Broyden mixing:
rms(total) = 0.82322E+00 rms(broyden)= 0.82315E+00
rms(prec ) = 0.84700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
1.7143 1.1171 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8472.73852967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.81062795
PAW double counting = 6657.03025251 -6637.17296848
entropy T*S EENTRO = 0.01882815
eigenvalues EBANDS = -1070.60834689
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45606462 eV
energy without entropy = -136.47489277 energy(sigma->0) = -136.46234067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2864469E+02 (-0.1236103E+01)
number of electron 86.9999979 magnetization 13.7527017
augmentation part 3.5856084 magnetization 12.6538620
Broyden mixing:
rms(total) = 0.40764E+00 rms(broyden)= 0.40748E+00
rms(prec ) = 0.41768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
2.2076 1.3120 0.7648 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8509.35024001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.58167007
PAW double counting = 7480.25029509 -7460.22412390
entropy T*S EENTRO = 0.02616617
eigenvalues EBANDS = -1042.58859564
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.10075641 eV
energy without entropy = -165.12692258 energy(sigma->0) = -165.10947847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1159839E+02 (-0.5637722E+00)
number of electron 86.9999979 magnetization 10.3410452
augmentation part 3.5578710 magnetization 9.2628467
Broyden mixing:
rms(total) = 0.31008E+00 rms(broyden)= 0.30995E+00
rms(prec ) = 0.31869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
1.9050 1.9050 0.8349 0.8349 0.6190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8523.79329643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.98697989
PAW double counting = 7636.95278885 -7616.87883574
entropy T*S EENTRO = 0.03240516
eigenvalues EBANDS = -1032.20325921
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.69914567 eV
energy without entropy = -176.73155083 energy(sigma->0) = -176.70994739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6967295E+01 (-0.3389504E+00)
number of electron 86.9999979 magnetization 6.4488085
augmentation part 3.5340106 magnetization 5.4182493
Broyden mixing:
rms(total) = 0.21031E+00 rms(broyden)= 0.21023E+00
rms(prec ) = 0.21580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
2.5823 2.5823 1.1529 0.8835 0.7078 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.55673308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.62859553
PAW double counting = 7541.92172484 -7521.77273669
entropy T*S EENTRO = 0.02996518
eigenvalues EBANDS = -1032.12132855
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.66644096 eV
energy without entropy = -183.69640613 energy(sigma->0) = -183.67642935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4619645E+01 (-0.2321676E+00)
number of electron 86.9999979 magnetization 5.0569954
augmentation part 3.5267828 magnetization 4.0898387
Broyden mixing:
rms(total) = 0.13966E+00 rms(broyden)= 0.13950E+00
rms(prec ) = 0.14453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
3.0300 2.4950 1.2221 0.7786 0.6376 0.7627 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8526.88650912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77931559
PAW double counting = 7458.49463390 -7438.25722625
entropy T*S EENTRO = 0.02838867
eigenvalues EBANDS = -1031.64876066
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.28608606 eV
energy without entropy = -188.31447472 energy(sigma->0) = -188.29554895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1059099E+01 (-0.2371080E-01)
number of electron 86.9999979 magnetization 3.3685337
augmentation part 3.5246239 magnetization 2.3954570
Broyden mixing:
rms(total) = 0.90746E-01 rms(broyden)= 0.90722E-01
rms(prec ) = 0.94425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
4.2854 2.2946 1.3451 0.8401 0.8401 0.8539 0.6210 0.7525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8528.05116262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.85660597
PAW double counting = 7433.42466663 -7413.18690619
entropy T*S EENTRO = 0.03429262
eigenvalues EBANDS = -1030.62675336
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.34518514 eV
energy without entropy = -189.37947776 energy(sigma->0) = -189.35661601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1074891E+01 (-0.2307081E-01)
number of electron 86.9999979 magnetization 2.7790735
augmentation part 3.5302988 magnetization 1.8331853
Broyden mixing:
rms(total) = 0.71701E-01 rms(broyden)= 0.71568E-01
rms(prec ) = 0.76304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
4.6023 2.1068 1.7636 0.9533 0.9533 0.7122 0.7122 0.6179 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8527.58068054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.74514855
