Re: [QE-users] Enabling van der Waal interaction

[Isaiah Moses]

You could find the following paper that compares different van der Waals
functionals useful:

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.153412

My regards,
Isaiah

On Fri, Aug 21, 2020 at 11:19 AM Fabrizio Ferrari <
ferrariruffino...@gmail.com> wrote:

> Dear Yuvam,
> I am not an expert of vdw interactions. If you don't know it already,
> there are some examples of vdw calculations with QE in folder
> 'test-suite/pw_vdw'. Not sure if you'll find what you are looking for, but
> perhaps you could start by having a look there.
> Best regards,
> Fabrizio
>
> On Fri, Aug 21, 2020 at 3:43 PM Yuvam Bhateja  wrote:
>
>> Hello experts,
>>
>> Can anyone give some valuable information on this?
>>
>> Thank you.
>>
>> Regards
>> Yuvam Bhateja
>> IIEST Shibpur
>>
>> On Mon, 17 Aug 2020, 2:04 pm Yuvam Bhateja,  wrote:
>>
>>> Dear experts,
>>>
>>> Hope you are doing well.
>>>
>>> I want to enable van der Waal interaction with my heterogeneous system
>>> having Cr2O3 and graphene stacked.
>>> The interaction between the layers is week van der Waal interaction but
>>> it wasn't mentioned what type of van der Waal in previous publications.
>>> My question is which XC correlation and type of pseudopotential will be
>>> best or at least better for which type of van der Waal forces?
>>>
>>> Thank you in advance.
>>>
>>> Regards
>>> Yuvam Bhateja
>>> B.Tech.
>>> E&Tc
>>> IIEST Shibpur
>>> India
>>>
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Physics Department
Central Michigan University
United States
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Re: [QE-users] How to define multiplication in QE job script

[Isaiah Moses]

Hi Soumyadeep,

This edited one should work, provided your script (without the ecutrho) was
okay.

My regards,
Isaiah

On Sat, Mar 14, 2020 at 12:51 AM Soumyadeep  wrote:

> Dear All,
>
> My query is regarding how to multiply any integer in any variable on
> quantum espresso job script.
>
> Suppose during convergence test I define ecut as variable "alat" and
> put multiple values in it (see attached script). Now how modify ecutrho
> = 8*$alat in each step. Only ecutrho = 8*$alat gives an error. Kindly
> help.
>
> with many thanks and best regards
> Soumyadeep
> ---
> Soumyadeep Ghosh,
> Senior Research Fellow,
> Homi Bhabha National Institute (HBNI),
> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
> Mob: (+91)9424664553
> User Lab: 0731244-2580
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>
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Physics Department
Central Michigan University
United States


run_ecut_edited
Description: Binary data
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Re: [QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

Thanks so much Dr Lorenzo.
The code is working fine with my ibrav conserved.
I appreciate your time and effort.

Kind regards,
Isaiah

On Thu, Nov 29, 2018 at 2:00 PM Lorenzo Paulatto  wrote:

>  > Okay, thanks for your mail.
>  > I tried to check and recompile again and getting this error message:
>  > *move_ions.f90:127: undefined reference to `remake_cell_'*
>
> Why don't you just take the entire code modified by me and use that
> instead? Just grab it with the command
>git clone https://gitlab.com/paulatz/q-e.git qe-lp
> which will take the code an put it in directory qe-lp, than just move
> into it, and ./configure && make as usual.
>
>
>
> On 11/29/18 3:30 PM, Isaiah Moses wrote:
> > *
> > *
> > I'm grateful for your help.
> > Isaiah
> >
> > On Thu, Nov 29, 2018 at 4:07 AM Lorenzo Paulatto  > <mailto:paul...@gmail.com>> wrote:
> >
> > Hello Isaiah,
> > The modified code should print quite a few new linessl in the
> > output, with the new celldm values and the modified cell. If you
> > don't see those, it means that either you did non change move_ions
> > correctly (send me the file) or that you did not recompile the code.
> >
> > Regards
> >
> > --
> > Lorenzo Paulatto
> > Written on a virtual keyboard with real fingers
> >
> > On Thu, 29 Nov 2018, 04:12 Isaiah Moses  > <mailto:imose...@gmail.com> wrote:
> >
> > Hi,
> >
> > With the two-line patch applied to move_ions.f90, there seems
> > not to be a difference from the result obtained without the
> change.
> >
> >   Here is my input:
> >
> > &CONTROL
> >calculation='vc-relax',
> >outdir='temp',
> >prefix='LiT1a',
> >pseudo_dir='/home/imoses/pseudo/',
> >verbosity='low',
> >nstep = 20
> > /
> > &system ! // aflow
> >   ibrav=7,   ! // free
> >   nat=16,! // a.atoms.size()
> >   ntyp=3 ! // a.num_each_type.size()
> >   A = 6.1
> >   !B = 6.1
> >   C = 6.1
> >ecutwfc=150,
> >occupations='smearing',
> >smearing='mv',
> >degauss=0.005d0,
> > /
> > &ELECTRONS
> >conv_thr=1d-6,
> >mixing_beta=0.4d0,
> > /
> > &ions
> > /
> > &cell
> >  press_conv_thr  = 0.5D0
> >  press   = 0.D0
> >  cell_dynamics   = 'bfgs'
> >  cell_factor = 8
> > /
> > ATOMIC_SPECIES
> >Li 6.9400d0 Li.pbe-mt_fhi.UPF
> >Ti 47.867d0 Ti.pbe-mt_fhi.UPF
> >O  15.999d0 O.pbe-mt_fhi.UPF
> >
> >
> > OUTPUT
> > the vc-relaxed geometry:
> >
> >   CELL_PARAMETERS (alat= 11.52732941)
> > 0.545360366  -0.680208816   0.546138738
> > 0.545925798   0.680865775   0.545533600
> >-0.482432298  -0.680038442   0.482482441
> >
> > ATOMIC_POSITIONS (crystal)
> > Li   0.37500   0.62500   0.25000
> > Li   0.37500   0.12500   0.75000
> > Li   0.87500   0.62500   0.25000
> > Li   0.37500   0.62500   0.75000
> > O0.642247701   0.416895441   0.762212185
> > O0.654820798   0.904654395   0.261942964
> > O0.654540137   0.904803229   0.737880733
> > O0.167126429   0.892250195   0.237885306
> > O0.095179202   0.345345605   0.238057036
> > O0.107752299   0.833104559   0.737787815
> > O0.095459863   0.345196771   0.762119267
> > O0.582873571   0.357749805   0.262114694
> > Ti   0.87500   0.12500   0.25000
> > Ti   0.87500   0.62500   0.75000
> > Ti   0.37500   0.12500   0.25000
> > Ti   0.87500   0.12500   0.75000
> > End final coordinates
> >
> >
> > Thanks for the help,
> > Isaiah
> >
> > On Mon, Nov 

Re: [QE-users] Unit of conv_thr

[Isaiah Moses]

Hi,
The unit of the energy being computed is Ry so the convergence should have
same unit.
Regards,
Isaiah

On Fri, Nov 30, 2018, 12:57 AM LEUNG Clarence  Dear QE users,
>
> What is the unit of Convergence threshold for selfconsistency (conv_thr =
> 1d-06)?
> eV? Ry? or arbitrary unit?
>
> Thanks.
>
> LIANG Xiongyi
> City University of Hong Kong
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Re: [QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

Okay, thanks for your mail.
I tried to check and recompile again and getting this error message:
*move_ions.f90:127: undefined reference to `remake_cell_'*

I'm grateful for your help.
Isaiah

On Thu, Nov 29, 2018 at 4:07 AM Lorenzo Paulatto  wrote:

> Hello Isaiah,
> The modified code should print quite a few new linessl in the output, with
> the new celldm values and the modified cell. If you don't see those, it
> means that either you did non change move_ions correctly (send me the file)
> or that you did not recompile the code.
>
> Regards
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On Thu, 29 Nov 2018, 04:12 Isaiah Moses 
>> Hi,
>>
>> With the two-line patch applied to move_ions.f90, there seems not to be a
>> difference from the result obtained without the change.
>>
>>  Here is my input:
>>
>> &CONTROL
>>   calculation='vc-relax',
>>   outdir='temp',
>>   prefix='LiT1a',
>>   pseudo_dir='/home/imoses/pseudo/',
>>   verbosity='low',
>>   nstep = 20
>> /
>> &system ! // aflow
>>  ibrav=7,   ! // free
>>  nat=16,! // a.atoms.size()
>>  ntyp=3 ! // a.num_each_type.size()
>>  A = 6.1
>>  !B = 6.1
>>  C = 6.1
>>   ecutwfc=150,
>>   occupations='smearing',
>>   smearing='mv',
>>   degauss=0.005d0,
>> /
>> &ELECTRONS
>>   conv_thr=1d-6,
>>   mixing_beta=0.4d0,
>> /
>> &ions
>> /
>> &cell
>> press_conv_thr  = 0.5D0
>> press   = 0.D0
>> cell_dynamics   = 'bfgs'
>> cell_factor = 8
>>/
>> ATOMIC_SPECIES
>>   Li 6.9400d0 Li.pbe-mt_fhi.UPF
>>   Ti 47.867d0 Ti.pbe-mt_fhi.UPF
>>   O  15.999d0 O.pbe-mt_fhi.UPF
>>
>>
>> OUTPUT
>> the vc-relaxed geometry:
>>
>>  CELL_PARAMETERS (alat= 11.52732941)
>>0.545360366  -0.680208816   0.546138738
>>0.545925798   0.680865775   0.545533600
>>   -0.482432298  -0.680038442   0.482482441
>>
>> ATOMIC_POSITIONS (crystal)
>> Li   0.37500   0.62500   0.25000
>> Li   0.37500   0.12500   0.75000
>> Li   0.87500   0.62500   0.25000
>> Li   0.37500   0.62500   0.75000
>> O0.642247701   0.416895441   0.762212185
>> O0.654820798   0.904654395   0.261942964
>> O0.654540137   0.904803229   0.737880733
>> O0.167126429   0.892250195   0.237885306
>> O0.095179202   0.345345605   0.238057036
>> O0.107752299   0.833104559   0.737787815
>> O0.095459863   0.345196771   0.762119267
>> O0.582873571   0.357749805   0.262114694
>> Ti   0.87500   0.12500   0.25000
>> Ti   0.87500   0.62500   0.75000
>> Ti   0.37500   0.12500   0.25000
>> Ti   0.87500   0.12500   0.75000
>> End final coordinates
>>
>>
>> Thanks for the help,
>> Isaiah
>>
>> On Mon, Nov 26, 2018 at 4:06 AM Lorenzo Paulatto 
>> wrote:
>>
>>> > But I'm not sure *PW/tools/cell2ibrav.f90*
>>> > I tried to recompile with and without adding *PW/tools/cell2ibrav.f90*
>>>
>>> Hello,
>>> do not include that file at all, it's an external tool that's not used
>>> here. Just apply the two-line patch to move_ions.f90
>>>
>>> cheers
>>>
>>> --
>>> Lorenzo Paulatto - Paris
>>> ___
>>> users mailing list
>>> users@lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student
>> Physics Department
>> Central Michigan University
>> Mt. Pleasant, MI 48859
>> ___
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>> users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ___
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> https://lists.quantum-espresso.org/mailman/listinfo/users



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Graduate Student
Physics Department
Central Michigan University
United States
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Re: [QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

Hi,

With the two-line patch applied to move_ions.f90, there seems not to be a
difference from the result obtained without the change.

