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 2024.09.01 14:58:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
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 = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 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
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
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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.919 0.538 0.066- 19 2.30 3 2.42 14 2.43
2 0.849 0.307 0.387- 20 2.30 13 2.33 4 2.34 24 2.47
3 0.120 0.459 0.160- 8 2.34 17 2.37 7 2.39 1 2.42
4 0.134 0.311 0.312- 2 2.34 7 2.36 8 2.37 18 2.46
5 0.804 0.336 0.010- 14 2.37 10 2.37 7 2.38 23 2.39
6 0.934 0.458 0.503- 8 2.36 9 2.37 24 2.38 13 2.40
7 0.084 0.343 0.104- 21 2.35 4 2.36 5 2.38 3 2.39
8 0.159 0.428 0.366- 3 2.34 6 2.36 22 2.36 4 2.37
9 0.965 0.575 0.554- 27 2.31 11 2.35 6 2.37
10 0.763 0.257 0.848- 5 2.37 28 2.38 12 2.39 31 2.45
11 0.177 0.543 0.700- 35 1.52 25 2.31 16 2.34 9 2.35
12 0.001 0.230 0.714- 26 2.36 10 2.39 15 2.53
13 0.906 0.345 0.586- 31 2.30 2 2.33 15 2.38 6 2.40
14 0.846 0.446 0.925- 16 2.37 5 2.37 32 2.42 1 2.43
15 0.164 0.342 0.708- 29 2.36 13 2.38 16 2.39 26 2.49 12 2.53
16 0.114 0.446 0.817- 30 2.31 11 2.34 14 2.37 15 2.39
17 0.423 0.454 0.116- 19 2.30 30 2.31 3 2.37 23 2.46
18 0.331 0.237 0.430- 20 2.33 29 2.41 4 2.46
19 0.702 0.483 0.174- 1 2.30 17 2.30 24 2.34
20 0.565 0.286 0.326- 2 2.30 18 2.33 23 2.37
21 0.325 0.315 0.980- 26 2.34 7 2.35 23 2.36 30 2.37
22 0.441 0.430 0.453- 25 2.31 29 2.35 8 2.36 24 2.38
23 0.542 0.338 0.130- 21 2.36 20 2.37 5 2.39 17 2.46
24 0.720 0.421 0.358- 19 2.34 6 2.38 22 2.38 2 2.47
25 0.435 0.509 0.610- 33 1.69 11 2.31 22 2.31 32 2.52 27 2.62
26 0.269 0.239 0.820- 21 2.34 12 2.36 28 2.41 15 2.49
27 0.721 0.572 0.679- 34 1.65 33 1.68 9 2.31 25 2.62
28 0.540 0.219 0.712- 10 2.38 26 2.41 31 2.53
29 0.398 0.330 0.568- 22 2.35 15 2.36 18 2.41 31 2.41
30 0.381 0.428 0.911- 17 2.31 16 2.31 32 2.35 21 2.37
31 0.652 0.339 0.698- 13 2.30 32 2.36 29 2.41 10 2.45 28 2.53
32 0.612 0.451 0.775- 30 2.35 31 2.36 14 2.42 25 2.52
33 0.552 0.581 0.582- 27 1.68 25 1.69
34 0.665 0.614 0.804- 36 0.98 27 1.65
35 0.245 0.598 0.786- 11 1.52
36 0.734 0.605 0.879- 34 0.98
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.918867400 0.538142690 0.066428150
0.848723110 0.307274850 0.386838800
0.120461720 0.459001150 0.160309050
0.134221390 0.311072100 0.311592150
0.804153950 0.336340310 0.010487870
0.933531790 0.458237440 0.503107970
0.083920680 0.342507340 0.104150120
0.159084240 0.427530390 0.366384580
0.965339340 0.574965850 0.554396450
0.762748030 0.257032300 0.847811990
0.176569140 0.542917830 0.700336030
0.001110440 0.229759600 0.714198950
0.905770500 0.345442020 0.586027490
0.845816040 0.446347070 0.925340930
0.163582670 0.341924400 0.707792620
0.113979880 0.445721510 0.816825870
0.422674560 0.453863880 0.116377020
0.331231430 0.237093840 0.429754970
0.702225280 0.482966450 0.173935130
0.565352420 0.286350280 0.326485150
0.325261560 0.315442390 0.980417440
0.440804340 0.429756610 0.453468120
0.542024930 0.338160300 0.129788900
0.720146910 0.421291960 0.358270010
0.435371800 0.509164840 0.610297400
0.269218750 0.239227900 0.819957720
0.721083970 0.572288180 0.678507420
0.539739200 0.218866890 0.711983450
0.397549950 0.329599670 0.567772930
0.380839880 0.427743360 0.910890120
0.651873290 0.339492660 0.697925430
0.612265340 0.450564940 0.775205120
0.551526920 0.580791700 0.581755360
0.665068690 0.614196360 0.804310320
0.245270520 0.597809810 0.785601470
0.733653550 0.604657220 0.878637930
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: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108
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 = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.134E-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 = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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 37
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.91886740 0.53814269 0.06642815
0.84872311 0.30727485 0.38683880
0.12046172 0.45900115 0.16030905
0.13422139 0.31107210 0.31159215
0.80415395 0.33634031 0.01048787
0.93353179 0.45823744 0.50310797
0.08392068 0.34250734 0.10415012
0.15908424 0.42753039 0.36638458
0.96533934 0.57496585 0.55439645
0.76274803 0.25703230 0.84781199
0.17656914 0.54291783 0.70033603
0.00111044 0.22975960 0.71419895
0.90577050 0.34544202 0.58602749
0.84581604 0.44634707 0.92534093
0.16358267 0.34192440 0.70779262
0.11397988 0.44572151 0.81682587
0.42267456 0.45386388 0.11637702