PAW double counting = 7390.63900128 -7370.39448387
entropy T*S EENTRO = 0.03283848
eigenvalues EBANDS = -1031.06597232
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.42007662 eV
energy without entropy = -190.45291510 energy(sigma->0) = -190.43102278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3302242E+00 (-0.4742345E-02)
number of electron 86.9999979 magnetization 1.9267666
augmentation part 3.5286780 magnetization 1.0016382
Broyden mixing:
rms(total) = 0.43769E-01 rms(broyden)= 0.43710E-01
rms(prec ) = 0.46131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
5.3759 1.9929 1.9929 1.1331 0.9457 0.9457 0.7185 0.7185 0.6829 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8528.30172875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.45268372
PAW double counting = 7389.63539857 -7369.40669866
entropy T*S EENTRO = 0.03480430
eigenvalues EBANDS = -1030.36883177
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.75030078 eV
energy without entropy = -190.78510507 energy(sigma->0) = -190.76190221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.6088970E+00 (-0.4221819E-02)
number of electron 86.9999979 magnetization 1.4395036
augmentation part 3.5260599 magnetization 0.5267230
Broyden mixing:
rms(total) = 0.29420E-01 rms(broyden)= 0.29387E-01
rms(prec ) = 0.31334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
5.8602 2.3415 2.3415 1.3225 1.0867 0.7022 0.7022 0.8869 0.7720 0.6260
0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8527.74256575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.78684233
PAW double counting = 7370.61398963 -7350.38992150
entropy T*S EENTRO = 0.03494261
eigenvalues EBANDS = -1030.86655691
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.35919779 eV
energy without entropy = -191.39414039 energy(sigma->0) = -191.37084532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3664811E+00 (-0.1535006E-02)
number of electron 86.9999979 magnetization 1.2140667
augmentation part 3.5235681 magnetization 0.3132907
Broyden mixing:
rms(total) = 0.16037E-01 rms(broyden)= 0.15988E-01
rms(prec ) = 0.17341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
6.3043 2.5332 2.5332 1.4006 0.9647 0.9647 0.6901 0.6901 0.9276 0.7593
0.6327 0.6327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8527.67417156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43980103
PAW double counting = 7380.43863922 -7360.22026186
entropy T*S EENTRO = 0.03502590
eigenvalues EBANDS = -1030.94878344
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.72567890 eV
energy without entropy = -191.76070480 energy(sigma->0) = -191.73735420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1935084E+00 (-0.3810687E-03)
number of electron 86.9999979 magnetization 1.0630840
augmentation part 3.5250394 magnetization 0.1700349
Broyden mixing:
rms(total) = 0.93019E-02 rms(broyden)= 0.92882E-02
rms(prec ) = 0.10205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6220
6.6570 2.9453 2.3720 1.3497 1.3497 1.3364 0.6896 0.6896 0.8552 0.8552
0.7140 0.6508 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8527.06434752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.21756372
PAW double counting = 7381.28011827 -7361.05839331
entropy T*S EENTRO = 0.03517900
eigenvalues EBANDS = -1031.53337928
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.91918731 eV
energy without entropy = -191.95436630 energy(sigma->0) = -191.93091364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1431389E+00 (-0.3151902E-03)
number of electron 86.9999979 magnetization 1.0203845
augmentation part 3.5265524 magnetization 0.1311228
Broyden mixing:
rms(total) = 0.61584E-02 rms(broyden)= 0.61457E-02
rms(prec ) = 0.68611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
6.8533 3.4717 2.1039 2.1039 1.4360 0.9489 0.9489 0.6874 0.6874 0.8367
0.8367 0.6576 0.6576 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8526.37921253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.04720066
PAW double counting = 7385.10594481 -7364.87932790
entropy T*S EENTRO = 0.03519260
eigenvalues EBANDS = -1032.19619571
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.06232625 eV
energy without entropy = -192.09751885 energy(sigma->0) = -192.07405712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6065586E-01 (-0.8205631E-04)
number of electron 86.9999979 magnetization 1.0062919
augmentation part 3.5257416 magnetization 0.1173634
Broyden mixing:
rms(total) = 0.29897E-02 rms(broyden)= 0.29865E-02
rms(prec ) = 0.35731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
6.9572 3.7096 2.2216 2.2216 1.4587 1.0255 1.0255 0.6908 0.6908 0.9063
0.9063 0.7322 0.7014 0.6241 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8526.28215862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99175301