 Here is my input:

&CONTROL
  calculation='vc-relax',
  outdir='temp',
  prefix='LiT1a',
  pseudo_dir='/home/imoses/pseudo/',
  verbosity='low',
  nstep = 20
/
&system ! // aflow
 ibrav=7,   ! // free
 nat=16,! // a.atoms.size()
 ntyp=3 ! // a.num_each_type.size()
 A = 6.1
 !B = 6.1
 C = 6.1
  ecutwfc=150,
  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,
/
&ELECTRONS
  conv_thr=1d-6,
  mixing_beta=0.4d0,
/
&ions
/
&cell
press_conv_thr  = 0.5D0
press   = 0.D0
cell_dynamics   = 'bfgs'
cell_factor = 8
   /
ATOMIC_SPECIES
  Li 6.9400d0 Li.pbe-mt_fhi.UPF
  Ti 47.867d0 Ti.pbe-mt_fhi.UPF
  O  15.999d0 O.pbe-mt_fhi.UPF


OUTPUT
the vc-relaxed geometry:

 CELL_PARAMETERS (alat= 11.52732941)
   0.545360366  -0.680208816   0.546138738
   0.545925798   0.680865775   0.545533600
  -0.482432298  -0.680038442   0.482482441

ATOMIC_POSITIONS (crystal)
Li   0.37500   0.62500   0.25000
Li   0.37500   0.12500   0.75000
Li   0.87500   0.62500   0.25000
Li   0.37500   0.62500   0.75000
O0.642247701   0.416895441   0.762212185
O0.654820798   0.904654395   0.261942964
O0.654540137   0.904803229   0.737880733
O0.167126429   0.892250195   0.237885306
O0.095179202   0.345345605   0.238057036
O0.107752299   0.833104559   0.737787815
O0.095459863   0.345196771   0.762119267
O0.582873571   0.357749805   0.262114694
Ti   0.87500   0.12500   0.25000
Ti   0.87500   0.62500   0.75000
Ti   0.37500   0.12500   0.25000
Ti   0.87500   0.12500   0.75000
End final coordinates


Thanks for the help,
Isaiah

On Mon, Nov 26, 2018 at 4:06 AM Lorenzo Paulatto  wrote:

> > But I'm not sure *PW/tools/cell2ibrav.f90*
> > I tried to recompile with and without adding *PW/tools/cell2ibrav.f90*
>
> Hello,
> do not include that file at all, it's an external tool that's not used
> here. Just apply the two-line patch to move_ions.f90
>
> cheers
>
> --
> Lorenzo Paulatto - Paris
> ___
> users mailing list
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>


-- 
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Graduate Student
Physics Department
Central Michigan University
Mt. Pleasant, MI 48859
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Re: [QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

Dear Dr Lorenzo,
You mentioned:
but I'm not sure it works with anything else than the git version of QE.

I'm using qe-6.2.0. What version of QE is 'git'?
I edited the Modules/latgen.f90 and PW/src/move_ions.f9
<https://gitlab.com/paulatz/q-e/raw/develop/PW/src/move_ions.f90>.
But I'm not sure *PW/tools/cell2ibrav.f90*
<https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82#bb1be36a3d991de31a09ade25dfd00a6f7a57302>
file is in the qe-6.2.0.
I tried to recompile with and without adding *PW/tools/cell2ibrav.f90*
<https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82#bb1be36a3d991de31a09ade25dfd00a6f7a57302>
but it ended in error "PW/src/pw_restart_new.f90:1098: undefined reference
to `lat2celldm_'"
in each case.

I'll appreciate further guidance on this please.

Kind regards,
Isaiah

On Sun, Nov 25, 2018 at 7:28 PM Isaiah Moses  wrote:

> Okay.
> Thanks Dr Lorenzo.
> I'm trying this out.
>
> Regards,
> Isaiah
>
> On Sun, Nov 25, 2018 at 9:29 AM Lorenzo Paulatto 
> wrote:
>
>> Actually, everything is in my gitlab fork.
>>
>> You need to take this version of Modules/latgen.f90:
>> https://gitlab.com/paulatz/q-e/raw/develop/Modules/latgen.f90
>> which contains an additional subroutines to recompute the new values of
>> celldm and regenerate the unit cell (which can change it slightly), than
>> call this new subroutine just before recips/volume in
>> PW/src/move_cell.f90 and PW/src/vcsmd.f90
>> like I did here:
>>
>> https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82
>>
>> You can just get my version of move_ions.f90 here:
>>https://gitlab.com/paulatz/q-e/raw/develop/PW/src/move_ions.f90
>> but I'm not sure it works with anything else than the git version of QE.
>>
>>
>> On 11/25/18 2:51 PM, Isaiah Moses wrote:
>> > Yes please, Dr Lorenzo.
>> > I've been struggling for weeks with keeping symmetry of structures in
>> > vc-relax.
>> > I'll appreciate your "tiny patch".
>> > Isaiah
>> >
>> > On Sun, Nov 25, 2018, 4:42 AM Lorenzo Paulatto > > <mailto:paul...@gmail.com> wrote:
>> >
>> >  > 2) If so, is there a way to do what I want? Keep the symmetry,
>> > and get a
>> >  > final structure that i still in the cubic form?
>> >  >
>> >
>> >
>> > If you are still interested, I have written a tiny patch that
>> conserves
>> > the "ibrav representation" of the crystal during the vc-relax
>> > procedure,
>> > it takes a few more iterations to optimize the structure, but it
>> seems
>> > to be stable. I'd like some feedback if anybody wants to test it.
>> >
>> > cheers
>> >
>> >
>> >
>> > --
>> > Lorenzo Paulatto - IMPMC - CNRS/SU - Paris
>> > ___
>> > users mailing list
>> > users@lists.quantum-espresso.org
>> > <mailto:users@lists.quantum-espresso.org>
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>> >
>> > ___
>> > users mailing list
>> > users@lists.quantum-espresso.org
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>>
>> --
>> Lorenzo Paulatto - Paris
>> ___
>> users mailing list
>> users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>
>
> --
> Isaiah Abu Moses
> Graduate Student
> Physics Department
> Central Michigan University
> USA
>


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Re: [QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

Okay.
Thanks Dr Lorenzo.
I'm trying this out.

Regards,
Isaiah

On Sun, Nov 25, 2018 at 9:29 AM Lorenzo Paulatto  wrote:

> Actually, everything is in my gitlab fork.
>
> You need to take this version of Modules/latgen.f90:
> https://gitlab.com/paulatz/q-e/raw/develop/Modules/latgen.f90
> which contains an additional subroutines to recompute the new values of
> celldm and regenerate the unit cell (which can change it slightly), than
> call this new subroutine just before recips/volume in
> PW/src/move_cell.f90 and PW/src/vcsmd.f90
> like I did here:
>
> https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82
>
> You can just get my version of move_ions.f90 here:
>https://gitlab.com/paulatz/q-e/raw/develop/PW/src/move_ions.f90
> but I'm not sure it works with anything else than the git version of QE.
>
>
> On 11/25/18 2:51 PM, Isaiah Moses wrote:
> > Yes please, Dr Lorenzo.
> > I've been struggling for weeks with keeping symmetry of structures in
> > vc-relax.
> > I'll appreciate your "tiny patch".
> > Isaiah
> >
> > On Sun, Nov 25, 2018, 4:42 AM Lorenzo Paulatto  > <mailto:paul...@gmail.com> wrote:
> >
> >  > 2) If so, is there a way to do what I want? Keep the symmetry,
> > and get a
> >  > final structure that i still in the cubic form?
> >  >
> >
> >
> > If you are still interested, I have written a tiny patch that
> conserves
> > the "ibrav representation" of the crystal during the vc-relax
> > procedure,
> > it takes a few more iterations to optimize the structure, but it
> seems
> > to be stable. I'd like some feedback if anybody wants to test it.
> >
> > cheers
> >
> >
> >
> > --
> > Lorenzo Paulatto - IMPMC - CNRS/SU - Paris
> > ___
> > users mailing list
> > users@lists.quantum-espresso.org
> > <mailto:users@lists.quantum-espresso.org>
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> > ___
> > users mailing list
> > users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
> ___
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> users@lists.quantum-espresso.org
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>


-- 
Isaiah Abu Moses
Graduate Student
Physics Department
Central Michigan University
USA
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Re: [QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

Yes please, Dr Lorenzo.
I've been struggling for weeks with keeping symmetry of structures in
vc-relax.
I'll appreciate your "tiny patch".
Isaiah

On Sun, Nov 25, 2018, 4:42 AM Lorenzo Paulatto  > 2) If so, is there a way to do what I want? Keep the symmetry, and get a
> > final structure that i still in the cubic form?
> >
>
>
> If you are still interested, I have written a tiny patch that conserves
> the "ibrav representation" of the crystal during the vc-relax procedure,
> it takes a few more iterations to optimize the structure, but it seems
> to be stable. I'd like some feedback if anybody wants to test it.
>
> cheers
>
>
>
> --
> Lorenzo Paulatto - IMPMC - CNRS/SU - Paris
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Re: [Pw_forum] Error while calculating Tc using Allen-Dynes formula

[Isaiah Moses]

Hi Pachineela,

Merry Christmas and happy new year in advance to you.

Check your phonon frequencies.
It looks as if you have negative (imaginary) frequencies and hence the
"NAN" in your calculation.