0.33123143 0.23709384 0.42975497
0.70222528 0.48296645 0.17393513
0.56535242 0.28635028 0.32648515
0.32526156 0.31544239 0.98041744
0.44080434 0.42975661 0.45346812
0.54202493 0.33816030 0.12978890
0.72014691 0.42129196 0.35827001
0.43537180 0.50916484 0.61029740
0.26921875 0.23922790 0.81995772
0.72108397 0.57228818 0.67850742
0.53973920 0.21886689 0.71198345
0.39754995 0.32959967 0.56777293
0.38083988 0.42774336 0.91089012
0.65187329 0.33949266 0.69792543
0.61226534 0.45056494 0.77520512
0.55152692 0.58079170 0.58175536
0.66506869 0.61419636 0.80431032
0.24527052 0.59780981 0.78560147
0.73365355 0.60465722 0.87863793
position of ions in cartesian coordinates (Angst):
7.04137277 10.58155353 0.71989913
6.50385006 6.04197610 4.19227265
0.92311021 9.02538551 1.73731086
1.02855193 6.11664181 3.37680514
6.16231213 6.61349315 0.11365977
7.15374746 9.01036861 5.45231188
0.64309256 6.73475608 1.12870193
1.21907844 8.40657281 3.97060495
7.39749190 11.30561101 6.00813847
5.84501443 5.05405182 9.18795897
1.35306698 10.67544758 7.58972364
0.00850941 4.51778599 7.73995971
6.94100992 6.79246098 6.35093228
6.48157290 8.77656707 10.02816025
1.25355036 6.72329367 7.67053265
0.87343922 8.76426662 8.85215433
3.23899742 8.92437086 1.26120802
2.53825957 4.66199989 4.65736635
5.38122254 9.49661760 1.88498023
4.33235213 5.63053419 3.53820446
2.49251186 6.20257526 10.62503871
3.37792774 8.45034720 4.91435192
4.15359124 6.64927979 1.40655605
5.51855779 8.28390594 3.88266525
3.33629764 10.01175917 6.61395160
2.06305020 4.70396212 8.88609500
5.52573857 11.25295971 7.35316132
4.13607546 4.30360154 7.71594976
3.04646502 6.48095127 6.15310286
2.91841408 8.41076046 9.87155306
4.99537021 6.67547812 7.56359935
4.69185053 8.85950347 8.40109944
4.22640594 11.42016528 6.30463409
5.09648788 12.07700445 8.71652006
1.87953252 11.75479408 8.51376739
5.62206052 11.88943538 9.52202769
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 258494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3287. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 138322. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1478 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.6677298E+03 (-0.4148747E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13162.94879600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40141986
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01235102
eigenvalues EBANDS = -209.42043873
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 667.72984239 eV
energy without entropy = 667.74219341 energy(sigma->0) = 667.73395939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) :-0.7545379E+03 (-0.7186824E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13162.94879600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40141986
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01127379
eigenvalues EBANDS = -963.95945458
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.80809623 eV
energy without entropy = -86.79682244 energy(sigma->0) = -86.80433830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.8915876E+02 (-0.8754773E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13162.94879600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40141986
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01505587
eigenvalues EBANDS = -1053.11443650
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.96686023 eV
energy without entropy = -175.95180436 energy(sigma->0) = -175.96184160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.3132561E+01 (-0.3112871E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13162.94879600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40141986
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02088241
eigenvalues EBANDS = -1056.24117094
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.09942121 eV
energy without entropy = -179.07853880 energy(sigma->0) = -179.09246041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.1389590E+00 (-0.1388820E+00)
number of electron 142.0000028 magnetization 30.9410797
augmentation part -6.0861147 magnetization 29.1182234
Broyden mixing:
rms(total) = 0.28568E+01 rms(broyden)= 0.28563E+01
rms(prec ) = 0.29712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13162.94879600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40141986
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02082843
eigenvalues EBANDS = -1056.38018388
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.23838017 eV
energy without entropy = -179.21755174 energy(sigma->0) = -179.23143736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.3131125E+02 (-0.8021722E+01)
