[Pw_forum] gipaw impossible value for nrc [SOLVED]

[Tiana Davide]

Dear Ari 
Thanks for helping, The pseudo contained the GIPAW reconstruction data

After some research I found an that the problem was related to how they've been created. 
the &test namelist has to be added as explained in an old post here on PW FORUM 


Wed Apr 22 14:37:37 CEST 2009

The problem is quite complicated, but the resolution is simple: you have  
to explicitly specify the &test namelist when generating a pseudopotential  
with GIPAW data, otherwise if you have a "local" channel it won't be  
stored correctly in the GIPAW section of the UPF file.


Best
Davide 

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

Message: 9
Date: Mon, 18 Jan 2016 14:19:26 +0000
From: Tiana Davide <davide.tiana at epfl.ch>
Subject: [Pw_forum] gipaw impossible value for nrc
To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
Message-ID: <1453126759581.28869 at epfl.ch>
Content-Type: text/plain; charset="iso-8859-1"

Dear all

Running gipaw  I obtained this error:


     Error in routine init_gipaw_1 (1):
     impossible value for nrc


I tried having a look at the source finding it is related to this part of the code

! Rescale the wavefunctions so that int_0^rc f|psi|^2=1

but unfortunately I can't understand why my wavefunction is not good.

This was my scf input (the reason why KPOINT is 1 1 1 instead of gamma is because gipaw can't run at gamma point only)

 &control
    calculation='scf',
    title='test',
    prefix='test'
    wf_collect=.true.
 /
 &system
   ibrav=0,
   nat=108,
   ntyp=4,
   ecutwfc=90.0,
   vdw_corr='grimme-d2'
   london_s6=0.75,
   london_rcut=200,
   occupations='smearing',
   nbnd=360
   smearing='mv',
   degauss=0.05,
   nosym = .true.
 /
 &electrons
   conv_thr=1.0d-9,
   mixing_mode='local-TF',
   mixing_beta=0.6,
   mixing_ndim=18,
   mixing_fixed_ns=0,
   diagonalization='david',
 /
ATOMIC_SPECIES
Zn 65.39 Zn.pbesol-nc.UPF
C 12.01  C.pbesol-nc.UPF
O 15.999 O.pbesol-nc.UPF
H  1.0   H.pbesol-n-nc.UPF
CELL_PARAMETERS (angstrom)
  12.864276970   0.001769566  -0.000078626
  -2.150683724  13.146919645   0.003767210
  -2.138950926  -6.566647256  11.386346215
ATOMIC_POSITIONS()
....
....
KPOINTS(automatic)
1 1 1 0 0 0

Message: 11
Date: Mon, 18 Jan 2016 15:26:17 +0100 (CET)
From: Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
Subject: Re: [Pw_forum] gipaw impossible value for nrc
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <alpine.LSU.2.03.1601181523520.53330 at chem.uzh.ch>
Content-Type: text/plain; charset="iso-8859-15"


Dear Tiana, [Please add your name & affiliation in your next mail]

   Are you sure that your UPF pseudo potentials include the GIPAW
reconstruction data? The error message sounds like if this is not the
case, but I might be wrong. [ Davide...? ;) ]

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris
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