[Pw_forum] PHONON error with elph=.true. and trans=.false.

[Eyvaz Isaev]

As far as I know (may be obsolete info) "npool" was not implemented for electron-phonon calculations.

Bests,
Eyvaz.

 
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


________________________________
From: Jeonghun Yun <yjh9898 at postech.ac.kr>
To: pw_forum at pwscf.org
Sent: Monday, July 25, 2011 11:09 AM
Subject: [Pw_forum] PHONON error with elph=.true. and trans=.false.


 
I am trying to calculate the electron-phonon coupling with PHONON 4.2.1.
I modified the program to work with elph=.true. and trans=.false., referring PW_forum. (i.e I fixed the bug that known)
The previous PHONON calculation for mode frequencies were done earlier, but I found the problem.

The input is written below:
---------------------------------------------------

biGr_Ca

&inputph
    amass(1)=40.078
    amass(2)=12.011
    outdir='./'
    iverbosity=0
    prefix='CaGr131scf'
    niter_ph=100
    tr2_ph=1e-12
    fildyn='131.dyn'
    fildrho='rhoresp'
    fildvscf='potvar131'
    trans=.false.
    ldisp=.true.
    elph=.true.
    nq1=6, nq2=6, nq3=1
/
----------------------------------------------------

AND, I've found the problem: The program stops WITHOUT error message, just before the calculation.
-------------------------------------------------------------------------
.........
     site n.  atom      mass           positions (a_0 units)
        1        Ca  40.0780   tau( 1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for
                    q = (   0.0000000   0.0000000   0.0000000 )

     25 Sym.Ops. (with q -> -q+G )


     G cutoff =  553.0542  (  14740 G-vectors)     FFT grid: ( 48, 48,240)
     G cutoff =  201.1106  (   3234 G-vectors)  smooth grid: ( 30, 30,144)
     number of k points=    19  gaussian broad. (Ry)=  0.0300     ngauss =   1

     PseudoPot. # 1 for Ca read from file Ca.pbe-nsp-van.UPF
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  845 points,  6 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.200   1.200   1.200
                                                       1.200   1.200


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      2 modes -E_1u To be done

     Representation     2      1 modes -A_2u To be done


     PHONON       :     4.38s CPU time,        6.23s WALL time

-----------------------------------------------------------------------------------------

Please help me for this unexpected error.

P.S I wonder the trans=.false. calculation with 16 cpus in a pool is compatible with phonon frequency calculation with 64 cpus in 4 pools. The fildvscf is splat in four files...... 
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