number of electron 142.0000026 magnetization 25.6290357
augmentation part -6.2462072 magnetization 23.6914442
Broyden mixing:
rms(total) = 0.17340E+01 rms(broyden)= 0.17337E+01
rms(prec ) = 0.17889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9781
0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13269.02141685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.85842411
PAW double counting = 6740.13619619 -6182.70152333
entropy T*S EENTRO = -0.01774226
eigenvalues EBANDS = -941.40068480
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.92713495 eV
energy without entropy = -147.90939269 energy(sigma->0) = -147.92122086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.1502499E+01 (-0.1905029E+01)
number of electron 142.0000025 magnetization 21.2633742
augmentation part -6.4107435 magnetization 19.4376052
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11703E+01
rms(prec ) = 0.12006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0554
1.3678 0.7430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13337.42383583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -208.84412059
PAW double counting = 10387.80520428 -9831.55113756
entropy T*S EENTRO = -0.00051753
eigenvalues EBANDS = -875.35168675
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.42963378 eV
energy without entropy = -149.42911625 energy(sigma->0) = -149.42946127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.1687951E+01 (-0.2295490E+00)
number of electron 142.0000025 magnetization 15.9054961
augmentation part -6.3543265 magnetization 14.2809306
Broyden mixing:
rms(total) = 0.79922E+00 rms(broyden)= 0.79920E+00
rms(prec ) = 0.81130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.0781 1.0725 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13366.42597811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -209.34317485
PAW double counting = 12535.77668883 -11979.83824788
entropy T*S EENTRO = 0.00293732
eigenvalues EBANDS = -847.22627019
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.11758467 eV
energy without entropy = -151.12052199 energy(sigma->0) = -151.11856378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.6314823E+01 (-0.3745014E+00)
number of electron 142.0000026 magnetization 13.1578356
augmentation part -6.2160379 magnetization 12.1053193
Broyden mixing:
rms(total) = 0.59115E+00 rms(broyden)= 0.59109E+00
rms(prec ) = 0.60204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.3952 1.0582 0.7436 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13397.99738245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.03845086
PAW double counting = 14096.15972300 -13540.44897776
entropy T*S EENTRO = -0.01033325
eigenvalues EBANDS = -819.03344609
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.43240719 eV
energy without entropy = -157.42207394 energy(sigma->0) = -157.42896277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4230657E+01 (-0.1259241E+00)
number of electron 142.0000026 magnetization 7.0326825
augmentation part -6.2084033 magnetization 6.3006124
Broyden mixing:
rms(total) = 0.47021E+00 rms(broyden)= 0.47020E+00
rms(prec ) = 0.47560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
2.9182 1.2205 1.2205 0.7812 0.5991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13416.39221413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.67643945
PAW double counting = 14555.84401247 -14000.23584521
entropy T*S EENTRO = -0.01704411
eigenvalues EBANDS = -803.12199403
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.66306426 eV
energy without entropy = -161.64602015 energy(sigma->0) = -161.65738289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.1075090E+02 (-0.8924394E+00)
number of electron 142.0000025 magnetization 3.5077467
augmentation part -6.2546499 magnetization 3.4933070
Broyden mixing:
rms(total) = 0.34990E+00 rms(broyden)= 0.34980E+00
rms(prec ) = 0.36662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
4.0544 1.8772 0.8416 0.8416 0.8199 0.6065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13441.25456924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.98373301
PAW double counting = 14882.34387322 -14326.66966975
entropy T*S EENTRO = 0.01309293
eigenvalues EBANDS = -783.79942249
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.41396814 eV
energy without entropy = -172.42706107 energy(sigma->0) = -172.41833245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.6050039E+01 (-0.4905150E+00)
number of electron 142.0000025 magnetization 1.9025134
augmentation part -6.2535137 magnetization 1.9413914
Broyden mixing:
