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 15:39:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 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 = 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 O 08Apr2002 :
energy of atom 3 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 0.914 0.528 0.098- 19 2.32 14 2.43 3 2.43
2 0.872 0.247 0.418- 4 2.34 13 2.37 20 2.38
3 0.126 0.453 0.192- 8 2.34 17 2.35 7 2.39 1 2.43
4 0.129 0.295 0.340- 2 2.34 7 2.37 18 2.40 8 2.40
5 0.830 0.337 0.017- 23 2.35 10 2.38 7 2.38 14 2.38
6 0.949 0.423 0.533- 8 2.35 13 2.37 24 2.40 11 2.41
7 0.090 0.336 0.137- 21 2.34 4 2.37 5 2.38 3 2.39
8 0.179 0.412 0.391- 22 2.30 3 2.34 6 2.35 4 2.40
9 0.802 0.569 0.469- 34 1.56 27 2.49 24 2.55 11 2.60
10 0.773 0.249 0.873- 28 2.37 5 2.38 12 2.42 31 2.48
11 0.978 0.524 0.657- 6 2.41 25 2.43 16 2.58 9 2.60
12 0.029 0.210 0.764- 26 2.38 10 2.42 15 2.52
13 0.899 0.311 0.603- 31 2.35 2 2.37 6 2.37 15 2.42
14 0.853 0.449 0.932- 32 2.37 16 2.37 5 2.38 1 2.43
15 0.154 0.327 0.732- 29 2.33 16 2.41 13 2.42 12 2.52 26 2.53
16 0.110 0.439 0.812- 30 2.35 14 2.37 15 2.41 11 2.58
17 0.398 0.485 0.112- 19 2.32 3 2.35 30 2.37
18 0.402 0.260 0.428- 20 2.34 29 2.36 4 2.40
19 0.678 0.475 0.193- 17 2.32 1 2.32 24 2.38 23 2.59
20 0.642 0.318 0.349- 18 2.34 2 2.38 23 2.39
21 0.336 0.331 0.010- 7 2.34 26 2.38 23 2.39 30 2.43
22 0.429 0.427 0.506- 8 2.30 24 2.37 29 2.38 25 2.40
23 0.581 0.352 0.142- 5 2.35 20 2.39 21 2.39 19 2.59
24 0.699 0.451 0.408- 22 2.37 19 2.38 6 2.40 9 2.55
25 0.276 0.526 0.580- 35 1.61 22 2.40 11 2.43
26 0.288 0.238 0.873- 28 2.38 12 2.38 21 2.38 15 2.53
27 0.639 0.564 0.667- 35 1.69 32 2.32 9 2.49
28 0.535 0.217 0.745- 10 2.37 26 2.38 31 2.65
29 0.408 0.323 0.614- 15 2.33 18 2.36 22 2.38 31 2.42
30 0.385 0.440 0.909- 16 2.35 17 2.37 32 2.42 21 2.43
31 0.669 0.341 0.735- 13 2.35 29 2.42 32 2.45 10 2.48 28 2.65
32 0.635 0.463 0.779- 27 2.32 14 2.37 30 2.42 31 2.45
33 0.667 0.596 0.814-
34 0.678 0.631 0.493- 9 1.56
35 0.419 0.562 0.668- 25 1.61 27 1.69
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)
0.913596960 0.528202840 0.097996120
0.872318520 0.247022710 0.418368150
0.126107630 0.452831640 0.192284490
0.129407720 0.294839190 0.340078300
0.830000340 0.337447880 0.017010110
0.949243680 0.423369140 0.532504100
0.089738480 0.336157250 0.136607520
0.179424200 0.411874180 0.391024480
0.802151060 0.569408300 0.468793110
0.773304010 0.249262510 0.872703350
0.978070050 0.524157340 0.656936380
0.029366730 0.209536290 0.763854570
0.899373290 0.310749710 0.603297300
0.852551510 0.448742390 0.932140640
0.154100140 0.326542580 0.731764020
0.110345600 0.439375620 0.812021900
0.398454840 0.484504530 0.111877090
0.401713010 0.259771380 0.428304240
0.678194680 0.475079540 0.192886190
0.642309560 0.318456670 0.348993770
0.336483400 0.330797850 0.010031340
0.429069270 0.427489660 0.505540930
0.581415630 0.351808360 0.141670450
0.699413600 0.450738930 0.407713580
0.276447890 0.525767590 0.579823610
0.288359870 0.238058940 0.872858180
0.639261420 0.563686510 0.667437120
0.534987440 0.217485610 0.745281580
0.408186420 0.322658200 0.613702100
0.384623420 0.439898610 0.909446840
0.668876140 0.341435510 0.735028030
0.634718340 0.462853050 0.779274020
0.667158440 0.596069840 0.813993060
0.677956300 0.630775390 0.492566500
0.418730610 0.561816360 0.668079060
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
----------------------------------------------------------------------------------------
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= 104
number of dos NEDOS = 301 number of ions NIONS = 35
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 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 : 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)
0.91359696 0.52820284 0.09799612
0.87231852 0.24702271 0.41836815
0.12610763 0.45283164 0.19228449
0.12940772 0.29483919 0.34007830
0.83000034 0.33744788 0.01701011
0.94924368 0.42336914 0.53250410
0.08973848 0.33615725 0.13660752
0.17942420 0.41187418 0.39102448
0.80215106 0.56940830 0.46879311
0.77330401 0.24926251 0.87270335
0.97807005 0.52415734 0.65693638
0.02936673 0.20953629 0.76385457
0.89937329 0.31074971 0.60329730
0.85255151 0.44874239 0.93214064
0.15410014 0.32654258 0.73176402
0.11034560 0.43937562 0.81202190
