[QE-users] Error in routine diropn (34): can't open a connected unit
Lorenzo Paulatto
paulatz at gmail.com
Sat Dec 5 20:13:54 CET 2020
This is never going to converge, it is diverging and quite fast actually.
Check your system geometry and electronic properties (band structure, gap)
Regards
--
Lorenzo Paulatto
On Sat, 5 Dec 2020, 17:50 Dr. K. C. Bhamu, <kcbhamu85 at gmail.com> wrote:
> Dear Dr. Lurii
> My phonon band structure was not converged in 100 cycles.
> I am getting below message in last few iterations:
> Pert. # 1: Fermi energy shift (Ry) = -3.1160E+75 -9.3536E+49
>
> iter # 96 total cpu time : 40259.0 secs av.it.: 280.8
> thresh= 1.000E-02 alpha_mix = 0.300 |ddv_scf|^2 = 2.136+147
>
> What could be the possible issue?
> Below are my ph.in and scf.in files:
>
>
> &inputph
> recover=.true.,
> tr2_ph = 1.0d-12
> prefix ='pwscf'
> alpha_mix =0.3
> ldisp = .true.,
> trans=.true.,
> nq1=1
> nq2=4
> nq3=4
> outdir ='./tmp'
> fildyn = 'slab.dyn'
> /
>
>
> scf.in
>
> &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
>
>
> Thank you very much.
>
> 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
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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