[QE-users] Error in routine diropn (34): can't open a connected unit
Timrov Iurii
iurii.timrov at epfl.ch
Tue Dec 1 15:20:16 CET 2020
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-bounces at lists.quantum-espresso.org> on behalf of Dr. K. C. Bhamu <kcbhamu85 at 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.timrov at epfl.ch<mailto: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<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 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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