0.39845484 0.48450453 0.11187709
0.40171301 0.25977138 0.42830424
0.67819468 0.47507954 0.19288619
0.64230956 0.31845667 0.34899377
0.33648340 0.33079785 0.01003134
0.42906927 0.42748966 0.50554093
0.58141563 0.35180836 0.14167045
0.69941360 0.45073893 0.40771358
0.27644789 0.52576759 0.57982361
0.28835987 0.23805894 0.87285818
0.63926142 0.56368651 0.66743712
0.53498744 0.21748561 0.74528158
0.40818642 0.32265820 0.61370210
0.38462342 0.43989861 0.90944684
0.66887614 0.34143551 0.73502803
0.63471834 0.46285305 0.77927402
0.66715844 0.59606984 0.81399306
0.67795630 0.63077539 0.49256650
0.41873061 0.56181636 0.66807906
position of ions in cartesian coordinates (Angst):
7.00098486 10.38610526 1.06200943
6.68466405 4.85723225 4.53396442
0.96637538 8.90407382 2.08383701
0.99166430 5.79745248 3.68551696
6.36037561 6.63527141 0.18434298
7.27414924 8.32474974 5.77088538
0.68767495 6.60989362 1.48045121
1.37494559 8.09872319 4.23763396
6.14696379 11.19633234 5.08043282
5.92590596 4.90127366 9.45771311
7.49504860 10.30655819 7.11939035
0.22504019 4.12013302 8.27809058
6.89198746 6.11030262 6.53808970
6.53318748 8.82366649 10.10185047
1.18088478 6.42083940 7.93031694
0.84558937 8.63948675 8.80009246
3.05339928 9.52686102 1.21244111
3.07836697 5.10791062 4.64164441
5.19707365 9.34153650 2.09035779
4.92208239 6.26184535 3.78213622
2.57850594 6.50451120 0.10871224
3.28800072 8.40577193 5.47867850
4.45544611 6.91764296 1.53531950
5.35967636 8.86292465 4.41849807
2.11844783 10.33822070 6.28369922
2.20973052 4.68097674 9.45939104
4.89872419 11.08382421 7.23318960
4.09966225 4.27644130 8.07681026
3.12797336 6.34446045 6.65084922
2.94740773 8.64977036 9.85591186
5.12566475 6.71368058 7.96568987
4.86391011 9.10112581 8.44519517
5.11250184 11.72058087 8.82145443
5.19524692 12.40299957 5.33807123
3.20877454 11.04705127 7.24014647
--------------------------------------------------------------------------------------------------------
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 655280. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3178. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1364
Maximum index for augmentation-charges 4131 (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 : 1664
total energy-change (2. order) : 0.6028655E+03 (-0.3894062E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12406.82894745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.95316371
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01015855
eigenvalues EBANDS = -181.63135593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 602.86551777 eV
energy without entropy = 602.85535921 energy(sigma->0) = 602.86213158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.6920823E+03 (-0.6581066E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12406.82894745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.95316371
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00157740
eigenvalues EBANDS = -873.70506587
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21677331 eV
energy without entropy = -89.21835072 energy(sigma->0) = -89.21729911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7496443E+02 (-0.7318295E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12406.82894745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.95316371
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00108763
eigenvalues EBANDS = -948.66900498
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.18120221 eV
energy without entropy = -164.18228984 energy(sigma->0) = -164.18156475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2997772E+01 (-0.2978230E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12406.82894745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.95316371
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00043273
eigenvalues EBANDS = -951.66612210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.17897422 eV
energy without entropy = -167.17940695 energy(sigma->0) = -167.17911846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1257875E+00 (-0.1257237E+00)
number of electron 136.0000012 magnetization 30.4070714
augmentation part -6.9215120 magnetization 26.3845179
Broyden mixing:
rms(total) = 0.25098E+01 rms(broyden)= 0.25096E+01
rms(prec ) = 0.26185E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12406.82894745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.95316371