Regards,
Isaiah

On Mon, Dec 25, 2017 at 6:58 PM, pachineela rambabu 
wrote:

> Dear Forum, New year greetings to all.
>   After running lambda.x, I got the following output in
> lambda.out:
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> * lambda = 0.919464 (NaN )  =  NaN K  N(Ef)=
> 6.988731 at degauss= 0.005 lambda = 0.942358 (NaN )   w>=  NaN K  N(Ef)=  7.622487 at degauss= 0.010 lambda = 0.966873
> (NaN )  =  NaN K  N(Ef)=  7.828849 at degauss= 0.015
> lambda = 0.975391 (NaN )  =  NaN K  N(Ef)=  7.866457 at
> degauss= 0.020 lambda = 0.978280 (NaN )  =  NaN K
> N(Ef)=  7.865753 at degauss= 0.025 lambda = 0.977141 (NaN )
> =  NaN K  N(Ef)=  7.844630 at degauss= 0.030 lambda =
> 0.972642 (NaN )  =  NaN K  N(Ef)=  7.804841 at degauss=
> 0.035 lambda = 0.965423 (NaN )  =  NaN K  N(Ef)=
> 7.747033 at degauss= 0.040 lambda = 0.955786 (NaN )   w>=  NaN K  N(Ef)=  7.672706 at degauss= 0.045 lambda = 0.944028
> (NaN )  =  NaN K  N(Ef)=  7.584531 at degauss=
> 0.050lambdaomega_log  T_c   0.91946
> NaNNaN   0.94236   NaNNaN
> 0.96687   NaNNaN   0.97539
> NaNNaN   0.97828   NaNNaN
> 0.97714   NaNNaN   0.97264
> NaNNaN   0.96542   NaNNaN
> 0.95579   NaNNaN   0.94403
> NaNNaN*
> Actually, I used spin-orbit coupling in my calculation. My lambda.in file
> is:
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> *13.0 0.005  1   12   0.000  0.000  0.000   1.00
> 0.250  0.1443376  0.000   6.00   0.500  0.2886751
> 0.000   3.00   0.250  0.4330127  0.000   6.00
> 0.000  0.000  0.0763909   2.00   0.250  0.1443376
> 0.0763909  12.00   0.500  0.2886751  0.0763909   6.00
> 0.250  0.4330127  0.0763909  12.00   0.000  0.000
> 0.1527819   1.00   0.250  0.1443376  0.1527819   6.00
> 0.500  0.2886751  0.1527819   3.00   0.250  0.4330127
> 0.1527819
> 6.00elph_dir/elph.inp_lambda.1elph_dir/elph.inp_lambda.2elph_dir/elph.inp_lambda.3elph_dir/elph.inp_lambda.4elph_dir/elph.inp_lambda.5elph_dir/elph.inp_lambda.6elph_dir/elph.inp_lambda.7elph_dir/elph.inp_lambda.8elph_dir/elph.inp_lambda.9elph_dir/elph.inp_lambda.10elph_dir/elph.inp_lambda.11elph_dir/elph.inp_lambda.120.13
> *
>
> Please tell me where am I wrong and how to get Tc?
>
> thanks in advance,
> --
> *P. Rambabu*
> PhD Scholor
> Physics Department, IIT Hyderabad
> Kandi, SangaReddy, Telangana, India.
> Mobile: 9074508220.
>
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>



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University of Ibadan,
Nigeria
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Re: [Pw_forum] Phonon negative Frequency

[Isaiah Moses]

Dear Suresh,
I doubt if there is any way you can know if you'll have negative frequency
while the calculation is on.
However you can take note of some of the information in phonon user's guide
on how to avoid negative frequency.

Also, you can do a test run with a single q-point splitted among irreps in
order to save your time and computational resources.
Check example on how to split phonon calculation in case you are not
familiar with that.

All the best,
Isaiah.

On Wed, Nov 29, 2017 at 6:24 AM, Suresh A  wrote:

> Dear All,
>  I am ran phonon calculation for anatase previously and got
> negative frequencies. I was install QE-5.2.0 in serial mode and took days
> to finish the calculation in my desktop.
>
> Is there any way to know the negative frequency before the calculation
> ends? So that the time can be saved.
>  Thank You
>
>  Yours Sincerly,
>
> A.Suresh,
> Research Scholar,
> School of Physics,
> Madurai Kamaraj University,
> Madurai.
>
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>



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Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working

[Isaiah Moses]

Dear Dr Mitsuaki,

I've tried it with my structure but not working.
The method I'm using is however occupations = 'tetrahedra_opt' and not
smearing as in your example above.

I got an error:
--

 %%
 Error in routine seqopn (99):
 error opening ./_ph0/Hex.q_1/Hex.recover
 %%

 stopping ...

I checked the ./_ph0/Hex.q_1/ directory and there is not any *.recover file
there in.

My test example is start_q = 16
 last_q = 16
and the irreps from 1 to 24.

The right directory it should have gone for *recover file should therefore
be ./_ph0/Hex.q_16/ (which is not there actually).

I guess more work needed to be done on the coding.

Thanks a lot.

Meanwhile I've tried implementing tetrahedra method with the qe-6.1 but
alpha2f.x executable is missing.

Is there a way I can add alpha2f.x to qe-6.1 in other to implement
tetraherdra method of electron-phonon calculation successfully?

Thanks so much for your time.

Kind regards,
Isaiah

On Tue, Nov 28, 2017 at 11:45 AM, Isaiah Moses  wrote:

> Dear Dr Mitsuaki,
>
> Thanks so much for your mail.
>
> I'm trying the fix you've offered for the irreps with an 8 atoms hexagonal
> system and shall let you know the outcome.
>
> I appreciate your response.
>
> Isaiah
>
> On Tue, Nov 28, 2017 at 9:36 AM, Mitsuaki Kawamura <
> mkawam...@issp.u-tokyo.ac.jp> wrote:
>
>> Dear Isaiah
>>
>> Thank you for reporting.
>>
>> Part of this bug comes from the lack of the initialization of the
>> tetrahedron method.
>> I attached a patch file to fix it. However the recover-mode has another
>> bug.
>>
>> I tested the calculation of phonon of Al. as
>>
>> $ cat scf.in
>> &CONTROL
>>  calculation = 'scf' ,
>> prefix='al',
>> pseudo_dir = '../pseudo/',
>> outdir='./'
>> /
>> &SYSTEM
>>ibrav = 2,
>>celldm(1) = 7.628216862d0,
>>  nat = 1,
>> ntyp = 1,
>>  ecutwfc = 40.0 ,
>>  ecutrho = 150 ,
>> occupations = "smearing"
>> smearing = "m-p"
>> degauss = 0.05
>> /
>>  &ELECTRONS
>> /
>> ATOMIC_SPECIES
>>  Al   26.98000  Al.pbe-n-rrkjus_psl.0.1.UPF
>> ATOMIC_POSITIONS alat
>>  Al  0.00.00.0
>> K_POINTS automatic
>>  8 8 8 0 0 0
>> $ pw.x -in scf.in
>> $ cat ph1.in
>> Al Phonon
>> &INPUTPH
>> outdir = "./"
>> prefix = "al"
>> start_irr = 1
>> last_irr = 1
>> recover = .true.
>> /
>> 0.5 0.5 0.5
>> $ ph.x -in ph1.in
>> $ cat ph2.in
>> Al Phonon
>> &INPUTPH
>> outdir = "./"
>> prefix = "al"
>> start_irr = 2
>> last_irr = 2
>> recover = .true.
>> /
>> 0.5 0.5 0.5
>> $ ph.x -in ph2.in
>>
>> Then I found standard outputs as
>>
>>  Representation #  2 modes #   2  3
>>
>>  Self-consistent Calculation
>>  kpoint   1 ibnd solve_linter: root not convergedNaN
>>  kpoint   1 ibnd solve_linter: root not convergedNaN
>>  kpoint   2 ibnd solve_linter: root not convergedNaN
>>   :
>>
>> By the way, you can perform successfully the distributed computation as
>> $ cat ph1.in
>> :
>> start_irr = 1
>> last_irr = 1
>> recover = .false.
>> :
>> $ ph.x -in ph1.in
>> $ cat ph2.in
>> :
>> start_irr = 2
>> last_irr = 2
>> recover = .false.
>> :
>> $ ph.x -in ph2.in
>> $ cat ph_collect.in
>> :
>> !start_irr =
>> !last_irr =
>> recover = .true.
>> :
>> $ ph.x -in ph_collect.in
>>
>> Best regards,
>> Mitsuaki Kawamura
>>
>> --
>> --
>> Dr. Mitsuaki Kawamura
>> Software Advancement Team
>> Supercomputer Section
>> Materials Design and Characterization Laboratory
>> The Institute for Solid State Physics, Kashiwa, Japan
>> e-mail : mkawam...@issp.u-tokyo.ac.jp
>> --
>>
>> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
>> Behalf Of Isaiah Moses
>> Sent: Tuesday, November 28, 2017 8:53 AM
>> To: PWSCF Forum 
>> Subj

Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working

[Isaiah Moses]

Dear Dr Mitsuaki,

Thanks so much for your mail.

I'm trying the fix you've offered for the irreps with an 8 atoms hexagonal
system and shall let you know the outcome.

I appreciate your response.

