[Wannier] Supercell size, b vectors or something else
Jeil Jung
jeil at physics.utexas.edu
Tue Aug 7 17:50:57 CEST 2012
Hi Nicola and Jonathan,
Thanks for your suggestions. I tried first to reproduce Jonathan's results look great, unlike those that I am getting.
The results I get for c = 20 \AA are
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 0.357549, 1.840705, 4.999300 ) 0.60827442
WF centre and spread 2 ( 0.357547, 0.619293, 4.999290 ) 0.60825884
WF centre and spread 3 ( 1.415324, 1.230001, 4.999302 ) 0.60826060
WF centre and spread 4 ( 0.710151, 1.230129, 4.952752 ) 3.27122735
WF centre and spread 5 ( -0.000082, 0.000298, 4.905977 ) 3.34246618
Sum of centres and spreads ( 2.840489, 4.920426, 24.856621 ) 8.43848738
0 0.844E+01 0.0000000000 8.4384873837 1.19 <-- CONV
O_D= 2.0391342 O_OD= 2.8651740 O_TOT= 8.4384874 <-- SPRD
------------------------------------------------------------------------------
Final State
WF centre and spread 1 ( 0.353416, 1.847863, 5.062102 ) 0.55841694
WF centre and spread 2 ( 0.353421, 0.612112, 5.062482 ) 0.55847092
WF centre and spread 3 ( 1.423600, 1.229982, 5.062627 ) 0.55848913
WF centre and spread 4 ( 0.710203, 1.230028, 4.903131 ) 1.45156679
WF centre and spread 5 ( -0.000145, 0.000490, 4.765991 ) 1.70891495
Sum of centres and spreads ( 2.840495, 4.920475, 24.856334 ) 4.83585873
Spreads (Ang^2) Omega I = 3.534179170
================ Omega D = 0.228202104
Omega OD = 1.073477458
Final Spread (Ang^2) Omega Total = 4.835858732
------------------------------------------------------------------------------
Time for wannierise 0.897 (sec)
Writing checkpoint file graphite.chk... done
Writing checkpoint file graphite.chk... done
Let me copy the input files I used, modified from your graphite example, so that we are on the same page.
I placed the frozen window at -2 eV just above the Fermi energy that was -2.0676 eV from the nscf calculation.
Also tried a few eV above the Fermi energy and got similar results.
scf
------
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '../../pseudo/',
outdir='./'
prefix='gh'
/
&system
ibrav = 0,
celldm(1) = 1.8897261249935,
nat = 2
ntyp = 1,
ecutwfc =40.0
occupations='smearing', smearing='cold', degauss=0.02
/
&electrons
startingwfc='random'
diagonalization='cg'
conv_thr = 1.0e-8,
mixing_beta = 0.5
/
CELL_PARAMETERS cubic
2.1304215583 -1.2299994602 0.0000000000
0.0000000000 2.4599989204 0.0000000000
0.0000000000 0.0000000000 20.000000000
ATOMIC_SPECIES
C 12 C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0.0000000000 0.0000000000 0.2500000000
C 0.3333333333 0.6666666667 0.2500000000
K_POINTS (automatic)
10 10 10 0 0 0
---
nscf
----
&control
calculation='nscf'
pseudo_dir = '../../pseudo/',
outdir='./'
prefix='gh'
/
&system
ibrav = 0,
celldm(1) = 1.8897261249935,
nat = 2,
ntyp = 1,
ecutwfc =40.0,nbnd=10,nosym=.true.,
occupations='smearing', smearing='cold', degauss=0.02
/
&electrons
startingwfc='random'
diagonalization='cg'
conv_thr = 1.0e-8
mixing_beta = 0.2
/
CELL_PARAMETERS cubic
2.1304215583 -1.2299994602 0.0000000000
0.0000000000 2.4599989204 0.0000000000
0.0000000000 0.0000000000 20.000000000
ATOMIC_SPECIES
C 12 C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0.0000000000 0.0000000000 0.2500000000
C 0.3333333333 0.6666666667 0.2500000000
K_POINTS crystal
64
0.00000000 0.00000000 0.00000000 1.562500e-02
0.00000000 0.00000000 0.25000000 1.562500e-02
0.00000000 0.00000000 0.50000000 1.562500e-02
...