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00032202
eigenvalues EBANDS = -951.79179884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.30476167 eV
energy without entropy = -167.30508369 energy(sigma->0) = -167.30486901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2203144E+02 (-0.6165297E+01)
number of electron 136.0000010 magnetization 25.1989736
augmentation part -6.9600559 magnetization 20.9622317
Broyden mixing:
rms(total) = 0.15796E+01 rms(broyden)= 0.15795E+01
rms(prec ) = 0.16304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0011
1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12497.41188075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.39082835
PAW double counting = 6075.84761839 -5516.20569676
entropy T*S EENTRO = 0.00390341
eigenvalues EBANDS = -855.01497947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.27331772 eV
energy without entropy = -145.27722113 energy(sigma->0) = -145.27461886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2597861E+01 (-0.1576359E+01)
number of electron 136.0000007 magnetization 21.2288267
augmentation part -7.0456670 magnetization 16.8429047
Broyden mixing:
rms(total) = 0.10446E+01 rms(broyden)= 0.10445E+01
rms(prec ) = 0.10698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
1.5349 0.6945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12563.12996789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.66684846
PAW double counting = 9532.81814860 -8974.26012815
entropy T*S EENTRO = 0.00230007
eigenvalues EBANDS = -790.33750638
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.67545641 eV
energy without entropy = -142.67775648 energy(sigma->0) = -142.67622310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1451877E+01 (-0.2039131E+00)
number of electron 136.0000008 magnetization 16.6732007
augmentation part -7.0172375 magnetization 12.3279272
Broyden mixing:
rms(total) = 0.69405E+00 rms(broyden)= 0.69404E+00
rms(prec ) = 0.70470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
2.1694 1.0748 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12592.04799724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.75345478
PAW double counting = 11486.34765184 -10928.15830102
entropy T*S EENTRO = 0.00359608
eigenvalues EBANDS = -762.41737446
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.12733377 eV
energy without entropy = -144.13092986 energy(sigma->0) = -144.12853247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5306471E+01 (-0.3294646E+00)
number of electron 136.0000010 magnetization 14.3820981
augmentation part -6.9115381 magnetization 10.6453525
Broyden mixing:
rms(total) = 0.52611E+00 rms(broyden)= 0.52605E+00
rms(prec ) = 0.53652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
2.4352 1.0678 0.7529 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12619.83998002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.94262437
PAW double counting = 12683.33184938 -12125.27967355
entropy T*S EENTRO = 0.00904256
eigenvalues EBANDS = -737.61096451
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.43380471 eV
energy without entropy = -149.44284727 energy(sigma->0) = -149.43681890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2862472E+01 (-0.8125755E-01)
number of electron 136.0000009 magnetization 8.7832681
augmentation part -6.9039790 magnetization 5.3115761
Broyden mixing:
rms(total) = 0.42030E+00 rms(broyden)= 0.42029E+00
rms(prec ) = 0.42498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
2.9624 1.2950 1.2950 0.7678 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12635.38277241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.97948679
PAW double counting = 13003.17693281 -12445.18735465
entropy T*S EENTRO = 0.00722149
eigenvalues EBANDS = -723.82936287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.29627661 eV
energy without entropy = -152.30349811 energy(sigma->0) = -152.29868378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9328346E+01 (-0.7585511E+00)
number of electron 136.0000007 magnetization 6.1311741
augmentation part -6.9401532 magnetization 3.5531617
Broyden mixing:
rms(total) = 0.33916E+00 rms(broyden)= 0.33905E+00
rms(prec ) = 0.35913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