Isaiah

On Tue, Nov 28, 2017 at 9:36 AM, Mitsuaki Kawamura <
mkawam...@issp.u-tokyo.ac.jp> wrote:

> Dear Isaiah
>
> Thank you for reporting.
>
> Part of this bug comes from the lack of the initialization of the
> tetrahedron method.
> I attached a patch file to fix it. However the recover-mode has another
> bug.
>
> I tested the calculation of phonon of Al. as
>
> $ cat scf.in
> &CONTROL
>  calculation = 'scf' ,
> prefix='al',
> pseudo_dir = '../pseudo/',
> outdir='./'
> /
> &SYSTEM
>ibrav = 2,
>celldm(1) = 7.628216862d0,
>  nat = 1,
> ntyp = 1,
>  ecutwfc = 40.0 ,
>  ecutrho = 150 ,
> occupations = "smearing"
> smearing = "m-p"
> degauss = 0.05
> /
>  &ELECTRONS
> /
> ATOMIC_SPECIES
>  Al   26.98000  Al.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS alat
>  Al  0.00.00.0
> K_POINTS automatic
>  8 8 8 0 0 0
> $ pw.x -in scf.in
> $ cat ph1.in
> Al Phonon
> &INPUTPH
> outdir = "./"
> prefix = "al"
> start_irr = 1
> last_irr = 1
> recover = .true.
> /
> 0.5 0.5 0.5
> $ ph.x -in ph1.in
> $ cat ph2.in
> Al Phonon
> &INPUTPH
> outdir = "./"
> prefix = "al"
> start_irr = 2
> last_irr = 2
> recover = .true.
> /
> 0.5 0.5 0.5
> $ ph.x -in ph2.in
>
> Then I found standard outputs as
>
>  Representation #  2 modes #   2  3
>
>  Self-consistent Calculation
>  kpoint   1 ibnd solve_linter: root not convergedNaN
>  kpoint   1 ibnd solve_linter: root not convergedNaN
>  kpoint   2 ibnd solve_linter: root not convergedNaN
>   :
>
> By the way, you can perform successfully the distributed computation as
> $ cat ph1.in
> :
> start_irr = 1
> last_irr = 1
> recover = .false.
> :
> $ ph.x -in ph1.in
> $ cat ph2.in
> :
> start_irr = 2
> last_irr = 2
> recover = .false.
> :
> $ ph.x -in ph2.in
> $ cat ph_collect.in
> :
> !start_irr =
> !last_irr =
> recover = .true.
> :
> $ ph.x -in ph_collect.in
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> --
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mkawam...@issp.u-tokyo.ac.jp
> --
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Isaiah Moses
> Sent: Tuesday, November 28, 2017 8:53 AM
> To: PWSCF Forum 
> Subject: Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working
>
>  More precisely,
> For phonon calculation to resume after stopping, the following errors were
> obtained:
>
> Representation # 13 mode #  13
>
>  Self-consistent Calculation
>  kpoint   1 ibnd  22 solve_linter: root not convergedNaN
>  kpoint   2 ibnd  22 solve_linter: root not convergedNaN
>  kpoint   3 ibnd  22 solve_linter: root not convergedNaN
> .
> .
> .
>  kpoint 286 ibnd  22 solve_linter: root not convergedNaN
>  kpoint 287 ibnd  22 solve_linter: root not convergedNaN
>  kpoint 288 ibnd  22 solve_linter: root not convergedNaN
>
>  
> %%
>  Error in routine broyden (3):
>  factorization
>  
> %%
>
>  stopping ...
>
> And I would have to remove _ph0 directory for the calculation to start
> afresh again.
> Thanks,
> Isaiah
>
>
> On Mon, Nov 27, 2017 at 8:17 PM, Isaiah Moses <mailto:imose...@gmail.com>
> wrote:
> Dear all,
> I've tried to split phonon calculation among the irreps, collect the
> results to obtain the dynamical matrix using qe-6.2 (optimized tetrahedron
> method) as I would usually do with qe-6.1 and qe-5.4.
> With the recover=.true., the calculation would not use the results of the
> different irreps that had already been computed but instead started all
> over the whole calculation again.
> I've tried to just stop phonon calculation (without splitting) and
> resubmit again and the same thing occurred, th

Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working

[Isaiah Moses]

 More precisely,
For phonon calculation to resume after stopping, the following errors were
obtained:

Representation # 13 mode #  13

 Self-consistent Calculation
 kpoint   1 ibnd  22 solve_linter: root not convergedNaN
 kpoint   2 ibnd  22 solve_linter: root not convergedNaN
 kpoint   3 ibnd  22 solve_linter: root not convergedNaN
.
.
.
 kpoint 286 ibnd  22 solve_linter: root not convergedNaN
 kpoint 287 ibnd  22 solve_linter: root not convergedNaN
 kpoint 288 ibnd  22 solve_linter: root not convergedNaN

 %%
 Error in routine broyden (3):
 factorization
 %%

 stopping ...


And I would have to remove _ph0 directory for the calculation to start
afresh again.

Thanks,
Isaiah


On Mon, Nov 27, 2017 at 8:17 PM, Isaiah Moses  wrote:

> Dear all,
> I've tried to split phonon calculation among the irreps, collect the
> results to obtain the dynamical matrix using qe-6.2 (optimized tetrahedron
> method) as I would usually do with qe-6.1 and qe-5.4.
>
> With the recover=.true., the calculation would not use the results of the
> different irreps that had already been computed but instead started all
> over the whole calculation again.
>
> I've tried to just stop phonon calculation (without splitting) and
> resubmit again and the same thing occurred, the whole calculation started
> all over.
>
> It seems there is a problem with the recover=.true. option in qe-6.2
> release.
>
> Any assistant in getting out of this shall be appreciated.
>
> I appreciate your anticipated response,
> Isaiah
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>



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University of Ibadan,
Nigeria
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[Pw_forum] qe-6.2 Phonon recover=.true. Not Working

[Isaiah Moses]

Dear all,
I've tried to split phonon calculation among the irreps, collect the
results to obtain the dynamical matrix using qe-6.2 (optimized tetrahedron
method) as I would usually do with qe-6.1 and qe-5.4.

With the recover=.true., the calculation would not use the results of the
different irreps that had already been computed but instead started all
over the whole calculation again.

I've tried to just stop phonon calculation (without splitting) and resubmit
again and the same thing occurred, the whole calculation started all over.

It seems there is a problem with the recover=.true. option in qe-6.2
release.

Any assistant in getting out of this shall be appreciated.

I appreciate your anticipated response,
Isaiah

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Physics Department,
University of Ibadan,
Nigeria
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Re: [Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

[Isaiah Moses]

Dear Dr Paolo,
I'm pleased to report that with the added lines of code to the file as you
mailed above, the fildyn and fildvscf from phonon calculation are properly
read for the subsequent el-phonon calculation.

Thanks so much for your time and effort.
I'm grateful,
Isaiah

On Sat, Nov 25, 2017 at 6:22 PM, Isaiah Moses  wrote:

> Dear Dr Paolo,
> Thanks a lot for the code.
> I've added the lines to the file.
> The calculations are ongoing and I shall let you know the outcome.
>
> I'm grateful,
> Isaiah
>
> On Fri, Nov 24, 2017 at 9:35 PM, Paolo Giannozzi 
> wrote:
>
>> After line 205 of PHonon/PH/elphon.f90, add these 6 lines; then recompile.
>>
>>   IF ( ibrav_ == 0 ) THEN
>>  READ (iudyn, '(a)') line
>>  READ (iudyn, '(a)') line
>>  READ (iudyn, '(a)') line
>>  READ (iudyn, '(a)') line
>>   END IF
>>
>> On Fri, Nov 24, 2017 at 8:04 AM, Isaiah Moses  wrote:
>>
>>> Thanks a lot Dr Paolo,
>>>
>>> Yes, I have ibrav = 0 after doing a vc-relax of my structure.
>>>
>>> I've seen the link but the fix?
>>> I'm trying to understand the fix, does it mean I can't have ibrav =0?
>>>
>>> Your comment is highly appreciated.
>>>
>>> Isaiah
>>>
>>> On Thu, Nov 23, 2017 at 10:08 PM, Paolo Giannozzi >> > wrote:
>>>
>>>> On Thu, Nov 23, 2017 at 11:40 AM, Isaiah Moses 
>>>> wrote:
>>>>
>>>>  Reading dynamics matrix from file Hex.dyn3
>>>>> ---
>>>>> Primary job  terminated normally, but 1 process returned
>>>>> a non-zero exit code.. Per user-direction, the job has been aborted.
>>>>> ---
>>>>>
>>>>
>>>> are you by any chance using ibrav = 0? if so, there is a simple fix
>>>> (https://gitlab.com/QEF/q-e/commit/d93cbbb7fc5bcf6cd5effce83
>>>> 8dce32309f02357)
>>>>
>>>>
>>>>> I've checked to ensure the same name were used for the prefix, fildyn
>>>>> and fildvscf
>>>>> in both phonon and el-ph input files.
>>>>>
>>>>>
>>>>> Any help in resolving this shall be greatly appreciated.
>>>>>
>>>>> Isaiah
>>>>>
>>>>>
>>>>> --
>>>>> Isaiah Abu Moses
>>>>> Graduate Student,
>>>>> Physics Department,
>>>>> University of Ibadan,
>>>>> Nigeria
>>>>>
>>>>> ___
>>>>> Pw_forum mailing list
>>>>> Pw_forum@pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>>>> <+39%200432%20558222>
>>>>
>>>>
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Isaiah Abu Moses
>>> Graduate Student,
>>> Physics Department,
>>> University of Ibadan,
>>> Nigeria
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> 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
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>



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Re: [Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

[Isaiah Moses]

Dear Dr Paolo,
Thanks a lot for the code.
I've added the lines to the file.
The calculations are ongoing and I shall let you know the outcome.

I'm grateful,
Isaiah

On Fri, Nov 24, 2017 at 9:35 PM, Paolo Giannozzi 
wrote:

> After line 205 of PHonon/PH/elphon.f90, add these 6 lines; then recompile.
>
>   IF ( ibrav_ == 0 ) THEN
>  READ (iudyn, '(a)') line
>  READ (iudyn, '(a)') line
>  READ (iudyn, '(a)') line
>  READ (iudyn, '(a)') line
>   END IF
>
> On Fri, Nov 24, 2017 at 8:04 AM, Isaiah Moses  wrote:
>
>> Thanks a lot Dr Paolo,
>>
>> Yes, I have ibrav = 0 after doing a vc-relax of my structure.
>>
>> I've seen the link but the fix?
>> I'm trying to understand the fix, does it mean I can't have ibrav =0?
>>
>> Your comment is highly appreciated.
>>
>> Isaiah
>>
>> On Thu, Nov 23, 2017 at 10:08 PM, Paolo Giannozzi 
>> wrote:
>>
>>> On Thu, Nov 23, 2017 at 11:40 AM, Isaiah Moses 
>>> wrote:
>>>
>>>  Reading dynamics matrix from file Hex.dyn3
>>>> ---
>>>> Primary job  terminated normally, but 1 process returned
>>>> a non-zero exit code.. Per user-direction, the job has been aborted.
>>>> ---
>>>>
>>>
>>> are you by any chance using ibrav = 0? if so, there is a simple fix
>>> (https://gitlab.com/QEF/q-e/commit/d93cbbb7fc5bcf6cd5effce83
>>> 8dce32309f02357)
>>>
>>>
>>>> I've checked to ensure the same name were used for the prefix, fildyn
>>>> and fildvscf
>>>> in both phonon and el-ph input files.
>>>>
>>>>
>>>> Any help in resolving this shall be greatly appreciated.
>>>>
>>>> Isaiah
>>>>
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>>
>>>> ___
>>>> Pw_forum mailing list
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>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>>> <+39%200432%20558222>
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>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
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>
>
>
> --
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> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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Re: [Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

[Isaiah Moses]

Thanks a lot Dr Paolo,

Yes, I have ibrav = 0 after doing a vc-relax of my structure.

