Re: [QE-users] Error in running DOS.x

2020-12-01 Thread Paolo Giannozzi 
On Wed, Dec 2, 2020 at 3:26 AM Yichen Qian  wrote:


> I don’t know which namelist I made mistake
>

it's written in the error message:

. Error in routine dos (1):
>
 reading dos namelist
>

so it's this one:

>
> 
>  prefix='Tungsten'
>  outdir='W_output/'
>  ngauss=1
>  degauss=1.5d-2
>  DeltaE=1.0d-2
>  fildos='Tungsten.dos'
> /
>

 Note that the error might be in the way you provide the input, not in the
namelist itself (which looks to me 100% correct)

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[QE-users] Error in running DOS.x

2020-12-01 Thread Yichen Qian 
Hi All,

I recently want to calculate the electronic density of state. I already ran the 
scf calculation and nscf calculation. But when I was running dos.x, I will get

 %%
 Error in routine dos (1):
 reading dos namelist
 %%

 stopping ...

I had do some research about this error. It looks like my nameless is somehow 
wrong. But I don’t know which namelist I made mistake. Below are some namelists 
of my calculations. I was using Linux 3.10.0-862.11.6.el7.x86_64 x86_64 system 
and vi editor to write files.

I appreciate your help and thanks in advance.

Best,
Yichen


SCF calculation:

calculation = 'scf',
restart_mode='from_scratch',
prefix = 'Tungsten',
pseudo_dir = '/home/yqian1/Potentials/',
tstress = .true.
tprnfor = .true.
outdir = 'W_output/',
etot_conv_thr = 1.0D-5,
forc_conv_thr =1.0D-4,

NSCF calculation:

calculation = 'nscf',
prefix = 'Tungsten',
pseudo_dir = '/home/yqian1/Potentials/',
tstress = .true.
tprnfor = .true.
outdir = 'W_output/',
etot_conv_thr = 1.0D-5,
forc_conv_thr =1.0D-4,

DOS calculation:

 prefix='Tungsten'
 outdir='W_output/'
 ngauss=1
 degauss=1.5d-2
 DeltaE=1.0d-2
 fildos='Tungsten.dos'
/
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Re: [QE-users] Error in routine diropn (34): can't open a connected unit

2020-12-01 Thread Timrov Iurii 
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 and ph.in files:


 calculation = 'scf'
  outdir = './tmp'
  pseudo_dir = './'
  prefix = 'pwscf'

Re: [QE-users] Error wrong ibrav

2020-12-01 Thread Paolo Giannozzi 
On Mon, Nov 30, 2020 at 10:52 AM Diship Srivastava <
dishipsrivast...@gmail.com> wrote:

ibrav = 0
>


> K_POINTS {crystal_b}
>

crystal_b is not compatible with ibrav=0, as stated in the documentation
(Doc/brillouin_zones.pdf)

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Binding energy for Graphene-metal interface

2020-12-01 Thread Giuseppe Mattioli 



Dear unknown user (please remember to always sign your posts with name  
and affiliation)


Your input is a good starting point for a newbie. think through the  
following hints/suggestions:


1) calculation = 'vc-relax'

You want to relax the lattice parameters of a (possibly) strained  
structure. This may lead to strange structures, different from  
expected. I suppose that no process can alter the subsiding Cu  
lattice, so that I suggest you to stick to Cu lattice parameters, or  
to optimize Cu bulk parameters and then use the results in a simple  
'relax' calculation


2) ecutwfc = 30, ecutrho = 240

Have you performed convergence tests (or used suggested values, they  
should be printed within the files)?

Quoting wallexact--- via users :

3) Cu.pz-dn-kjpaw_psl.0.2.UPF

you are using Perdew-Zunger (i.e., LDA) exchange-correlation this will  
lead to overbind the graphene sheet to Cu, but in a wrong "covalent"  
fashion rather than by means of dispersion forces. You should rather  
use a GGA functional, either adding a dispersion correction (like D3)  
or a dispersion correlation functional (maybe one belonging to the  
large family of vdwdf)


4) smearing='mv'

'mv' is correct for metals, but less stable than 'gaussian'. I suggest  
to optimize your system with the latter and then restart the converged  
system with the former.


HTH
Giuseppe


Hello All,
I started using QE this month and I'm interested in calculating the  
binding energy of graphene/cu(111) interface using just 1x1 unit  
cell of both.
I used vesta to create the cu(111) slab and also join the graphene  
with the cu(111) slab. I have an input file but I'm not certain if I  
got all the inputs correctly. Also, do I execute a 'vc-relax' or  
'relax' calculation?

Your advice would be highly appreciated.
Thanks,




GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

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Re: [QE-users] Error in routine diropn (34): can't open a connected unit

2020-12-01 Thread Dr. K. C. Bhamu 
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
>>  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
>> Ni

Re: [QE-users] QE-6.6 Error in routine scale_sym_ops (4): incompatible FFT grid

2020-12-01 Thread Paolo Giannozzi 
It works for me with the latest QE release (available since yesterday)

Paolo


On Mon, Nov 30, 2020 at 8:26 AM rekha sharma  wrote:

> Dear Sir
> Thank you very much for the quick response.
>
> I have changed the cell information to below but still have the same
> problem.
>
> I think my below positions are symmetric. If not then please suggest how I
> can generate the symmetric position.
>
> I have also run the job with "use_all_frac=.true.," in , but again
> the same problem.
>
>
>
>
> ATOMIC_POSITIONS {crystal}
> Zn  0.33  0.67  0.50
> Zn  0.67  0.33  0.00
>  O  0.33  0.67  0.879205
>  O  0.67  0.33  0.379205
>
>
> CELL_PARAMETERS {bohr}
>  6.20310162024244  0.00  0.00
> -3.10155081012122  5.37204358538636  0.00
>  0.00  0.00 10.00914233270343
>
>
> On Mon, Nov 30, 2020 at 12:19 PM Paolo Giannozzi 
> wrote:
>
>> On Mon, Nov 30, 2020 at 7:19 AM rekha sharma 
>> wrote:
>>
>>>
>>> https://gitlab.com/QEF/q-e/-/merge_requests/1069
>>>
>>> Could someone please help me what should I do to resolve this?
>>>
>>
>> you should use symmetric atomic positions and cell vectors, not
>> "quasi-symmetric" ones.
>>
>> Paolo
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> ___
>> 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
>
>
>
> --
>
>
>
>
> Best wishes
>
> Ms. Rekha
> Teaching Assistant,
> Department of Physics
> RK college, Jaipur, India
> Mob.: +11 91-95 790 71 697
> Email: rekha1997...@gmail.com
> ___
> 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



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
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

2020-12-01 Thread Timrov Iurii 
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 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 0.68678591210.75

Re: [QE-users] Error in routine diropn (34): can't open a connected unit

2020-12-01 Thread Dr. K. C. Bhamu 
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
> 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)
>

Re: [QE-users] Error in routine diropn (34): can't open a connected unit

2020-12-01 Thread Timrov Iurii 
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
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

2020-12-01 Thread Timrov Iurii 
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
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

2020-12-01 Thread Dr. K. C. Bhamu 
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