PAW double counting = 7389.90079049 -7369.67432081
entropy T*S EENTRO = 0.03518531
eigenvalues EBANDS = -1032.29830330
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12298211 eV
energy without entropy = -192.15816742 energy(sigma->0) = -192.13471055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1176548E-01 (-0.3532954E-04)
number of electron 86.9999979 magnetization 1.0011653
augmentation part 3.5249381 magnetization 0.1118785
Broyden mixing:
rms(total) = 0.16714E-02 rms(broyden)= 0.16672E-02
rms(prec ) = 0.21418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6104
7.0084 3.8384 2.3253 2.3253 1.3813 1.0261 1.0261 0.6919 0.6919 0.9558
0.9558 0.8096 0.8096 0.6730 0.6241 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8526.20751045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98113655
PAW double counting = 7390.71697643 -7370.49109227
entropy T*S EENTRO = 0.03519141
eigenvalues EBANDS = -1032.37352108
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13474759 eV
energy without entropy = -192.16993900 energy(sigma->0) = -192.14647806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2730657E-02 (-0.6578467E-05)
number of electron 86.9999979 magnetization 0.9989661
augmentation part 3.5250244 magnetization 0.1091970
Broyden mixing:
rms(total) = 0.10885E-02 rms(broyden)= 0.10878E-02
rms(prec ) = 0.14958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6183
7.0325 3.9716 2.3881 2.3881 1.5029 1.5029 0.9968 0.9968 0.6912 0.6912
0.9783 0.8674 0.8674 0.7326 0.6600 0.6218 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8526.09986908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97485312
PAW double counting = 7390.04209447 -7369.81599128
entropy T*S EENTRO = 0.03520238
eigenvalues EBANDS = -1032.47783967
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13747825 eV
energy without entropy = -192.17268063 energy(sigma->0) = -192.14921238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1174751E-02 (-0.6810425E-05)
number of electron 86.9999979 magnetization 0.9984308
augmentation part 3.5251785 magnetization 0.1081506
Broyden mixing:
rms(total) = 0.53810E-03 rms(broyden)= 0.53698E-03
rms(prec ) = 0.86775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
7.0491 4.1154 2.4806 2.4806 1.6309 1.6309 1.0196 1.0196 1.0533 0.6917
0.6917 0.8358 0.8358 0.8349 0.7151 0.6636 0.6216 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.99880130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97120467
PAW double counting = 7389.43517168 -7369.20925058
entropy T*S EENTRO = 0.03521125
eigenvalues EBANDS = -1032.57626053
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13865300 eV
energy without entropy = -192.17386425 energy(sigma->0) = -192.15039008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2253060E-03 (-0.1672329E-05)
number of electron 86.9999979 magnetization 0.9991269
augmentation part 3.5252105 magnetization 0.1085585
Broyden mixing:
rms(total) = 0.39257E-03 rms(broyden)= 0.39187E-03
rms(prec ) = 0.64695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6081
7.0492 4.2034 2.5462 2.5462 1.7642 1.7642 1.0286 1.0286 0.6915 0.6915
1.0630 1.0630 0.8930 0.8930 0.7637 0.6751 0.6544 0.6173 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.94917222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96968120
PAW double counting = 7389.11491588 -7368.88911089
entropy T*S EENTRO = 0.03521555
eigenvalues EBANDS = -1032.62447963
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13887831 eV
energy without entropy = -192.17409385 energy(sigma->0) = -192.15061682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3948752E-03 (-0.1815148E-05)
number of electron 86.9999979 magnetization 0.9998486
augmentation part 3.5252187 magnetization 0.1089404
Broyden mixing:
rms(total) = 0.27215E-03 rms(broyden)= 0.27098E-03
rms(prec ) = 0.41558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
7.0466 4.3480 2.7878 2.3880 2.3880 1.6246 1.2398 1.2398 1.0213 1.0213
0.6915 0.6915 0.8812 0.8812 0.8560 0.7415 0.6818 0.6421 0.6177 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.89628555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96798981
PAW double counting = 7388.79403844 -7368.56839693
entropy T*S EENTRO = 0.03521983
eigenvalues EBANDS = -1032.67591059
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13927318 eV
energy without entropy = -192.17449301 energy(sigma->0) = -192.15101312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2895634E-03 (-0.7235130E-06)
number of electron 86.9999979 magnetization 0.9998994
augmentation part 3.5252151 magnetization 0.1089044
Broyden mixing:
rms(total) = 0.19661E-03 rms(broyden)= 0.19597E-03
rms(prec ) = 0.28073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
7.0516 4.4967 3.1196 2.4419 2.4419 1.4761 1.4761 1.0219 1.0219 1.1181