I've seen the link but the fix?
I'm trying to understand the fix, does it mean I can't have ibrav =0?

Your comment is highly appreciated.

Isaiah

On Thu, Nov 23, 2017 at 10:08 PM, Paolo Giannozzi 
wrote:

> On Thu, Nov 23, 2017 at 11:40 AM, Isaiah Moses  wrote:
>
>  Reading dynamics matrix from file Hex.dyn3
>> ---
>> Primary job  terminated normally, but 1 process returned
>> a non-zero exit code.. Per user-direction, the job has been aborted.
>> ---
>>
>
> are you by any chance using ibrav = 0? if so, there is a simple fix
> (https://gitlab.com/QEF/q-e/commit/d93cbbb7fc5bcf6cd5effce83
> 8dce32309f02357)
>
>
>> I've checked to ensure the same name were used for the prefix, fildyn and
>> fildvscf
>> in both phonon and el-ph input files.
>>
>>
>> Any help in resolving this shall be greatly appreciated.
>>
>> Isaiah
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
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>
>
>
> --
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> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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[Pw_forum] Fwd: Optimized tetrahedron method El-Ph Calculation Error

[Isaiah Moses]

Dear all,
I've successfully ran phonon and el-ph calculation for the tetra_example in
the qe-6.2 phonon example directory.

I've also ran the calculation for MgB by splitting the job among q-points
without any problem.

Running my hexagonal structure is however giving me error.

The phonon calculation for each q-points was done successfully but
proceeding to the electron-phonon calculation were stopped at the point
below.

I had ensured that wf_collect = .true. was specified in the pw run.

Reading dVscf from file dv
 Reading dynamics matrix from file Hex.dyn3
---
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
---
--

I've checked to ensure the same name were used for the prefix, fildyn and
fildvscf
in both phonon and el-ph input files.


Any help in resolving this shall be greatly appreciated.

Isaiah


-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria



-- 
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[Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

[Isaiah Moses]

Dear all,
I've successfully ran phonon and el-ph calculation for the tetra_example in
the qe-6.2 phonon example directory.

I've also ran the calculation for MgB by splitting the job among q-points
without any problem.

Running my hexagonal structure is however giving me error.

The phonon calculation for each q-points was done successfully but
proceeding to the electron-phonon calculation were stopped at the point
below.

I had ensured that wf_collect = .true. was specified in the pw run.

Reading dVscf from file dv
 Reading dynamics matrix from file Hex.dyn3
---
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
---
--

I've checked to ensure the same name were used for the prefix, fildyn and
fildvscf
in both phonon and el-ph input files.


Any help in resolving this shall be greatly appreciated.

Isaiah


-- 
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Nigeria
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Re: [Pw_forum] grid phonon calculation at non-gamma point cannot reach convergence

[Isaiah Moses]

Hi Yuan,
Your structure seems big, many nbnd.
For such structure, smaller value of alpha_mix(1) in phonon input is
helpful for convergence.
Non inclusion of alpha_mix(1) in your input file implies that the default
value of 0.7 would be used.
Include alpha_mix(1) and use smaller value such as 0.2.

If that doesn't solve the problem, you may need to increase the convergence
threshold tr2_ph.

It is also helpful to split your job along the q-points. This will enable
you monitor the convergence of different q-point and adjust parameters such
as alpha_mix(1) and tr2_ph accordingly.

Best,
Isaiah

On Mon, Oct 2, 2017 at 12:51 PM, yuan liang  wrote:

> Dear QE developers and users,
>
> Recently I'm trying to calculate phonon dos via ph.x, however, although I
> can get fine convergence result at gamma point, ph.x cannot reach
> convergence within 100 steps and stop automaticly at the 1st non gamma
> point on my mesh.
>
> The material is YVO3, orthorhombic, with 4 Y atom, 4 V atom and 12 O atom
> per unit cell.
>
> The QE version is 5.4.0
>
> I tried both GGA PBEsol USPP and LDA USPP(from THEOS SSSP)
>
> Are there any methods to solve this problem? Any suggestion will be welcome.
>
> Here are my input files:
> *scf calculation*
> &control
>calculation= 'scf',
>restart_mode= 'from_scratch',
>prefix='YVO3_exc',
>pseudo_dir = '...',
>outdir= '...',
>wf_collect=.true.,
>tprnfor=.true., tstress=.true.
> /
> &system
>  ibrav = 8,
>  celldm(1) = 9.9893,
>  celldm(2) = 1.0581,
>  celldm(3) = 1.4296,
>  nat = 20,
>  ntyp = 3,
>  ecutwfc = 60,
>  ecutrho = 480,
>  ecfixed = 60,
>  qcutz = 20,
>  q2sigma = 5,
>  occupations= 'smearing', smearing='gauss', degauss=0.01,
> /
> &electrons
>  mixing_beta = 0.4,
>  mixing_mode = 'plain',
>  conv_thr = 1.0d-10,
> /
> ATOMIC_SPECIES
>  Y 88.906 y_lda_v1.4.uspp.F.UPF
>  V 50.942 v_lda_v1.4.uspp.F.UPF
>  O 15.999 o_lda_v1.2.uspp.F.UPF
> ATOMIC_POSITIONS crystal
>  Y 0.97830 0.07150 0.25000
>  ...
>  O 0.18720 0.20040 0.55663
> K_POINTS automatic
>  6 6 4 0 0 0
> *phonon calculation on grid*
> &inputph
>  prefix='YVO3_exc',
>  outdir='...',
>  recover=.true.,
>  *ldisp=.true*.,
>  nq1=6,
>  nq2=6,
>  nq3=4,
>  tr2_ph=1.0d-14,
>  fildyn='YVO3_dyn.G',
>  amass(1)=80.906,
>  amass(2)=50.942,
>  amass(3)=15.999,
> /
> 0.00 0.00 0.00
>
> Best regards,
>
> Yuan Liang
> Physics Department,
> University of Virginia
>
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Re: [Pw_forum] Structuring CELL_PARAMETER

[Isaiah Moses]

Hello Omamuyovwi,
You can just do a vc-relax for your structure then you will obtain
appropriate cell_parameters.

I observe your mail always goes to my spam folder, I wouldn't know if
others also receive them in spam folder.
I'll advice you sign up with a different email, may be gmail, to ensure
your mails aren't marked as spam.

Regards,
Isaiah

On Fri, Sep 29, 2017 at 8:28 AM, Omamuyovwi Akemu  wrote:

> Dear QE users,
>
> I apologize if the question seem trivial. I have searched the pw-forum
> archive for a solution but did not get any.
>
> I want to set up the input of a BCC material using ibrav= 0
> When I set ibrav=3, the structure looks okay from xcrysden
> &SYSTEM
>   ibrav   = 3,
>   celldm(1)   = 6.475745143,
>   nat = 1,
>   ntyp= 1,
>
>
> But with ibav=0 and the CELL_PARAMETER card included, the structure looks
> different (not BCC).
> &SYSTEM
>   ibrav   = 0,
>   celldm(1)   = 6.475745143,
>   nat = 1,
>   ntyp= 1,
> .
> CELL_PARAMETERS
>   0.50   0.50   0.50
>  -0.50   0.50   0.50
>  -0.50  -0.50   0.50
>
>
> However, I noticed that with ibrav=0 and
> CELL_PARAMETERS
> 1.0   0.0   0.0
> 0.0   1.0   0.0
> 0.0   0.0   1.0
> using the vectors of a simple cubic material and ntyp =2 at  atomic
> postions 0,0,0 and 1/2,1/2,1/2, the structure is seen as BCC from xcrysden.
>
> I desire to use ibrav=0 and the lattice vectors of a BCC crystal.
> I will sincerely appreciate any comment that can help me proceed with my
> calculation.
>
> Thank you.
>
> Jolayemi Omamuyovwi RIta
> Research Student
> University of Benin
> Nigeria.
>
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Re: [Pw_forum] Namelist Error

[Isaiah Moses]

Hi Robert,
You need &cell only for
* 'vc-relax' or 'vc-md.*
You don't need that name list for 'relax' calculation.

Regards,
Isaiah

On Sat, Aug 12, 2017 at 8:39 PM, Robert Molt <
r.molt.chemical.phys...@gmail.com> wrote:

> Good evening,
>
> I am encountering an error I know not how to resolve as a namelist error
> (Error in routine  read_namelists (19):). I do not believe I lack any
> commas as needed, but clearly I do not appreciate my syntax error.
>
>
> &CONTROL
>  calculation  = "relax"
>  outdir='/p/work1/workspace/molt/Espresso_Test',
>  pseudo_dir = '~/Espresso_PP/',
>  restart_mode = "from_scratch"
> /
> &system
> input_dft=pbe,
> ibrav = 1,
> celldm(1) = 26.952,
> Nosym=.TRUE.,
> nat = 176,
> dipfield=.TRUE.,
> tefield=.TRUE.,
> ntyp = 3,
> ecutwfc = 40.0,
> occupations = 'smearing',
> smearing = 'fd',
> degauss = 0.000633363,
> vdw_corr= grimme-d2,
> assume_isolated=esm,
> esm_bc=bc1
> /
> &electrons
> diagonalization = 'david'
> /
> &ions
> ion_dynamics=bfgs
> /
> &cell
> cell_dynamics=bfgs
> /
> ATOMIC_SPECIES
>   Mg 24.305 Mg.pbe-nsp-bpaw.UPF.txt
>   O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF.txt
>   H 1.008  H.pbe-kjpaw_psl.0.1.UPF.txt
> ATOMIC_POSITIONS angstrom
> Mg  -3.21830822499 -3.17850017999 -7.41649997501 1 1 1
> Mg  -3.21830822499 -1.05950009000 -5.29750001501 1 1 1
> Mg  -1.09930813500 -3.17850017999 -5.29750001501 1 1 1
> Mg  -1.09930813500 -1.05950009000 -7.41649997501 1 1 1
> Mg  -3.21830822499 -3.17850017999 -3.17849981500 1 1 1
> Mg  -3.21830828500 -3.17850024000 5.29750002500 0 0 0
> Mg  1.01969182500 -3.17850017999 -7.41649997501 1 1 1
> Mg  -3.21830822499 1.05949987000 -7.41649997501 1 1 1
> Mg  -3.21830822499 -1.05950009000 -1.05949985500 1 1 1
> Mg  -3.21830828500 -1.05950034000 7.41649997499 0 0 0
> Mg  1.01969182500 -1.05950009000 -5.29750001501 1 1 1
> Mg  -3.21830822499 3.17849982000 -5.29750001501 1 1 1
> Mg  -1.09930813500 -3.17850017999 -1.05949985500 1 1 1
> Mg  -1.09930838500 -3.17850024000 7.41649997499 0 0 0
> Mg  3.13869177500 -3.17850017999 -5.29750001501 1 1 1
> Mg  -1.09930813500 1.05949987000 -5.29750001501 1 1 1
> Mg  -1.09930813500 -1.05950009000 -3.17849981500 1 1 1
> Mg  -1.09930838500 -1.05950034000 5.29750002500 0 0 0
> Mg  3.13869177500 -1.05950009000 -7.41649997501 1 1 1
> Mg  -1.09930813500 3.17849982000 -7.41649997501 1 1 1
> Mg  -3.21830822499 -3.17850017999 1.05950010500 0 0 0
> Mg  -3.21830822499 -1.05950009000 3.17850006500 0 0 0
> Mg  -1.09930813500 -3.17850017999 3.17850006500 0 0 0
> Mg  -1.09930813500 -1.05950009000 1.05950010500 0 0 0
> Mg  -3.21830822499 1.05949987000 -3.17849981500 1 1 1
> Mg  -3.21830828500 1.05949987000 5.29750002500 0 0 0
> Mg  1.01969182500 -3.17850017999 -3.17850031500 1 1 1
> Mg  1.01969182500 -3.17850024000 5.29750002500 0 0 0
> Mg  1.01969182500 1.05949987000 -7.41649997501 1 1 1
> Mg  -3.21830822499 3.17849982000 -1.05949985500 1 1 1
> Mg  -3.21830828500 3.17849982000 7.41649997499 0 0 0
> Mg  1.01969182500 -1.05950009000 -1.05950035501 1 1 1
> Mg  1.01969182500 -1.05950034000 7.41649997499 0 0 0
> Mg  1.01969182500 3.17849982000 -5.29750001501 1 1 1
> Mg  -1.09930813500 1.05949987000 -1.05949985500 1 1 1
> Mg  -1.09930838500 1.05949987000 7.41649997499 0 0 0
> Mg  3.13869177500 -3.17850017999 -1.05950035501 1 1 1
> Mg  3.13869177500 -3.17850024000 7.41649997499 0 0 0
> Mg  3.13869177500 1.05949987000 -5.29750001501 1 1 1
> Mg  -1.09930813500 3.17849982000 -3.17849981500 1 1 1
> Mg  -1.09930838500 3.17849982000 5.29750002500 0 0 0
> Mg  3.13869177500 -1.05950009000 -3.17850031500 1 1 1
> Mg  3.13869177500 -1.05950034000 5.29750002500 0 0 0
> Mg  3.13869177500 3.17849982000 -7.41649997501 1 1 1
> Mg  -3.21830822499 1.05949987000 1.05950010500 0 0 0
> Mg  1.01969182500 -3.17850017999 1.05950010500 0 0 0
> Mg  -3.21830822499 3.17849982000 3.17850006500 0 0 0
> Mg  1.01969182500 -1.05950009000 3.17850006500 0 0 0
> Mg  -1.09930813500 1.05949987000 3.17850006500 0 0 0
> Mg  3.13869177500 -3.17850017999 3.17850006500 0 0 0
> Mg  -1.09930813500 3.17849982000 1.05950010500 0 0 0
> Mg  3.13869177500 -1.05950009000 1.05950010500

[Pw_forum] Error in routine lambda (6): inconsistent DOS(Ef) read

[Isaiah Moses]

Dear everyone,

I'm running an el-ph calculation and got the error with the execution of
lambda.x.
Can I please get an assistance in identifying the source of this error and
how to correct it.

Your comments shall be highly appreciated.

Regards,
Isaiah

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Re: [Pw_forum] Strange Values of Tc

[Isaiah Moses]

Dear Lorenzo,
I appreciate your very useful comment.
Effort is being made to ensure non negative frequencies.

Thanks a lot,
Isaiah

On Sat, Jul 29, 2017 at 10:50 AM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> I'm not an expert of this specific calculation, but I suspect that the
> equation breaks down if even a tiny negative frequency is present. This
> because energy conservation between phonons and electrons would not be
> enforceable in a meaningful way. Sometimes, if the system has internal
> degrees of freedom, a very fine relax calculation can remove negative
> frequencies. Or if they arise from interpolation, changing the sum rule
> method.
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 29 Jul 2017 10:15 a.m., "Isaiah Moses"  wrote:
>
> Dr Giovanni,
> Thanks a lot.
> I appreciate your response.
> We observed few values of frequencies to be negative.
> Matdyn1 has few more with others having either the first or the first 2/3
> to be negative.
> We set those to be zero, modifying lambda.f90 code.
>
> Could that be the problem?
>
> I've attached the input/output for lambda.x execution. Also matdyn1 and 45.
>
> There are 62-points and 33 irreps.
> I appreciate your time.
>
> On Fri, Jul 28, 2017 at 12:17 PM, Isaiah Moses  wrote:
>
>> Here is lambda.in and out.
>>
>> On Fri, Jul 28, 2017 at 12:13 PM, Isaiah Moses 
>> wrote:
>>
>>> Dr Giovanni,
>>> Thanks a lot.
>>> I appreciate your response.
>>> We observed few values of frequencies to be negative.
>>> Matdyn1 has few more with others having either the first or the first
>>> 2/3 to be negative.
>>> We set those to be zero, modifying lambda.f90 code.
>>>
>>> Could that be the problem?
>>>
>>> I've attached the input/output for lambda.x execution. Also matdyn1 and
>>> 45.
>>>
>>> There are 62-points and 33 irreps.
>>> I appreciate your time.
>>>
>>> Isaiah
>>>
>>> On Fri, Jul 28, 2017 at 10:41 AM, Giovanni Cantele <
>>> giovanni.cant...@spin.cnr.it> wrote:
>>>
>>>> Not that easy to answer without seeing relevant input/output files.
>>>>
>>>> As far as I know, Tc is quite difficult to converge. Did you made VERY
>>>> VERY VERY careful checks on convergence with
>>>> resect to ALL calculation parameters, starting from phonon frequencies?
>>>>
>>>> Giovanni
>>>>
>>>>
>>>> On 28 Jul 2017, at 11:37, Isaiah Moses  wrote:
>>>>
>>>> Dear everyone,
>>>>
>>>> I did an el-ph calculation of a monoclinic structure and am getting
>>>> really strange values of Tc . See the result below
>>>> lambdaomega_log  T_c
>>>>0.00994   112.0480.10012314E+08
>>>>0.0376092.3730.13380511E+10
>>>>0.0756490.2470.39802174E+19
>>>>0.0995989.4140.19865362E+78
>>>>0.1101089.4630.40671597-151
>>>>0.1145490.3290.16986711E-65
>>>>0.1167892.3200.99512429E-51
>>>>0.1177294.6570.29927798E-46
>>>>0.1174497.1410.16242032E-47
>>>>0.1161999.4420.65514785E-54
>>>>
>>>> I'm wondering why such values.
>>>>
>>>> Any comment shall be greatly appreciated.
>>>>
>>>> Thanks,
>>>> Isaiah
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>>
>>>>
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>> ___
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>>>>
>>>>
>>>> --
>>>>
>>>> Giovanni Cantele, PhD
>>>> CNR-SPIN
>>>> c/o Dipartimento di Fisica
>>>> Universita' di Napoli "Federico II"
>>>> Complesso Universitario M. S. Angelo - Ed. 6
>>>> Via Cintia, I-80126,

Re: [Pw_forum] Strange Values of Tc

[Isaiah Moses]

Dear Prof Warren,

Yes, QE uses the Allen-Dynes equation to determine the Tc.

I appreciate your additional insight in to the value of lambda.

We're reexamining to ensure that computational errors and noises are ruled
out.

Then conclusive inference can be made from the result.

Your response is really appreciated.

Isaiah.

On Fri, Jul 28, 2017 at 3:18 PM, Warren Pickett 
wrote:

> Isaiah,
>
> I'm not familiar with  the workings of QE, but without solution of the
> full Eliashberg equations it must be using the Allen-Dynes equation (as
> most do) to obtain Tc.
>
> The basic fact is that with a  standard Coulomb repulsion mu-star =
> 0.10-0.15, with lambda less than 0.3 or so there will be no
> superconductivity. The A-D equation was not fit to tiny values of Tc and no
> one should be interested in those results. If non-zero, they will be
> extremely sensitive to lambda, as you can see. [And  you can get
> nonsensical large values! as you can see]
>
> So just accept that if lambda < 0.3 or so, any results cannot be trusted
> and its not an interesting el-ph superconductor.
>
> Warren
>
>
> Warren E. Pickett
> Distinguished Professor of Physics
> Department of Physics
> University of California Davis
> Davis CA 95616, USA
>   Cell: 530-220-2138
>
> On Fri, Jul 28, 2017 at 12:24 AM, Isaiah Moses  wrote:
>
>> Dear everyone,
>>
>> I did an el-ph calculation of a monoclinic structure and am getting
>> really strange values of Tc . See the result below
>> lambdaomega_log  T_c
>>0.00994   112.0480.10012314E+08
>>0.0376092.3730.13380511E+10
>>0.0756490.2470.39802174E+19
>>0.0995989.4140.19865362E+78
>>0.1101089.4630.40671597-151
>>0.1145490.3290.16986711E-65
>>0.1167892.3200.99512429E-51
>>0.1177294.6570.29927798E-46
>>0.1174497.1410.16242032E-47
>>0.1161999.4420.65514785E-54
>>
>> I'm wondering why such values.
>>
>> Any comment shall be greatly appreciated.
>>
>> Thanks,
>> Isaiah
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
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Re: [Pw_forum] Strange values of Tc

[Isaiah Moses]

Yes Dr Giovanni.

We're working on that.