rms(total) = 0.24375E+00 rms(broyden)= 0.24373E+00
rms(prec ) = 0.26376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
5.0029 2.3691 0.9591 0.9591 0.8924 0.6604 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13437.59320671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.06220647
PAW double counting = 14465.77456430 -13909.79377732
entropy T*S EENTRO = 0.03120693
eigenvalues EBANDS = -789.75704793
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.46400699 eV
energy without entropy = -178.49521392 energy(sigma->0) = -178.47440930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.3209223E+01 (-0.3363609E+00)
number of electron 142.0000025 magnetization 1.2893100
augmentation part -6.2061205 magnetization 1.2668653
Broyden mixing:
rms(total) = 0.10700E+00 rms(broyden)= 0.10687E+00
rms(prec ) = 0.12468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6796
5.8062 2.5156 0.9971 0.9971 0.9430 0.9430 0.6172 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13423.55290959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.77255806
PAW double counting = 13911.11717573 -13354.88685300
entropy T*S EENTRO = 0.02892940
eigenvalues EBANDS = -804.54347488
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.67323020 eV
energy without entropy = -181.70215960 energy(sigma->0) = -181.68287333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.9453549E+00 (-0.6708151E-01)
number of electron 142.0000025 magnetization 0.8044436
augmentation part -6.1911538 magnetization 0.7816065
Broyden mixing:
rms(total) = 0.77252E-01 rms(broyden)= 0.77227E-01
rms(prec ) = 0.93224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6898
6.2087 2.6254 1.5122 0.9693 0.9693 0.9217 0.7618 0.6198 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13415.40982179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.61480149
PAW double counting = 13780.86371731 -13224.61123418
entropy T*S EENTRO = 0.02862407
eigenvalues EBANDS = -812.81152925
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.61858511 eV
energy without entropy = -182.64720919 energy(sigma->0) = -182.62812647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.4721802E+00 (-0.2410610E-01)
number of electron 142.0000025 magnetization 0.4184056
augmentation part -6.2003966 magnetization 0.4018924
Broyden mixing:
rms(total) = 0.42484E-01 rms(broyden)= 0.42476E-01
rms(prec ) = 0.53282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
6.6033 2.6434 2.0779 1.0052 1.0052 0.9524 0.9524 0.6097 0.6684 0.6440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13405.03734358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.22950276
PAW double counting = 13759.25571492 -13203.00419673
entropy T*S EENTRO = 0.02833182
eigenvalues EBANDS = -823.04022914
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.09076527 eV
energy without entropy = -183.11909709 energy(sigma->0) = -183.10020921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.2846403E+00 (-0.8664525E-02)
number of electron 142.0000025 magnetization 0.2945307
augmentation part -6.2119551 magnetization 0.2872172
Broyden mixing:
rms(total) = 0.28734E-01 rms(broyden)= 0.28724E-01
rms(prec ) = 0.36403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
6.6848 2.6204 2.3620 0.9839 0.9839 1.0259 1.0259 0.8365 0.6068 0.6513
0.6513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13398.52917866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.61014838
PAW double counting = 13786.47205272 -13230.24391594
entropy T*S EENTRO = 0.02822378
eigenvalues EBANDS = -829.42889925
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.37540553 eV
energy without entropy = -183.40362931 energy(sigma->0) = -183.38481345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) :-0.1057836E+00 (-0.1930043E-02)
number of electron 142.0000025 magnetization 0.1873552
augmentation part -6.2176372 magnetization 0.1830175
Broyden mixing:
rms(total) = 0.21790E-01 rms(broyden)= 0.21783E-01
rms(prec ) = 0.27333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
6.7398 3.0602 2.3896 1.4878 1.0073 1.0073 1.0044 0.8299 0.8299 0.6021
0.6360 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9500.47909142
-Hartree energ DENC = -13394.25015708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.79648583
PAW double counting = 13778.74480213 -13222.54006326
entropy T*S EENTRO = 0.02818823
eigenvalues EBANDS = -833.60393357
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.48118917 eV
energy without entropy = -183.50937740 energy(sigma->0) = -183.49058525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------