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

Timrov Iurii iurii.timrov at epfl.ch
Tue Dec 1 14:44:38 CET 2020


Dear Bhamu,


Actually it is not a warning, it just tells you which Hubbard manifold in DFT+U is used (you can have 'atomic' and 'ortho-atomic' orbitals for the Hubbard manifold, and the Phonon+U code supports only 'atomic'). So yes you can continue the calculation, and in the publication you should specify that the atomic orbitals were used (without the Lowdin orthogonalization). You can have a look at this paper for more details:

https://arxiv.org/abs/2010.13485


Greetings,

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 Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
Sent: Tuesday, December 1, 2020 2:37:16 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Error in routine diropn (34): can't open a connected unit

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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Timrov Iurii <iurii.timrov at epfl.ch<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Dr. K. C. Bhamu <kcbhamu85 at gmail.com<mailto: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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