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

[Timrov Iurii]

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<http://qe.in> and ph.in<http://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<http://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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