[QE-users] Error in routine diropn (34): can't open a connected unit
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Tue Dec 1 14:53:06 CET 2020
Dear Dr. Lurii,
Thank you for the good comment and providing the reference paper. I will
read it.
With the same phonon input file, I have computed phonon band structure for
various compounds and I never faced any such warning, Error in routine
diropn (34):.
Could you please make any comment on this? The present structure is a slab
while my previous structures were 3D structures.
Thank you
Bhamu
On Tue, Dec 1, 2020 at 7:15 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:
> 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> 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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