[Pw_forum] regression in phonon with SOC between v5.0.1 and v5.0.2

[Dal Corso Andrea]

The svn version is working on your example. Probably you have to update
the 5.0.2 version. Please see here:

http://qe-forge.org/pipermail/pw_forum/2012-December/100632.html

HTH,

Andrea


On Sun, 2013-01-06 at 07:22 +0100, Alaska Subedi wrote:
> Dear all,
> 
> There seems to be a regression in phonon calculations with SOC between
> versions 5.0.1 and 5.0.2.
> 
> I tested Pb (input files are below). While I seem to get results
> similar to dal Corso's J. Phys.: Condens. Matter 20, 445202 (2008)
> with version 5.0.1, the results from version 5.0.2 significantly
> differ. In particular, I get unstable modes away from Gamma.
> 
> >From version 5.0.1:
> 
>      q = (   -0.250000000   0.250000000  -0.250000000 )
> 
>  **************************************************************************
>      omega( 1) =       0.686784 [THz] =      22.908647 [cm-1]
>      omega( 2) =       0.686784 [THz] =      22.908647 [cm-1]
>      omega( 3) =       1.839691 [THz] =      61.365485 [cm-1]
>  **************************************************************************
> 
> >From version 5.0.2:
> 
>      q = (   -0.250000000   0.250000000  -0.250000000 )
> 
>  **************************************************************************
>      omega( 1) =      -0.312682 [THz] =     -10.429943 [cm-1]
>      omega( 2) =      -0.312682 [THz] =     -10.429943 [cm-1]
>      omega( 3) =       1.434735 [THz] =      47.857599 [cm-1]
>  **************************************************************************
> 
> The input files are same for both versions.
> 
> Pb.scf.in:
> &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     tprnfor = .true.
>     tstress = .true.
>     prefix='Pb-ph0',
>     pseudo_dir = './pseudo/',
>     outdir='./tmp/'
> /
> 
> &system
>     ibrav = 2
>     celldm(1) =  9.23
>     nat = 1
>     ntyp = 1
>     ecutwfc = 40
>     ecutrho = 400
>     occupations = 'smearing'
>     degauss = 0.010
>     lspinorb = .true.
>     noncolin = .true.
> /
> 
> &electrons
>     conv_thr = 1.0d-12
>     diagonalization = 'cg'
> !    mixing_mode = 'local-TF'
>     mixing_beta = 0.3d0
> /
> 
> ATOMIC_SPECIES
>  Pb  0.0     Pb.rel-pz-dn-rrkjus.UPF
> ATOMIC_POSITIONS crystal
> Pb       0.000   0.000  0.000
> K_POINTS  automatic
>   8  8  8  0  0  0
> 
> Pb.ph.in:
> phonons of Pb
> &inputph
>   tr2_ph = 1.0d-18
>   prefix = 'Pb-ph0'
>   alpha_mix(1) = 0.2
>   nmix_ph = 5,
>   amass(1) = 207.21
>   outdir = './tmp/'
>   fildyn = 'Pb-ph0.dyn'
>   ldisp = .true.
>   nq1 = 8, nq2 = 8, nq3 = 8
> /
> 
> Thanks,
> Alaska
> CPHT, Ecole Polytechnique, Paris
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