Re: [QE-users] Error in routine diropn (34): can't open a connected unit
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, 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:
>
>
>
> 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
>
>
> calculation = 'scf'
> outdir = './tmp'
> pseudo_dir = '.'
> prefix = 'pwscf'
>verbosity = 'default'
>etot_conv_thr = 0.1
>forc_conv_thr = 0.0001
>nstep = 400
> tstress = .true.
> tprnfor = .true.
>
> /
>
>
>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
>
> /
>
> electron_maxstep = 700
> conv_thr = 1.0D-8
> /
>
> ion_dynamics = 'bfgs'
> /
>
> /
> 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}
> Ni0.40862711800.250.0562779067
> Ni0.53102979780.750.1575988843
> Ni0.65559178060.250.2252620504
> H 0.35567189120.750.7569475855
> H 0.49059898500.250.7519547270
> H 0.68131263580.750.8495914755
> H 0.30511779570.250.2908234852
> H 0.42870251600.750.4856771252
> H 0.56637853490.250.5842143961
> O 0.39915823060.750.7744084930
> O 0.52456039480.250.8820391483
> O 0.68678591210.751.0544632655
> O 0.32173069690.250.0997462181
> O 0.44572564380.750.2821321300
> O 0.57518806680.250.3748931091
>
> CELL_PARAMETERS {alat}
> 1.d0 0.d0 0.d0
> 0.d0 0.142952837309d0 0.d0
> 0.d0 0.d0 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 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 on behalf of
>> Dr. K. C. Bhamu
>> *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
Re: [QE-users] Error in routine diropn (34): can't open a connected unit
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:
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
calculation = 'scf'
outdir = './tmp'
pseudo_dir = '.'
prefix = 'pwscf'
verbosity = 'default'
etot_conv_thr = 0.1
forc_conv_thr = 0.0001
nstep = 400
tstress = .true.
tprnfor = .true.
/
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
/
electron_maxstep = 700
conv_thr = 1.0D-8
/
ion_dynamics = 'bfgs'
/
/
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}
Ni0.40862711800.250.0562779067
Ni0.53102979780.750.1575988843
Ni0.65559178060.250.2252620504
H 0.35567189120.750.7569475855
H 0.49059898500.250.7519547270
H 0.68131263580.750.8495914755
H 0.30511779570.250.2908234852
H 0.42870251600.750.4856771252
H 0.56637853490.250.5842143961
O 0.39915823060.750.7744084930
O 0.52456039480.250.8820391483
O 0.68678591210.751.0544632655
O 0.32173069690.250.0997462181
O 0.44572564380.750.2821321300
O 0.57518806680.250.3748931091
CELL_PARAMETERS {alat}
1.d0 0.d0 0.d0
0.d0 0.142952837309d0 0.d0
0.d0 0.d0 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 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 on behalf of Dr.
> K. C. Bhamu
> *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 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
>> -
Re: [QE-users] Error in routine diropn (34): can't open a connected unit
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 on behalf of Dr. K. C. Bhamu 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 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 mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Dr. K. C. Bhamu 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 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 mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Timrov Iurii 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 mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Dr. K. C. Bhamu 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: calculation = 'scf' outdir = './tm
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 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 on behalf of Dr. > K. C. Bhamu > *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 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 on behalf of >> Timrov Iurii >> *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 on behalf of >> Dr. K. C. Bhamu >> *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: >> >> >> calculation = 'scf' >> outdir = './tmp' >> pseudo_dir = './' >> prefix = 'pwscf' >>verbosity = 'default' >>etot_conv_thr = 0.1 >>forc_conv_thr = 0.0001 >>nstep = 400 >> tstress = .true. >> tprnfor = .true. >> >> / >> >> >>ibrav = 0 >> celldm(1)=42.3160703759d0, >> nat = 15 >> ntyp = 3 >> ecutw
Re: [QE-users] Error in routine diropn (34): can't open a connected unit
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 on behalf of Dr. K. C.
Bhamu
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
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
mailto:users-boun...@lists.quantum-espresso.org>>
on behalf of Timrov Iurii 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
mailto:users-boun...@lists.quantum-espresso.org>>
on behalf of Dr. K. C. Bhamu 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:
calculation = 'scf'
outdir = './tmp'
pseudo_dir = './'
prefix = 'pwscf'
verbosity = 'default'
etot_conv_thr = 0.1
forc_conv_thr = 0.0001
nstep = 400
tstress = .true.
tprnfor = .true.
/
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
/
electron_maxstep = 700
conv_thr = 1.0D-8
/
ion_dynamics = 'bfgs'
/
/
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}
Ni0.40862711800.250.0562779067
Ni0.53102979780.750.1575988843
Ni0.65559178060.250.2252620504
H 0.35567189120.750.7569475855
H 0.49059898500.250.7519547270
H 0.68131263580.750.8495914755
H 0.30511779570.250.2908234852
H 0.42870251600.750.4856771252
H 0.56637853490.250.5842143961
O 0.39915823060.750.7744084930
O 0.52456039480.250.88203
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 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 on behalf of
> Timrov Iurii
> *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 on behalf of Dr.
> K. C. Bhamu
> *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:
>
>
> calculation = 'scf'
> outdir = './tmp'
> pseudo_dir = './'
> prefix = 'pwscf'
>verbosity = 'default'
>etot_conv_thr = 0.1
>forc_conv_thr = 0.0001
>nstep = 400
> tstress = .true.