3.7551 1.8911 0.8155 0.8155 0.8664 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12657.75714324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.89099491
PAW double counting = 13145.21788250 -12587.13173766
entropy T*S EENTRO = 0.00703721
eigenvalues EBANDS = -705.96821246
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.62462277 eV
energy without entropy = -161.63165998 energy(sigma->0) = -161.62696850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.4530160E+01 (-0.3071146E+00)
number of electron 136.0000007 magnetization 3.9586115
augmentation part -6.9369593 magnetization 1.8814578
Broyden mixing:
rms(total) = 0.22862E+00 rms(broyden)= 0.22861E+00
rms(prec ) = 0.24582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
4.6554 2.3481 0.9794 0.9794 0.8751 0.6027 0.6734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12653.51896246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.13152730
PAW double counting = 12777.39116940 -12219.05805934
entropy T*S EENTRO = 0.01362933
eigenvalues EBANDS = -711.74957836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.15478293 eV
energy without entropy = -166.16841226 energy(sigma->0) = -166.15932604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3361117E+01 (-0.3728312E+00)
number of electron 136.0000009 magnetization 2.9503960
augmentation part -6.8933646 magnetization 1.4284575
Broyden mixing:
rms(total) = 0.13504E+00 rms(broyden)= 0.13489E+00
rms(prec ) = 0.15003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6932
5.9401 2.5077 0.9499 0.9499 0.9812 0.9812 0.6178 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12642.55234993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.71760081
PAW double counting = 12334.90547112 -11776.33748400
entropy T*S EENTRO = 0.00036721
eigenvalues EBANDS = -723.71284929
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.51589990 eV
energy without entropy = -169.51626710 energy(sigma->0) = -169.51602230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.9582032E+00 (-0.7737001E-01)
number of electron 136.0000009 magnetization 2.0909384
augmentation part -6.8799462 magnetization 0.9090703
Broyden mixing:
rms(total) = 0.10584E+00 rms(broyden)= 0.10583E+00
rms(prec ) = 0.12090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
6.6083 2.4921 1.6313 0.9440 0.9440 0.8926 0.7470 0.6083 0.6435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12638.04813029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.37152169
PAW double counting = 12283.69842287 -11725.12821469
entropy T*S EENTRO = -0.00976428
eigenvalues EBANDS = -728.51344086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.47410314 eV
energy without entropy = -170.46433886 energy(sigma->0) = -170.47084838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.4863738E+00 (-0.4138937E-01)
number of electron 136.0000009 magnetization 1.2861170
augmentation part -6.8975346 magnetization 0.4419252
Broyden mixing:
rms(total) = 0.55647E-01 rms(broyden)= 0.55617E-01
rms(prec ) = 0.65872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7946
7.4610 2.3420 2.3420 0.9731 0.9731 0.9756 0.9756 0.6023 0.6507 0.6507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12630.31367657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.83085894
PAW double counting = 12310.99960248 -11752.45047849
entropy T*S EENTRO = -0.01348594
eigenvalues EBANDS = -736.25012525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.96047691 eV
energy without entropy = -170.94699097 energy(sigma->0) = -170.95598159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4296588E+00 (-0.2045827E-01)
number of electron 136.0000008 magnetization 0.9322737
augmentation part -6.9150642 magnetization 0.3863731
Broyden mixing:
rms(total) = 0.51134E-01 rms(broyden)= 0.51118E-01
rms(prec ) = 0.58499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7844
7.8345 2.4560 2.4560 0.9355 0.9355 1.2207 1.1145 0.7987 0.5976 0.6399
0.6399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12622.78128178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.37539300
PAW double counting = 12314.97664990 -11756.43612571
entropy T*S EENTRO = -0.01334186
eigenvalues EBANDS = -743.65918908
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.39013573 eV