1.1181 0.6916 0.6916 0.9836 0.8396 0.8396 0.7297 0.6703 0.6255 0.6255
0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.87567067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96741855
PAW double counting = 7388.80288564 -7368.57733086
entropy T*S EENTRO = 0.03522051
eigenvalues EBANDS = -1032.69615772
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13956274 eV
energy without entropy = -192.17478326 energy(sigma->0) = -192.15130291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2043123E-03 (-0.4122123E-06)
number of electron 86.9999982 magnetization 0.9999668
augmentation part 3.5252192 magnetization 0.1090534
Broyden mixing:
rms(total) = 0.11791E-03 rms(broyden)= 0.11757E-03
rms(prec ) = 0.17394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
7.0506 4.7813 3.4877 2.5069 2.5069 1.6998 1.6998 1.1974 1.1974 1.0179
1.0179 0.6916 0.6916 0.9788 0.8736 0.8736 0.8049 0.7222 0.6668 0.6225
0.6225 0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.86544040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96674188
PAW double counting = 7388.86979794 -7368.64423368
entropy T*S EENTRO = 0.03521988
eigenvalues EBANDS = -1032.70592448
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13976706 eV
energy without entropy = -192.17498693 energy(sigma->0) = -192.15150702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.9482777E-02 (-0.9374194E-02)
number of electron 86.9999979 magnetization 0.9999729
augmentation part 3.5245204 magnetization 0.1084336
Broyden mixing:
rms(total) = 0.12760E-01 rms(broyden)= 0.12758E-01
rms(prec ) = 0.12773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
7.0506 4.7806 3.4874 2.5063 2.5063 1.7001 1.7001 1.1979 1.1979 1.0179
1.0179 0.6916 0.6916 0.9788 0.8739 0.8739 0.8044 0.7221 0.6670 0.6225
0.6225 0.6130 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.86232935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96633704
PAW double counting = 7388.93700301 -7368.71143231
entropy T*S EENTRO = 0.03522104
eigenvalues EBANDS = -1032.71812107
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14924983 eV
energy without entropy = -192.18447088 energy(sigma->0) = -192.16099018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8693850E+06 (-0.8693788E+06)
number of electron 87.1568276 magnetization 0.9994484
augmentation part 2.4065469 magnetization -5.4822710
Broyden mixing:
rms(total) = 0.15848E+02 rms(broyden)= 0.15847E+02
rms(prec ) = 0.15906E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
7.0503 4.7903 3.4988 2.5094 2.5094 1.6913 1.6913 1.1944 1.1944 1.0179
1.0179 0.6916 0.6916 0.9923 0.8727 0.8727 0.7992 0.7236 0.6652 0.6213
0.6213 0.6139 0.0009 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.86230185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96634200
PAW double counting = 7388.93289125 -7368.70732126
entropy T*S EENTRO = -0.06136448
eigenvalues EBANDS = -870417.62945263
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869577.15713514 eV
energy without entropy = -869577.09577066 energy(sigma->0) = -869577.13668032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.8364598E+06 (-0.3363302E+05)
number of electron 87.5770031 magnetization 0.9989043
augmentation part 2.4507210 magnetization -4.8570202
Broyden mixing:
rms(total) = 0.25066E+02 rms(broyden)= 0.25065E+02
rms(prec ) = 0.25103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
7.0503 4.7923 3.5024 2.5089 2.5089 1.6906 1.6906 1.1935 1.1935 1.0179
1.0179 0.6916 0.6916 0.9931 0.8724 0.8724 0.8005 0.7234 0.6645 0.6212
0.6212 0.6137 0.0008 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.79828737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.99479585
PAW double counting = 7392.67416005 -7372.44762952
entropy T*S EENTRO = -0.02731946
eigenvalues EBANDS = -33958.98295212
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33117.38316076 eV
energy without entropy = -33117.35584130 energy(sigma->0) = -33117.37405428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.3140357E+05 (-0.5210899E+03)
number of electron 88.8831582 magnetization 1.0078120
augmentation part 2.1925632 magnetization -9.1539029
Broyden mixing:
rms(total) = 0.17233E+02 rms(broyden)= 0.17232E+02
rms(prec ) = 0.17290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
7.0503 4.7920 3.5026 2.5072 2.5072 1.6914 1.6914 1.1934 1.1934 1.0180
1.0180 0.6916 0.6916 0.9959 0.8724 0.8724 0.7996 0.7229 0.6649 0.6206
0.6206 0.6150 0.0006 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.81849236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.79790691
PAW double counting = 7393.22395996 -7372.99738858
entropy T*S EENTRO = -0.07376921
eigenvalues EBANDS = -2555.15408202
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1713.81779349 eV