> tprnfor = .true.
>
> /
>
>
>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
>
> /
>
> electron_maxstep = 700
> conv_thr = 1.0D-8
> /
>
> ion_dynamics = 'bfgs'
> /
>
> /
> 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}
> Ni0.40862711800.250.0562779067
> Ni0.53102979780.750.1575988843
> Ni0.65559178060.250.2252620504
> H 0.35567189120.750.7569475855
> H 0.49059898500.250.7519547270
> H 0.68131263580.750.8495914755
> H 0.30511779570.250.2908234852
> H 0.42870251600.750.4856771252
> H 0.56637853490.250.5842143961
> O 0.39915823060.750.7744084930
> O 0.52456039480.250.8820391483
> O 0.68678591210.751.0544632655
> O 0.32173069690.250.0997462181
> O 0.44572564380.750.2821321300
> O 0.57518806680.250.3748931091
>
> CELL_PARAMETERS {alat}
> 1.d0 0.d0 0.d0
> 0.d0 0.142952837309d0 0.d0
> 0.d0 0.d0 0.209983610730d0
>
> K_POINTS automatic
> 1 4 4 0 0 0
>
>
> ph.in
>
>
> recover=.true.,
> tr2_ph = 1.0d-12
&
Re: [QE-users] Error in routine diropn (34): can't open a connected unit
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 on behalf of Timrov
Iurii
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 on behalf of Dr. K. C.
Bhamu
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:
calculation = 'scf'
outdir = './tmp'
pseudo_dir = './'
prefix = 'pwscf'
verbosity = 'default'
etot_conv_thr = 0.1
forc_conv_thr = 0.0001
nstep = 400
tstress = .true.
tprnfor = .true.
/
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
/
electron_maxstep = 700
conv_thr = 1.0D-8
/
ion_dynamics = 'bfgs'
/
/
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}
Ni0.40862711800.250.0562779067
Ni0.53102979780.750.1575988843
Ni0.65559178060.250.2252620504
H 0.35567189120.750.7569475855
H 0.49059898500.250.7519547270
H 0.68131263580.750.8495914755
H 0.30511779570.250.2908234852
H 0.42870251600.750.4856771252
H 0.56637853490.250.5842143961
O 0.39915823060.750.7744084930
O 0.52456039480.250.8820391483
O 0.68678591210.751.0544632655
O 0.32173069690.250.0997462181
O 0.44572564380.750.2821321300
O 0.57518806680.250.3748931091
CELL_PARAMETERS {alat}
1.d0 0.d0 0.d0
0.d0 0.142952837309d0 0.d0
0.d0 0.d0 0.209983610730d0
K_POINTS automatic
1 4 4 0 0 0
ph.in<http://ph.in>
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
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 on behalf of Dr. K. C.
Bhamu
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:
calculation = 'scf'
outdir = './tmp'
pseudo_dir = './'
prefix = 'pwscf'
verbosity = 'default'
etot_conv_thr = 0.1
forc_conv_thr = 0.0001
nstep = 400
tstress = .true.
tprnfor = .true.
/
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
/
electron_maxstep = 700
conv_thr = 1.0D-8
/
ion_dynamics = 'bfgs'
/
/
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}
Ni0.40862711800.250.0562779067
Ni0.53102979780.750.1575988843
Ni0.65559178060.250.2252620504
H 0.35567189120.750.7569475855
H 0.49059898500.250.7519547270
H 0.68131263580.750.8495914755
H 0.30511779570.250.2908234852
H 0.42870251600.750.4856771252
H 0.56637853490.250.5842143961
O 0.39915823060.750.7744084930
O 0.52456039480.250.8820391483
O 0.68678591210.751.0544632655
O 0.32173069690.250.0997462181
O 0.44572564380.750.2821321300
O 0.57518806680.250.3748931091
CELL_PARAMETERS {alat}
1.d0 0.d0 0.d0
0.d0 0.142952837309d0 0.d0
0.d0 0.d0 0.209983610730d0
K_POINTS automatic
1 4 4 0 0 0
ph.in<http://ph.in>
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
[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:
calculation = 'scf'
outdir = './tmp'
pseudo_dir = './'
prefix = 'pwscf'
verbosity = 'default'
etot_conv_thr = 0.1
forc_conv_thr = 0.0001
nstep = 400
tstress = .true.
tprnfor = .true.
/
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
/
electron_maxstep = 700
conv_thr = 1.0D-8
/
ion_dynamics = 'bfgs'
/
/
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}
Ni0.40862711800.250.0562779067
Ni0.53102979780.750.1575988843
Ni0.65559178060.250.2252620504
H 0.35567189120.750.7569475855
H 0.49059898500.250.7519547270
H 0.68131263580.750.8495914755
H 0.30511779570.250.2908234852
H 0.42870251600.750.4856771252
H 0.56637853490.250.5842143961
O 0.39915823060.750.7744084930
O 0.52456039480.250.8820391483
O 0.68678591210.751.0544632655
O 0.32173069690.250.0997462181
O 0.44572564380.750.2821321300
O 0.57518806680.250.3748931091
CELL_PARAMETERS {alat}
1.d0 0.d0 0.d0
0.d0 0.142952837309d0 0.d0
0.d0 0.d0 0.209983610730d0
K_POINTS automatic
1 4 4 0 0 0
ph.in
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
