[Pw_forum] rdiaghg error # 122 in Phonon Calculation

[Sigifredo Sanchez-Carrera]

Dear PWscf list members:

I am trying to complete a SCF calculation with K_POINTS (gamma) to be able to
use the phcg.x tool as reported in example09; but I am getting an error message
in my output calculation (using C.pz-vbc.UPF and H.vbc.UPF pseudopotentials).

The error message looks like this:

--------
     iteration #  1     ecut=    30.00 ryd     beta=0.70
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from rdiaghg : error #       122
     info =/= 0
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
--------

What looks interesting for me is that I do not get this error message when I use
the following pseudopotentials in my input file:

C.pw91-van_ak.UPF
H.pw91-van_ak.UPF

C.pz-rrkjus.UPF
H.pz-rrkjus.UPF

But these pseudopotentials are not implemented in the phcg.x tool as shown in
the following error message:

--------
     nbndx  =    60  nbnd   =    60  natomwfc =    96  npwx   =    3230
     nelec  =  96.00  nkb   =   160  ngl    =   13407

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cg_readin : error #         1
     ultrasoft pseudopotential not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
--------

Is there any reason for the error # 122? What can I do? I have also added my
input file:

Thanks,
Sigifredo Sanchez-Carrera

&CONTROL
calculation = 'scf'
pseudo_dir = '/theoryfs/ccmst/bredas/home/sigi/QE-31/espresso-3.1/pseudo/' ,
outdir = '/theoryfs/ccmst/bredas/home/sigi/Naph-PWscf/Naph-LDA/tmp/' ,
                      prefix = 'naph-phonon' ,
                   verbosity = 'high' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
/
&SYSTEM
                       ibrav = 12 ,
                   celldm(1) = 15.3030010555 ,
                   celldm(2) = 1.06841195357 ,
                   celldm(3) = 0.735119782662 ,
                   celldm(4) = -0.564967003425 ,
                         nat = 36 ,
                        ntyp = 2 ,
                        nbnd = 60 ,
                     ecutwfc = 20.0 ,
                       nosym = .false. ,
/
&ELECTRONS
                    conv_thr = 1.0e-6 ,
                 mixing_beta = 0.6 ,
                 mixing_mode = 'plain'
/
ATOMIC_SPECIES
 C   12.001  C.pz-vbc.UPF
 H    1.008  H.vbc.UPF
ATOMIC_POSITIONS (crystal)
C        0.082335521   0.328301882   0.982725405
C        0.112617924   0.222270006   0.837846777
C        0.048726451   0.037863440   0.894571438
C        0.077065232   0.925858072   0.748744036
C        0.987151132   0.253851526   0.191290154
H        0.132264404   0.472813827   0.933376380
H        0.186798064   0.279232009   0.672069323
H        0.153099286   0.985761499   0.584451900
H        0.962496267   0.339761977   0.307904608
C        0.417664479   0.671698118   0.482725405
C        0.917664479   0.671698118   0.017274595
C        0.582335521   0.328301882   0.517274595
C        0.387382076   0.777729994   0.337846777
C        0.887382076   0.777729994   0.162153222
C        0.612617924   0.222270006   0.662153222
C        0.451273549   0.962136560   0.394571438
C        0.951273549   0.962136560   0.105428562
C        0.548726451   0.037863440   0.605428562
C        0.422934768   0.074141928   0.248744036
C        0.922934768   0.074141928   0.251255964
C        0.577065232   0.925858072   0.751255964
C        0.512848868   0.746148474   0.691290154
C        0.012848868   0.746148474   0.808709846
C        0.487151132   0.253851526   0.308709846
H        0.367735596   0.527186173   0.433376380
H        0.867735596   0.527186173   0.066623620
H        0.632264404   0.472813827   0.566623620
H        0.313201936   0.720767991   0.172069323
H        0.813201936   0.720767991   0.327930677
H        0.686798064   0.279232009   0.827930677
H        0.346900714   0.014238501   0.084451900
H        0.846900714   0.014238501   0.415548100
H        0.653099286   0.985761499   0.915548100
H        0.537503733   0.660238023   0.807904608
H        0.037503733   0.660238023   0.692095392
H        0.462496267   0.339761977   0.192095392
K_POINTS (gamma)

Thanks,

--
Sigifredo Sanchez-Carrera

Georgia Institute of Technology
School of Chemistry and Biochemistry
Boggs 1-90
770 State St. NW
Atlanta, GA 30332-0400

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