I am calculating for SiC. Below is the datas you have asked for.
?&system
??? ibrav=1, celldm(1) =16.4824, nat=64, ntyp=2,
??? ecutwfc = 32.0,
??? occupations='smearing', smearing='methfessel-paxton', degauss=0.02
?/
?&electrons
??? mixing_beta = 0.7
?/
ATOMIC_SPECIES
?Si 28.086? Si.pz-vbc.UPF
?C? 12.00?? C.pz-vbc.UPF
ATOMIC_POSITIONS
?Si??? 0.000?? 0.000?? 0.000
?Si??? 0.250?? 0.250?? 0.000
?Si??? 0.250? -0.250?? 0.000
?Si?? -0.250?? 0.250?? 0.000
?Si?? -0.250? -0.250?? 0.000
?Si??? 0.250?? 0.000?? 0.250
?Si??? 0.250?? 0.000? -0.250
?Si?? -0.250?? 0.000?? 0.250
?Si?? -0.250?? 0.000? -0.250
?Si??? 0.000?? 0.250?? 0.250
?Si??? 0.000?? 0.250? -0.250
?Si??? 0.000? -0.250?? 0.250
?Si??? 0.000? -0.250? -0.250
?Si??? 0.500?? 0.000?? 0.000
?Si??? 0.000?? 0.500?? 0.000
?Si??? 0.000?? 0.000?? 0.500
?Si??? 0.500?? 0.250?? 0.250
?Si??? 0.500?? 0.250? -0.250
?Si??? 0.500? -0.250?? 0.250
?Si??? 0.500? -0.250? -0.250
?Si??? 0.250?? 0.500?? 0.250
?Si??? 0.250?? 0.500? -0.250
?Si?? -0.250?? 0.500?? 0.250
?Si?? -0.250?? 0.500? -0.250
?Si??? 0.250?? 0.250?? 0.500
?Si??? 0.250? -0.250?? 0.500
?Si?? -0.250?? 0.250?? 0.500
?Si?? -0.250? -0.250?? 0.500
?Si??? 0.500?? 0.500?? 0.000
?Si??? 0.500?? 0.000?? 0.500
?Si??? 0.000?? 0.500?? 0.500
?Si??? 0.500?? 0.500?? 0.500
?C???? 0.125?? 0.125?? 0.125
?C??? -0.125? -0.125?? 0.125
?C???? 0.375? -0.125?? 0.125
?C??? -0.375?? 0.125?? 0.125
?C??? -0.125?? 0.375?? 0.125
?C???? 0.125? -0.375?? 0.125
?C???? 0.125?? 0.125? -0.375
?C??? -0.125? -0.125? -0.375
?C???? 0.375?? 0.375?? 0.125
?C??? -0.375? -0.375?? 0.125
?C???? 0.375? -0.125? -0.375
?C??? -0.375?? 0.125? -0.375
?C??? -0.125?? 0.375? -0.375
?C???? 0.125? -0.375? -0.375
?C???? 0.375?? 0.375? -0.375
?C??? -0.375? -0.375? -0.375
?C??? -0.125?? 0.125?? 0.125
?C???? 0.375?? 0.125?? 0.125
?C??? -0.125? -0.375?? 0.125
?C??? -0.125?? 0.125? -0.375
?C???? 0.375? -0.375?? 0.125
?C???? 0.375?? 0.125? -0.375
?C??? -0.125? -0.375? -0.375
?C???? 0.375? -0.375? -0.375
?C???? 0.125? -0.125? -0.125
?C??? -0.375? -0.125? -0.125
?C???? 0.125?? 0.375? -0.125
?C???? 0.125? -0.125?? 0.375
?C??? -0.375?? 0.375? -0.125
?C??? -0.375? -0.125?? 0.375
?C???? 0.125?? 0.375?? 0.375
?C??? -0.375?? 0.375?? 0.375
K_POINTS {automatic}
?2 2 2 0 0 0
I have repeated runs for different smearing, different k_points also.
?Sending you one of the input files.
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Message: 1
Date: Mon, 5 Jul 2010 10:34:54 +0200
From: Gabriele Sclauzero <[email protected]>
Subject: Re: [Pw_forum] Problem in DOS results
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <FC6CD37D-AD91-4AC6-81A9-F89D070980A2 at sissa.it>
Content-Type: text/plain; charset="iso-8859-1"
Dear Padmaja,
???are you sure that your calculation has been converged wrt the k-point
sampling? I believe that if you build the supercell correctly and change the
k-point sampling accordingly you'll get the same DOS. In principle this should
hold even if you didn't converge wrt the size of the k-point mesh, though not
completely sure that this is true also for tetrahedra method occupations.
Please post at least the atomic positions, lattice parameters and the content
of the K_POINTS input card, otherwise it will be impossible to help you
further...
GS
Il giorno 04/lug/2010, alle ore 21.56, Padmaja Patnaik ha scritto:
> Dear all
>
> I am studying the properties of a compound semiconductor using super cell
> calculations. I have generated super cells by expanding the lattice constant
> 2times, 3 times and 4 times in all the directions. My calculations gives
> correct results for 2 times and 4 times extended super cells but not for 3
> times extended onel. I have made sure that the generated atomic co-ordinates
> are correct. I have tried fixing all the required parameters like, k points,
> ecutwfc and nbnd. But still its not working. after doing the scf calculations
> I do the DOS with occupations=tetrahedra. But the DOS plot for the second
> case is found to be much different from expected while for all other cases
> the results match. What can be the probable mistake i am doing? Please
> suggest.
>
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
? Gabriele Sclauzero, EPFL SB ITP CSEA
???PH H2 462, Station 3, CH-1015 Lausanne
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Message: 2
Date: Mon, 5 Jul 2010 10:42:34 +0200
From: Gabriele Sclauzero <[email protected]>
Subject: Re: [Pw_forum] Total magnetization and local magnetic moment
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <422DE4FD-F788-4D7E-87B0-9975E478EA02 at sissa.it>
Content-Type: text/plain; charset="iso-8859-1"
So, have you managed to converge the DOS first?
Again, if don't post some specific information about your system, as the input
files, part of the output files and a sketch of your procedure, it's almost
impossible to localize the problem.
GS
Il giorno 04/lug/2010, alle ore 23.09, Padmaja Patnaik ha scritto:
>? Dear all
>
> I am getting some surprising results. I am calculating for a semiconductor
> doped with a transition metal ( using single impurity atom in a super cell).
> The total magnetization value obtained is more than one and so also the local
> moment on the impurity atom. But when i performed calculations with
> relaxation, the total magnetic moment increases but the local moment goes to
> almost zero value, which is very surprising. I expect the local magnetic
> moment to be almost of the same value as the total. I have also checked other
> atoms in the super cell, all are showing zero local moments but still the
> total magnetic moment is increased after relaxation. Let me mention here I am
> taking the total magnetic moment from the scf.out file and local moments from
> pdos.out file.
>
>
> Please suggest me how to interpret this result? As per my understanding if a
> sample is showing ferromagnetic results after adding some impurity then it
> should be reflected on the local magnetic moment of the impurity atom too. In
> my results, this is the case before relaxation but not after relaxation,
> which is quite surprising.
>
> Regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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