I appreciate your time,
Isaiah

On Fri, Jul 28, 2017 at 1:34 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> I’m not an expert about el-ph calculations. However, if it were a
> calculation made by myself,
> I would never trust Tc values obtained after modifying by hand lambda.f90,
> even if they were perfectly reasonable.
>
> el-ph calculations for sure require extremely  well converged electron
> calculations as well as well extremely well converged phonon
> calculations. So I would go through the phonon calculation, understand why
> there are negative frequencies and,
> even once you have obtained all positive frequencies, understand whether
> or not they are converged.
>
> Giovanni
>
>
> On 28 Jul 2017, at 13:26, Isaiah Moses  wrote:
>
> Thanks a lot, Dr Giovanni.
> I appreciate your response.
> We observed few values of frequencies to be negative.
> Matdyn1 has few more with others having either the first or the first 2/3
> to be negative.
> We set those to be zero, modifying lambda.f90 code.
>
> Could that be the problem?
>
> I've attached the input/output for lambda.x execution. Also matdyn1.
>
> There are 62-points and 33 irreps.
> I appreciate your time.
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> __
> _
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>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
>
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Re: [Pw_forum] Strange values of Tc

[Isaiah Moses]

Thanks a lot, Dr Giovanni.
I appreciate your response.
We observed few values of frequencies to be negative.
Matdyn1 has few more with others having either the first or the first 2/3
to be negative.
We set those to be zero, modifying lambda.f90 code.

Could that be the problem?

I've attached the input/output for lambda.x execution. Also matdyn1.

There are 62-points and 33 irreps.
I appreciate your time.

-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria


CyanoPh_lambda.in
Description: Binary data


CyanoPh_lambda.out
Description: Binary data


matdyn1
Description: Binary data
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Re: [Pw_forum] Strange Values of Tc

[Isaiah Moses]

Here is lambda.in and out.

On Fri, Jul 28, 2017 at 12:13 PM, Isaiah Moses  wrote:

> Dr Giovanni,
> Thanks a lot.
> I appreciate your response.
> We observed few values of frequencies to be negative.
> Matdyn1 has few more with others having either the first or the first 2/3
> to be negative.
> We set those to be zero, modifying lambda.f90 code.
>
> Could that be the problem?
>
> I've attached the input/output for lambda.x execution. Also matdyn1 and 45.
>
> There are 62-points and 33 irreps.
> I appreciate your time.
>
> Isaiah
>
> On Fri, Jul 28, 2017 at 10:41 AM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> Not that easy to answer without seeing relevant input/output files.
>>
>> As far as I know, Tc is quite difficult to converge. Did you made VERY
>> VERY VERY careful checks on convergence with
>> resect to ALL calculation parameters, starting from phonon frequencies?
>>
>> Giovanni
>>
>>
>> On 28 Jul 2017, at 11:37, Isaiah Moses  wrote:
>>
>> Dear everyone,
>>
>> I did an el-ph calculation of a monoclinic structure and am getting
>> really strange values of Tc . See the result below
>> lambdaomega_log  T_c
>>0.00994   112.0480.10012314E+08
>>0.0376092.3730.13380511E+10
>>0.0756490.2470.39802174E+19
>>0.0995989.4140.19865362E+78
>>0.1101089.4630.40671597-151
>>0.1145490.3290.16986711E-65
>>0.1167892.3200.99512429E-51
>>0.1177294.6570.29927798E-46
>>0.1174497.1410.16242032E-47
>>0.1161999.4420.65514785E-54
>>
>> I'm wondering why such values.
>>
>> Any comment shall be greatly appreciated.
>>
>> Thanks,
>> Isaiah
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>>
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cant...@spin.cnr.it
>> Phone: +39 081 676910
>> Skype contact: giocan74
>>
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>> Web page: http://people.fisica.unina.it/~cantele
>>
>>
>> ___
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>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria


CyanoPh_lambda.in
Description: Binary data


CyanoPh_lambda.out
Description: Binary data
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[Pw_forum] Strange Values of Tc

[Isaiah Moses]

Dear everyone,

I did an el-ph calculation of a monoclinic structure and am getting really
strange values of Tc . See the result below
lambdaomega_log  T_c
   0.00994   112.0480.10012314E+08
   0.0376092.3730.13380511E+10
   0.0756490.2470.39802174E+19
   0.0995989.4140.19865362E+78
   0.1101089.4630.40671597-151
   0.1145490.3290.16986711E-65
   0.1167892.3200.99512429E-51
   0.1177294.6570.29927798E-46
   0.1174497.1410.16242032E-47
   0.1161999.4420.65514785E-54

I'm wondering why such values.

Any comment shall be greatly appreciated.

Thanks,
Isaiah

-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria



-- 
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University of Ibadan,
Nigeria
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[Pw_forum] Strange Values of Tc

[Isaiah Moses]

Dear everyone,

I did an el-ph calculation of a monoclinic structure and am getting really
strange values of Tc . See the result below
lambdaomega_log  T_c
   0.00994   112.0480.10012314E+08
   0.0376092.3730.13380511E+10
   0.0756490.2470.39802174E+19
   0.0995989.4140.19865362E+78
   0.1101089.4630.40671597-151
   0.1145490.3290.16986711E-65
   0.1167892.3200.99512429E-51
   0.1177294.6570.29927798E-46
   0.1174497.1410.16242032E-47
   0.1161999.4420.65514785E-54

I'm wondering why such values.

Any comment shall be greatly appreciated.

Thanks,
Isaiah

-- 
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Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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Re: [Pw_forum] electron-phonon calculation stucks

[Isaiah Moses]

Electron-phonon calculation is very very expensive.
By my little experience, the problem may never be memory and your
calculation might not have necessarily 'stuck'.
Your system seems to be very huge and it would take  a lot of time to run.
Mine is just 11 atoms and the second q-point was not completed after 48
hours of calculations on 96 processors.

So, the only way of handling such situation is to split your job either
along q-points, irreps or both.

There are examples on splitting in qe examples in case you are not familiar
with that.

Kind regards,
Isaiah

On Thu, Jul 27, 2017 at 8:25 AM, Nadeem Natt  wrote:

> Hi
> I am doing electron-phonon calculation for picene monoclinic crystal (72
> atoms). My calculation does not move forward after calculation of dynamical
> matrices for first q_point (0.0 0.0 0.0). It gets stuck at calculation of
> electron-phonon interaction. Is this because of memory requirements? Can I
> know how to calculate memory requirements for this? Thanks
>
> Muhammad Nadeem
> Sungkyunkwan University
>
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Re: [Pw_forum] electron-phonon calculation

[Isaiah Moses]

The attached example is the example03 int the qe-6.1.
You have what you need for el-ph calculation.
In case you need to split your phonon calculation, you may take a look at
GRID_example from the same example folder.

Regards,
Isaiah

On Mon, Jul 24, 2017 at 10:51 AM, Nadeem Natt  wrote:

> Hi
> Can I do electron-phonon calculation using ph.x in two steps as below.
> 1st calculating only phonon spectrum separately.
> 2nd calculation of electron-phonon using dynamical matrices of step 1.
> If yes then how what changes do I need to make in my ph.x input files?
>
> Thanks
> Nadeem, Muhammad
> Physics, SUngkyunkwan University, Suwon.
>
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Graduate Student,
Physics Department,
University of Ibadan,
Nigeria


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Re: [Pw_forum] Negative frequencies in proximity to the Gamma point problem

[Isaiah Moses]

I have a structure that I supposed was well relaxed; Total force =
0.000624 and P=   -0.00.
But I still get negative frequencies.

Isn't such Forec/pressure good enough?

Comments shall be appreciated.

Isaiah

On Sat, Jul 22, 2017 at 11:24 AM, Arles V. Gil Rebaza 
wrote:

> Dear Mohammad, try to relax your system using "relax" or "vc-relax"  in
> order to reduce the interatomic forces. After that use "scf" calculation
>
> Furthermore, &cell and &ions parts and forc_conv_thr tag does not work
>  for scf calculations. Please read the QE manual.
>
> Best
>
> Dr. Arles V. Gil Rebaza
> IFLP - Argentina
>
>
> El sábado, 22 de julio de 2017, Mohammad Alidoosti 
> escribió:
>
>>
>> Dear PWSCF users,
>>
>> I am doing phonon frequencies calculations for Graphene-oxide. In
>> proximity to the Gamma point, I get small negative frequencies. As far as I
>> know this is a known problem, I have tried to increase "forc_conv_thr" and
>> "tr2_ph" to 1.0d-6 and 1.0d-16, respectively, but it doesn't work. Is there
>> any suggestion for solving this problem?
>> Hear is the scf input file :
>> *
>>  &control
>>   title = GO
>>calculation = 'scf'
>> restart_mode = 'from_scratch'
>> prefix = 'GO-ph'
>> pseudo_dir = '/home/pseudo'
>> outdir = './tmp/'
>>   nstep  = 200 ,
>>tstress = .true. ,
>>  tprnfor = .true. ,
>> verbosity='high',
>>   forc_conv_thr= 1.0d-6
>>  /
>>  &system
>> ibrav = 0
>> nat = 12
>> ntyp = 3
>> ecutwfc = 80
>> ecutrho = 400
>> occupations = 'smearing'
>> smearing='methfessel-paxton',
>> degauss = 0.001
>> /
>>  &electrons
>> conv_thr= 1.0d-8
>> mixing_beta = 0.7
>>  electron_maxstep = 200,
>>  /
>>  &IONS
>> /
>> &CELL
>> cell_dofree = '2Dxy',
>> /
>> ATOMIC_SPECIES
>>   C   12.0107C.pbe-n-kjpaw_psl.0.1.UPF
>>   O   15.999  O.pbe-n-kjpaw_psl.0.1.UPF
>>   H   1.008   H.pbe-kjpaw_psl.0.1.UPF
>> CELL_PARAMETERS (angstrom)
>>4.990235060   0.054948389   0.0
>>   -2.541880421   4.219875071   0.0
>>0.0   0.0  25.0
>>
>> ATOMIC_POSITIONS (angstrom)
>> O   -0.021826634   0.250928937   1.721705471
>> H0.809321037   0.681392784   1.997855886
>> O   -0.031523808   1.135550155  -1.892027240
>> H0.808877574   0.723408478  -2.168118129
>> C0.047350145   0.017290716   0.288486347
>> C0.032454255   1.370630042  -0.458840404
>> C   -1.237500438   2.119007372  -0.142173618
>> C   -1.224236423   3.485316018  -0.033121650
>> C1.242549808   3.515955831  -0.028144886
>> C1.285890831   2.150271662  -0.137183942
>> C2.528922921   1.430926894  -0.090219298
>> C2.544546281   0.011979550  -0.080086702
>> K_POINTS automatic
>> 15 15 1 0  0  0
>> ***
>>
>> Thanks in advance.
>>
>> Mohammad Alidoosti
>> --
>> Institute for Research in Fundamental Sciences (IPM)
>> School of Nano-Science
>> Shahid Farbin Alley
>> Shahid Lavasani st
>> P.Code: 19538-33511
>> Tehran, Iran
>> Tel: +98 21 2310 -3070
>>
>>
>
> --
> ###->   Arles V.   <-###
>
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Re: [Pw_forum] (no subject)

[Isaiah Moses]

It will be great if that can be checked for the sake of people like me
whose internet connection is not too good.