energy without entropy = -171.37679387 energy(sigma->0) = -171.38568844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2145264E+00 (-0.3719090E-02)
number of electron 136.0000009 magnetization 0.6365824
augmentation part -6.9152015 magnetization 0.2318287
Broyden mixing:
rms(total) = 0.35162E-01 rms(broyden)= 0.35161E-01
rms(prec ) = 0.41083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
8.1338 2.7773 2.3074 1.5198 0.9707 0.9707 1.2578 0.7963 0.7963 0.6076
0.6201 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12618.28703906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.69321667
PAW double counting = 12279.19414211 -11720.66400135
entropy T*S EENTRO = -0.01315989
eigenvalues EBANDS = -748.03993301
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.60466208 eV
energy without entropy = -171.59150219 energy(sigma->0) = -171.60027545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1371226E+00 (-0.3383053E-02)
number of electron 136.0000009 magnetization 0.4321128
augmentation part -6.9104397 magnetization 0.1547701
Broyden mixing:
rms(total) = 0.17878E-01 rms(broyden)= 0.17857E-01
rms(prec ) = 0.21841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
8.4141 2.7012 2.7012 1.9376 0.9621 0.9621 1.2786 0.8741 0.8741 0.7380
0.7380 0.6019 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12612.89699547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.96681368
PAW double counting = 12221.50365439 -11662.97658316
entropy T*S EENTRO = -0.01282406
eigenvalues EBANDS = -753.29076846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.74178464 eV
energy without entropy = -171.72896058 energy(sigma->0) = -171.73750996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1064345E+00 (-0.1147968E-02)
number of electron 136.0000009 magnetization 0.3205687
augmentation part -6.9079335 magnetization 0.1106986
Broyden mixing:
rms(total) = 0.17363E-01 rms(broyden)= 0.17360E-01
rms(prec ) = 0.20049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
8.5954 3.0213 3.0213 1.8264 0.9645 0.9645 1.3513 1.1015 0.7924 0.7924
0.6791 0.6791 0.6038 0.6038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12610.18673696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.10672480
PAW double counting = 12221.85703890 -11663.34568184
entropy T*S EENTRO = -0.01259102
eigenvalues EBANDS = -755.95206917
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.84821910 eV
energy without entropy = -171.83562807 energy(sigma->0) = -171.84402209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5889122E-01 (-0.3811241E-03)
number of electron 136.0000009 magnetization 0.2230775
augmentation part -6.9086946 magnetization 0.0533062
Broyden mixing:
rms(total) = 0.12120E-01 rms(broyden)= 0.12120E-01
rms(prec ) = 0.13912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8107
8.7880 3.2976 3.2976 1.6818 1.5072 1.5072 0.9737 0.9737 0.9413 0.9413
0.6984 0.6984 0.6023 0.6258 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12608.32883703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.18719833
PAW double counting = 12235.49134969 -11676.98783238
entropy T*S EENTRO = -0.01278544
eigenvalues EBANDS = -757.78035263
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.90711031 eV
energy without entropy = -171.89432487 energy(sigma->0) = -171.90284850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5052091E-01 (-0.5922744E-03)
number of electron 136.0000009 magnetization 0.1617866
augmentation part -6.9118093 magnetization 0.0306042
Broyden mixing:
rms(total) = 0.59739E-02 rms(broyden)= 0.59655E-02
rms(prec ) = 0.70456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8376
8.9609 4.2039 3.0336 1.9646 1.6327 1.6327 0.9723 0.9723 0.9238 0.9238
0.8500 0.7397 0.7397 0.6080 0.6080 0.6351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12606.59788329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.25270903
PAW double counting = 12251.15744750 -11692.65841584
entropy T*S EENTRO = -0.01302394
eigenvalues EBANDS = -759.49159243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.95763122 eV
energy without entropy = -171.94460728 energy(sigma->0) = -171.95328991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2743097E-01 (-0.2743432E-03)
number of electron 136.0000009 magnetization 0.1027998
augmentation part -6.9125952 magnetization -0.0013527