------
win
-----
num_bands = 10
num_wann = 5
dis_froz_max = -2.d0
dis_num_iter = 300
num_iter = 200
num_print_cycles = 10
guiding_centres = true
bands_plot = true
begin kpoint_path
G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 -0.5000000000 0.0000000000
M 0.5000000000 -0.5000000000 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000
K 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 A 0.0000000000 0.0000000000 0.5000000000
end kpoint_path
Begin Atoms_Frac
C2 0.0000000000 0.0000000000 0.2500000000
C1 0.3333333333 0.6666666667 0.2500000000
End Atoms_Frac
Begin Projections
C1:sp2;pz
C2:pz
End Projections
Begin Unit_Cell_Cart
2.1304215583 -1.2299994602 0.0000000000
0.0000000000 2.4599989204 0.0000000000
0.0000000000 0.0000000000 20.000000000
End Unit_Cell_Cart
mp_grid = 4 4 4
begin kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.75000000
...
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On Aug 7, 2012, at 8:14 AM, Jonathan Yates wrote:
>
> On 7 Aug 2012, at 13:05, Nicola Marzari wrote:
>
>>
>>
>> Please report back, and we'll take it from there. If by any chance
>> the strategy above does not work, maybe you could try to also remove
>> one layer of carbon atoms, and the associated projections, and see what
>> you get (and you could try this also for your current case of sp2 and
>> p_z projections).
>
> Jeil,
>
> I actually set such a calculation running this morning to see if I could reproduce the behaviour - so I may as well report what I found. This was example10 with one layer removed, the frozen window set to just above the fermi level, c set to 20Ang, and nothing else changed. Unfortunately (or fortunately!?) it didn't show the same problem. If you could narrow down the differences between this calculation and yours that would be very helpful.
>
> Jonathan
>
>
> Initial State
> WF centre and spread 1 ( 0.357311, 1.841118, 5.000000 ) 0.62156233
> WF centre and spread 2 ( 0.357308, 0.618880, 5.000000 ) 0.62156718
> WF centre and spread 3 ( 1.415802, 1.230002, 5.000000 ) 0.62156719
> WF centre and spread 4 ( 0.710140, 1.230000, 5.000000 ) 0.93142246
> WF centre and spread 5 ( 0.000000, 0.000000, 5.000000 ) 0.93142102
> Sum of centres and spreads ( 2.840561, 4.920000, 25.000000 ) 3.72754017
>
> 0 0.373E+01 0.0000000000 3.7275401687 14.98 <-- CONV
> O_D= 0.1563862 O_OD= 0.8099470 O_TOT= 3.7275402 <-- SPRD
>
> Final State
> WF centre and spread 1 ( 0.355069, 1.845002, 5.000000 ) 0.56197082
> WF centre and spread 2 ( 0.355069, 0.614997, 5.000000 ) 0.56197080
> WF centre and spread 3 ( 1.420284, 1.230000, 5.000000 ) 0.56197078
> WF centre and spread 4 ( 0.710140, 1.230000, 5.000000 ) 0.93142129
> WF centre and spread 5 ( 0.000000, 0.000000, 5.000000 ) 0.93141990
> Sum of centres and spreads ( 2.840562, 4.919998, 25.000000 ) 3.54875359
>
> Spreads (Ang^2) Omega I = 2.761206961
> ================ Omega D = 0.008571287
> Omega OD = 0.778975344
> Final Spread (Ang^2) Omega Total = 3.548753591
> ------------------------------------------------------------------------------
>
>
>
>
> --
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
> tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/
>
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