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 <[email protected]> Subject: [Pw_forum] gipaw impossible value for nrc To: "[email protected]" <[email protected]> Message-ID: <[email protected]> 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 <[email protected]> Subject: Re: [Pw_forum] gipaw impossible value for nrc To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> 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 / [email protected] / http://www.iki.fi/~apsi/ Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