Broyden mixing:
rms(total) = 0.54603E-02 rms(broyden)= 0.54593E-02
rms(prec ) = 0.61052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8917
9.2681 5.2651 2.6525 2.6525 1.5657 1.4164 1.4164 0.9750 0.9750 1.0154
1.0154 0.7290 0.6850 0.6850 0.6328 0.6045 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12605.53094737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.28876563
PAW double counting = 12254.88187846 -11696.38131650
entropy T*S EENTRO = -0.01300259
eigenvalues EBANDS = -760.55145436
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.98506219 eV
energy without entropy = -171.97205960 energy(sigma->0) = -171.98072799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1213901E-01 (-0.1802602E-03)
number of electron 136.0000009 magnetization 0.0739992
augmentation part -6.9126152 magnetization -0.0017150
Broyden mixing:
rms(total) = 0.35093E-02 rms(broyden)= 0.35090E-02
rms(prec ) = 0.39160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9463
9.6925 6.1616 2.8363 2.8363 1.8283 1.5169 1.5169 0.9748 0.9748 0.9938
0.9938 0.7502 0.7502 0.6890 0.6890 0.6001 0.6001 0.6280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12604.49563110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.31491180
PAW double counting = 12249.99828143 -11691.49636196
entropy T*S EENTRO = -0.01303323
eigenvalues EBANDS = -761.57409035
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.99720120 eV
energy without entropy = -171.98416798 energy(sigma->0) = -171.99285679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.3572720E-02 (-0.7296156E-04)
number of electron 136.0000009 magnetization 0.0480296
augmentation part -6.9121201 magnetization -0.0114775
Broyden mixing:
rms(total) = 0.21225E-02 rms(broyden)= 0.21217E-02
rms(prec ) = 0.24114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9821
10.1337 6.7216 2.9949 2.9949 1.9605 1.5672 1.5672 0.9746 0.9746 1.1248
0.9893 0.9893 0.8130 0.6869 0.6869 0.6658 0.6044 0.6048 0.6048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12604.08973313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.32199102
PAW double counting = 12245.42517583 -11686.92258107
entropy T*S EENTRO = -0.01304255
eigenvalues EBANDS = -761.97714778
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00077392 eV
energy without entropy = -171.98773137 energy(sigma->0) = -171.99642641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2280426E-02 (-0.7090973E-04)
number of electron 136.0000009 magnetization 0.0319071
augmentation part -6.9118909 magnetization -0.0102073
Broyden mixing:
rms(total) = 0.19032E-02 rms(broyden)= 0.19028E-02
rms(prec ) = 0.20893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9913
10.4807 6.9902 3.1039 3.1039 2.2110 1.5234 1.5234 1.5224 0.9747 0.9747
0.9993 0.9993 0.8275 0.8275 0.6814 0.6814 0.6411 0.5990 0.5990 0.5619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12603.76438490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.32499132
PAW double counting = 12242.83282754 -11684.33002622
entropy T*S EENTRO = -0.01303407
eigenvalues EBANDS = -762.30199118
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00305435 eV
energy without entropy = -171.99002028 energy(sigma->0) = -171.99870966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.7279935E-03 (-0.2492586E-04)
number of electron 136.0000009 magnetization 0.0178459
augmentation part -6.9117786 magnetization -0.0133614
Broyden mixing:
rms(total) = 0.16399E-02 rms(broyden)= 0.16398E-02
rms(prec ) = 0.17931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
10.9976 7.3085 3.6010 2.7664 2.7664 1.5983 1.5983 1.5900 0.9746 0.9746
1.0209 0.9613 0.9613 0.8788 0.6828 0.6828 0.6899 0.6302 0.6068 0.6068
0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12603.58067393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.32576879
PAW double counting = 12244.06667480 -11685.56411121
entropy T*S EENTRO = -0.01306572
eigenvalues EBANDS = -762.48538329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00378234 eV
energy without entropy = -171.99071662 energy(sigma->0) = -171.99942710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4834294E-03 (-0.2160748E-04)
number of electron 136.0000009 magnetization 0.0082204
augmentation part -6.9118770 magnetization -0.0124182
Broyden mixing:
rms(total) = 0.93483E-03 rms(broyden)= 0.93461E-03
rms(prec ) = 0.10286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0685
11.6145 7.6057 4.2530 2.8750 2.8750 1.7207 1.6298 1.6298 0.9745 0.9745
1.2548 1.0050 1.0050 0.8218 0.8218 0.7215 0.6757 0.6757 0.6205 0.6064
0.6064 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12603.46183416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.32502661
PAW double counting = 12245.75380443 -11687.25155827
entropy T*S EENTRO = -0.01308484
eigenvalues EBANDS = -762.60511213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00426577 eV
energy without entropy = -171.99118093 energy(sigma->0) = -171.99990416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2868379E-03 (-0.1681513E-04)
number of electron 136.0000009 magnetization 0.0030128
augmentation part -6.9121658 magnetization -0.0088139
Broyden mixing:
rms(total) = 0.96320E-03 rms(broyden)= 0.96257E-03
rms(prec ) = 0.10460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1066
12.1925 7.8336 4.8965 2.9322 2.9322 2.1559 1.6057 1.6057 0.9745 0.9745
1.2105 1.2105 0.9537 0.9537 0.8673 0.7296 0.6894 0.6894 0.6753 0.6239
0.6004 0.6004 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12603.40022490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.32420493
PAW double counting = 12246.76383394 -11688.26191198
entropy T*S EENTRO = -0.01307993
eigenvalues EBANDS = -762.66751060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00455261 eV
energy without entropy = -171.99147268 energy(sigma->0) = -172.00019263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1545909E-03 (-0.6406182E-05)
number of electron 136.0000009 magnetization 0.0014297
augmentation part -6.9121706 magnetization -0.0044198
Broyden mixing:
rms(total) = 0.66757E-03 rms(broyden)= 0.66749E-03
rms(prec ) = 0.71873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0975
12.3798 7.9228 5.3447 2.8987 2.8987 2.3653 1.6663 1.6663 0.9745 0.9745
1.3091 1.3091 0.9511 0.9511 0.8856 0.7525 0.7525 0.6838 0.6838 0.6157
0.6157 0.5798 0.5791 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12603.35082691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.32537616
PAW double counting = 12245.81068522 -11687.30856306
entropy T*S EENTRO = -0.01308480
eigenvalues EBANDS = -762.71608731
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00470720 eV
energy without entropy = -171.99162240 energy(sigma->0) = -172.00034560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1024474E-03 (-0.2113692E-05)
number of electron 136.0000009 magnetization 0.0009131
augmentation part -6.9120254 magnetization -0.0028545
Broyden mixing:
rms(total) = 0.29580E-03 rms(broyden)= 0.29522E-03
rms(prec ) = 0.32236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1038
12.5969 8.0273 5.7670 2.9877 2.9877 2.5405 1.6682 1.6682 1.5676 0.9745
0.9745 1.2372 0.9858 0.9858 0.9437 0.8258 0.7487 0.7487 0.6878 0.6878
0.6220 0.6220 0.5987 0.5987 0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12603.34368994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.32604704
PAW double counting = 12244.87099347 -11686.36860736
entropy T*S EENTRO = -0.01307677
eigenvalues EBANDS = -762.72292781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00480965 eV
energy without entropy = -171.99173288 energy(sigma->0) = -172.00045072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.8738055E-04 (-0.7955254E-06)
number of electron 136.0000009 magnetization 0.0012102
augmentation part -6.9119812 magnetization -0.0013252
Broyden mixing:
rms(total) = 0.26891E-03 rms(broyden)= 0.26884E-03
rms(prec ) = 0.29372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0980
12.5855 8.0586 6.1114 3.1237 3.1237 2.5691 1.9460 1.6185 1.6185 0.9744
0.9744 1.2428 1.2428 0.9499 0.9499 0.8830 0.7810 0.7810 0.6836 0.6836
0.6837 0.6158 0.6158 0.5907 0.5907 0.5500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9114.81075811
-Hartree energ DENC = -12603.34310016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.32615254
PAW double counting = 12244.99098180 -11686.48865953
entropy T*S EENTRO = -0.01307729
eigenvalues EBANDS = -762.72343511
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00489703 eV
energy without entropy = -171.99181974 energy(sigma->0) = -172.00053793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------