You get this error because use specify fildvscf='dvscf'
In the documentation it is written: fildvscf CHARACTER Default: ' ' File where the the potential variation is written (for later use in electron-phonon calculation, see also fildrho). > With the same phonon input file, I have computed phonon band structure for > various compounds and I never faced any such warning I do not know what exactly you did, but it is not needed to specify fildvscf if you want just to compute phonons. Greetings, Iurii P.S.: My first name is Iurii, not Lurii; my last name is Timrov. So instead of Dr. Lurii one should write Dr. Timrov :) -- 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-boun...@lists.quantum-espresso.org> on behalf of Dr. K. C. Bhamu <kcbham...@gmail.com> Sent: Tuesday, December 1, 2020 2:53:06 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 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.tim...@epfl.ch<mailto:iurii.tim...@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-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Dr. K. C. Bhamu <kcbham...@gmail.com<mailto:kcbham...@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.tim...@epfl.ch<mailto:iurii.tim...@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-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Timrov Iurii <iurii.tim...@epfl.ch<mailto:iurii.tim...@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-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Dr. K. C. Bhamu <kcbham...@gmail.com<mailto:kcbham...@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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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