energy without entropy = -1713.74402428 energy(sigma->0) = -1713.79320375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1720806E+05 (-0.2706871E+04)
number of electron 89.7463339 magnetization 1.0075410
augmentation part 1.0387251 magnetization -24.6470861
Broyden mixing:
rms(total) = 0.51898E+02 rms(broyden)= 0.51898E+02
rms(prec ) = 0.51959E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
7.0503 4.7918 3.5053 2.5078 2.5078 1.6934 1.6934 1.1918 1.1918 1.0178
1.0178 0.6916 0.6916 1.0008 0.8717 0.8717 0.7986 0.7222 0.6652 0.6206
0.6206 0.6152 0.0008 0.0005 0.0004 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.64473215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.27787539
PAW double counting = 7389.85929019 -7369.63134392
entropy T*S EENTRO = 0.02167598
eigenvalues EBANDS = -19763.96440651
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18921.87756921 eV
energy without entropy = -18921.89924519 energy(sigma->0) = -18921.88479454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4547490E+06 (-0.4662888E+06)
number of electron 88.4836285 magnetization 1.0074620
augmentation part 0.5516135 magnetization -33.9204481
Broyden mixing:
rms(total) = 0.81992E+02 rms(broyden)= 0.81992E+02
rms(prec ) = 0.82072E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
7.0502 4.7915 3.5050 2.5091 2.5091 1.6939 1.6939 1.1915 1.1915 1.0178
1.0178 0.6916 0.6916 1.0001 0.8717 0.8717 0.7989 0.7221 0.6655 0.6206
0.6206 0.6156 0.0010 0.0005 0.0003 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.70212658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.08732100
PAW double counting = 7390.29445602 -7370.06665819
entropy T*S EENTRO = -0.01802191
eigenvalues EBANDS = -474513.71632594
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -473670.91728378 eV
energy without entropy = -473670.89926188 energy(sigma->0) = -473670.91127648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2822957E+06 (-0.1886264E+06)
number of electron 87.7579159 magnetization 1.0074016
augmentation part 0.0536492 magnetization -47.7587814
Broyden mixing:
rms(total) = 0.11258E+03 rms(broyden)= 0.11258E+03
rms(prec ) = 0.11266E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
7.0501 4.7984 3.5179 2.5076 2.5076 1.6904 1.6904 1.0180 1.0180 1.1895
1.1895 0.6916 0.6916 1.0055 0.8712 0.8712 0.7999 0.7194 0.6658 0.6182
0.6182 0.6182 0.0009 0.0008 0.0008 0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.70647195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.30506128
PAW double counting = 7390.36956310 -7370.14178919
entropy T*S EENTRO = -0.03149858
eigenvalues EBANDS = -192217.20694005
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191375.20800357 eV
energy without entropy = -191375.17650500 energy(sigma->0) = -191375.19750405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2058881E+06 (-0.3908508E+06)
number of electron 87.7542828 magnetization 0.9994915
augmentation part -0.5066805 magnetization -57.5463794
Broyden mixing:
rms(total) = 0.15633E+03 rms(broyden)= 0.15633E+03
rms(prec ) = 0.15641E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
7.0502 4.7985 3.5185 2.5070 2.5070 1.6903 1.6903 1.0180 1.0180 1.1898
1.1898 0.6916 0.6916 1.0044 0.8713 0.8713 0.8002 0.7192 0.6658 0.6180
0.6180 0.6184 0.0009 0.0008 0.0008 0.0001 0.0001 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8525.70069216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.09855097
PAW double counting = 7389.92736778 -7369.69957476
entropy T*S EENTRO = -0.02767639
eigenvalues EBANDS = -398105.08341701
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397263.28136976 eV
energy without entropy = -397263.25369338 energy(sigma->0) = -397263.27214430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2231585E+06 (-0.5946564E+06)
number of electron 88.0429968 magnetization 1.2334789
augmentation part -187.2627736 magnetization -248.5244314
Broyden mixing:
rms(total) = 0.24487E+04 rms(broyden)= 0.24487E+04
rms(prec ) = 0.24489E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
7.0502 4.7984 3.5186 2.5070 2.5070 1.6903 1.6903 1.1899 1.1899 1.0180
1.0180 0.6916 0.6916 1.0046 0.8714 0.8714 0.8000 0.7191 0.6659 0.6179
0.6179 0.6185 0.0009 0.0008 0.0008 0.0001 0.0001 0.0001 0.0000 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5560.77583001
-Hartree energ DENC = -8526.46028108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.16966935
PAW double counting = 7399.80135119 -7379.57308937
entropy T*S EENTRO = 0.01940920
eigenvalues EBANDS = -621262.93908075
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -620421.77794965 eV
energy without entropy = -620421.79735886 energy(sigma->0) = -620421.78441939
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 5 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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