[QE-users] Error in routine diropn (34): can't open a connected unit

[Dr. K. C. Bhamu]

Dear Dr. Lurii,
Thank you for the suggestion.
Now the phonon calculation has started.

I am getting a new warning now:

Atomic wfc used for the projector on the Hubbard manifold are NOT
orthogonalized

     Calculating the dnsbare matrix...

     Calculating the dnsorth_cart matrix...

Can I ignore this warning?

Thank you very much
Bhamu



On Tue, Dec 1, 2020 at 6:09 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Actually you need to remove this: fildvscf='dvscf'
>
> Also I would remove this: electron_phonon= " "
>
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Timrov Iurii <iurii.timrov at epfl.ch>
> *Sent:* Tuesday, December 1, 2020 1:27:51 PM
> *To:* Quantum Espresso users Forum
> *Subject:* Re: [QE-users] Error in routine diropn (34): can't open a
> connected unit
>
>
> Can you share your PW and PH input and output files using Google Drive?
> Did you check whether the PW calculation finished successfully?
>
>
> If the PW calculation finished successfully, then you can try to remove
> recover=.true. in the PH input and try again.
>
>
> Greetings,
>
> Iurii
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of Dr.
> K. C. Bhamu <kcbhamu85 at gmail.com>
> *Sent:* Tuesday, December 1, 2020 12:04:50 PM
> *To:* Quantum Espresso users Forum
> *Subject:* [QE-users] Error in routine diropn (34): can't open a
> connected unit
>
> Dear Users
> I am trying to calculate the phonon band structure of Ni(OH)2 slab on a
> well converged scf.
>
> I am using QE version 6.6 (also tried 6.5 and 6.4.1). QE is compiled with
> the mkl-2020.2.254 parallel library.
> I am getting below error:
>
>      Error in routine diropn (34):
>      can't open a connected unit
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> I have checked the mailing list but it could not help me.
> For the bulk system, it is running well.
>
> Below are my qe.in and ph.in files:
>
> &CONTROL
>                  calculation = 'scf'
>                       outdir = './tmp'
>                   pseudo_dir = './'
>                       prefix = 'pwscf'
>                    verbosity = 'default'
>                etot_conv_thr = 0.00001
>                forc_conv_thr = 0.0001
>                        nstep = 400
>                      tstress = .true.
>                      tprnfor = .true.
>
> /
>
> &SYSTEM
>                        ibrav = 0
>                     celldm(1)=42.3160703759d0,
>                          nat = 15
>                         ntyp = 3
>                      ecutwfc = 85
>                      ecutrho = 680
>     starting_magnetization(1)= 1,
>     occupations='smearing', smearing='mv', degauss=0.005,
>     nspin=2,
>     lda_plus_u=.true.  Hubbard_U(1)=5.5
>
>  /
>  &ELECTRONS
>             electron_maxstep = 700
>                     conv_thr = 1.0D-8
>  /
> &IONS
>                 ion_dynamics = 'bfgs'
>  /
> &CELL
> /
> ATOMIC_SPECIES
> Ni     58.6934 ni_pbe_v1.4.uspp.F.UPF
> H      1.00794 H.pbe-rrkjus_psl.1.0.0.UPF
> O      15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
>
> ATOMIC_POSITIONS {crystal}
> Ni            0.4086271180        0.2500000000        0.0562779067
> Ni            0.5310297978        0.7500000000        0.1575988843
> Ni            0.6555917806        0.2500000000        0.2252620504
> H             0.3556718912        0.7500000000        0.7569475855
> H             0.4905989850        0.2500000000        0.7519547270
> H             0.6813126358        0.7500000000        0.8495914755
> H             0.3051177957        0.2500000000        0.2908234852
> H             0.4287025160        0.7500000000        0.4856771252
> H             0.5663785349        0.2500000000        0.5842143961
> O             0.3991582306        0.7500000000        0.7744084930
> O             0.5245603948        0.2500000000        0.8820391483
> O             0.6867859121        0.7500000000        1.0544632655
> O             0.3217306969        0.2500000000        0.0997462181
> O             0.4457256438        0.7500000000        0.2821321300
> O             0.5751880668        0.2500000000        0.3748931091
>
> CELL_PARAMETERS {alat}
>   1.000000000000d0  0.000000000000d0  0.000000000000d0
>   0.000000000000d0  0.142952837309d0  0.000000000000d0
>   0.000000000000d0  0.000000000000d0  0.209983610730d0
>
> K_POINTS automatic
> 1 4 4   0 0 0
>
>
> ph.in
>
> &inputph
> recover=.true.,
> tr2_ph = 1.0d-12
> prefix ='pwscf'
> alpha_mix =0.3
> ldisp = .true.,
> trans=.true.,
> fildvscf='dvscf'
> electron_phonon= " "
> nq1=1
> nq2=4
> nq3=4
> outdir ='./tmp'
> fildyn = 'slab.dyn'
> /
>
>
> Any suggestion will be appreciated.
>
> Thank you very much.
>
>
> K.C. Bhamu
> Postdoctoral Fellow
> University of Ulsan
> ROK
>
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