Thanks a lot,
Isaiah

On Thu, Jul 20, 2017 at 4:02 PM, Titusi Forum  wrote:

> That happens when your internet connection keeps breaking.
> Let me take a look if we really need to do that even if connection breaks.
>
> On Jul 20, 2017 8:00 AM, "Isaiah Moses"  wrote:
>
>> Great Titusi!
>> I appreciate your response.
>>
>> I shall give it a trial.
>>
>> But I'm being logged out too frequently.
>>
>> In a minute or two I will have to log in again and again.
>>
>> Is there a way of disallowing that?
>>
>> Kind regards,
>> Isaiah
>>
>> On Thu, Jul 20, 2017 at 3:43 PM, Titusi Forum 
>> wrote:
>>
>>> Easiest way to get started with Kogence might be to "Copy" an existing
>>> example first. For example, you might want to copy this example :-
>>> https://kogence.com/app/jobs/files/dashboard/-316%5EBand_str
>>> ucture_and_charge_density_in_110_plane_of_Si
>>>
>>> After copying, click on the "Files" tab. Now double-click on the
>>> run_example.sh file in that example. This will open the file in a code
>>> editor. Now you can edit that file.
>>>
>>> Look at line #98. cat > si.scf.in << EOF. From this line to line #131,
>>> we are creating *.in file. You can replace these files with your *.in file
>>> content here. Make sure you don't change the file paths such as path to
>>> pseudo etc. Leave those lines as it is.
>>>
>>> This is hsould get you going. Let me know if this does not work.
>>>
>>> Answer to your specific questions:-
>>>
>>> For uploading your input file you clicked on the "+" button, right? The
>>> same "+" button shows options for creating a directory as well.
>>> See instructions here :-
>>> https://kogence.com/app/category/Quantum_Espresso
>>> Look at Section: "Create a New Quantum Espresso Project from Scratch" ->
>>> "Step 2"
>>>
>>> For the software command, click on "Settings" in top/right toolbar
>>> (third level). It will open a forth level of toolbar with two subtabs --
>>> one for "Machines" and other for "Software". In the "Software" subtab,
>>> select "Quantum Espresso" from the dropdown and type "./run_example.sh" in
>>> the empty text box. We run QE through shell script. Your *.in file is
>>> inside our *.sh file. Open any *.sh file on Kogence to see where *.in goes.
>>>
>>>
>>>
>>>
>>>
>>> On Jul 20, 2017 5:39 AM, "Isaiah Moses"  wrote:
>>>
>>> Hi Titusi Forum,
>>> I'm trying to run calculations on Kogence.com using quantum espresso but
>>> I'm not getting what command to give.
>>>
>>> For instance, if I want to run an scf calculation?
>>>
>>> Also, after uploading my input file, how do I create a 'directory' where
>>> I can save other files like pseudo potentials.
>>>
>>> I shall appreciate your comment
>>>
>>>
>>> On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum 
>>> wrote:
>>>
>>>> Try running your simulations on kogence.com.
>>>> You would avoid dealing with all these issues.
>>>>
>>>> On Tue, Jul 18, 2017 at 7:33 PM, Rajesh 
>>>> wrote:
>>>>
>>>>> This may help
>>>>> https://www.physicsforums.com/threads/fortran-runtime-error-
>>>>> end-of-file.716352/
>>>>>
>>>>> On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <
>>>>> expressgu...@gmail.com> wrote:
>>>>>
>>>>>> may i know what is this error about ??
>>>>>>
>>>>>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh >>>>> > wrote:
>>>>>>
>>>>>>> These are libraries you should install. You can Google how to
>>>>>>> install these
>>>>>>>
>>>>>>> On Jul 18, 2017 22:58, "Shishir Timilsena" 
>>>>>>> wrote:
>>>>>>>
>>>>>>>> what about scalapack ??? do we need to install it too ???
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> On Tue, Jul 18, 2017 at 10:13 PM, Rajes

Re: [Pw_forum] (no subject)

[Isaiah Moses]

Great Titusi!
I appreciate your response.

I shall give it a trial.

But I'm being logged out too frequently.

In a minute or two I will have to log in again and again.

Is there a way of disallowing that?

Kind regards,
Isaiah

On Thu, Jul 20, 2017 at 3:43 PM, Titusi Forum  wrote:

> Easiest way to get started with Kogence might be to "Copy" an existing
> example first. For example, you might want to copy this example :-
> https://kogence.com/app/jobs/files/dashboard/-316%5EBand_
> structure_and_charge_density_in_110_plane_of_Si
>
> After copying, click on the "Files" tab. Now double-click on the
> run_example.sh file in that example. This will open the file in a code
> editor. Now you can edit that file.
>
> Look at line #98. cat > si.scf.in << EOF. From this line to line #131, we
> are creating *.in file. You can replace these files with your *.in file
> content here. Make sure you don't change the file paths such as path to
> pseudo etc. Leave those lines as it is.
>
> This is hsould get you going. Let me know if this does not work.
>
> Answer to your specific questions:-
>
> For uploading your input file you clicked on the "+" button, right? The
> same "+" button shows options for creating a directory as well.
> See instructions here :-
> https://kogence.com/app/category/Quantum_Espresso
> Look at Section: "Create a New Quantum Espresso Project from Scratch" ->
> "Step 2"
>
> For the software command, click on "Settings" in top/right toolbar (third
> level). It will open a forth level of toolbar with two subtabs -- one for
> "Machines" and other for "Software". In the "Software" subtab, select
> "Quantum Espresso" from the dropdown and type "./run_example.sh" in the
> empty text box. We run QE through shell script. Your *.in file is inside
> our *.sh file. Open any *.sh file on Kogence to see where *.in goes.
>
>
>
>
>
> On Jul 20, 2017 5:39 AM, "Isaiah Moses"  wrote:
>
> Hi Titusi Forum,
> I'm trying to run calculations on Kogence.com using quantum espresso but
> I'm not getting what command to give.
>
> For instance, if I want to run an scf calculation?
>
> Also, after uploading my input file, how do I create a 'directory' where I
> can save other files like pseudo potentials.
>
> I shall appreciate your comment
>
>
> On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum 
> wrote:
>
>> Try running your simulations on kogence.com.
>> You would avoid dealing with all these issues.
>>
>> On Tue, Jul 18, 2017 at 7:33 PM, Rajesh 
>> wrote:
>>
>>> This may help
>>> https://www.physicsforums.com/threads/fortran-runtime-error-
>>> end-of-file.716352/
>>>
>>> On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <
>>> expressgu...@gmail.com> wrote:
>>>
>>>> may i know what is this error about ??
>>>>
>>>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh 
>>>> wrote:
>>>>
>>>>> These are libraries you should install. You can Google how to install
>>>>> these
>>>>>
>>>>> On Jul 18, 2017 22:58, "Shishir Timilsena" 
>>>>> wrote:
>>>>>
>>>>>> what about scalapack ??? do we need to install it too ???
>>>>>>
>>>>>>
>>>>>>
>>>>>> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh >>>>> > wrote:
>>>>>>
>>>>>>> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
>>>>>>> i-2.1.1.tar.gz
>>>>>>>
>>>>>>> Steps to install
>>>>>>>
>>>>>>> Step – 1 :Download the latest openmpi package from here ;
>>>>>>>
>>>>>>> Step- 2: Extract the openmpi package and open the directory ;
>>>>>>>
>>>>>>> Step – 3: Configure the installation file
>>>>>>>
>>>>>>> ./configure --prefix="/home/user/.openmpi"
>>>>>>>
>>>>>>> Step – 4: Install the program
>>>>>>>
>>>>>>> make && sudo make install
>>>>>>>
>>>>>>> Step – 5: Setup environment path and test mpirun
>>>>>>> add these lines to bash.bashrc and profile in /etc folder
>>>>>>>
>>>>>>> PATH="$PATH:/home/user/.openmpi/bin"

Re: [Pw_forum] (no subject)

[Isaiah Moses]

Hi Titusi Forum,
I'm trying to run calculations on Kogence.com using quantum espresso but
I'm not getting what command to give.

For instance, if I want to run an scf calculation?

Also, after uploading my input file, how do I create a 'directory' where I
can save other files like pseudo potentials.

I shall appreciate your comment


On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum  wrote:

> Try running your simulations on kogence.com.
> You would avoid dealing with all these issues.
>
> On Tue, Jul 18, 2017 at 7:33 PM, Rajesh 
> wrote:
>
>> This may help
>> https://www.physicsforums.com/threads/fortran-runtime-error-
>> end-of-file.716352/
>>
>> On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> may i know what is this error about ??
>>>
>>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh 
>>> wrote:
>>>
 These are libraries you should install. You can Google how to install
 these

 On Jul 18, 2017 22:58, "Shishir Timilsena" 
 wrote:

> what about scalapack ??? do we need to install it too ???
>
>
>
> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh 
> wrote:
>
>> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
>> i-2.1.1.tar.gz
>>
>> Steps to install
>>
>> Step – 1 :Download the latest openmpi package from here ;
>>
>> Step- 2: Extract the openmpi package and open the directory ;
>>
>> Step – 3: Configure the installation file
>>
>> ./configure --prefix="/home/user/.openmpi"
>>
>> Step – 4: Install the program
>>
>> make && sudo make install
>>
>> Step – 5: Setup environment path and test mpirun
>> add these lines to bash.bashrc and profile in /etc folder
>>
>> PATH="$PATH:/home/user/.openmpi/bin"
>> LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"
>>
>> To test
>> run command mpirun and you should get te output
>>
>> If everything goes fine, then you should see the following message :
>>
>> mpirun could not find anything to do
>>
>>
>> On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> ok i will try to install it
>>> can u provide the link for it.
>>> m using ubunut
>>>
>>> On Tue, Jul 18, 2017 at 9:56 PM, Rajesh >> > wrote:
>>>
 openmpi is a software that you will have to install first. Then
 compile qe with command
  ./configure -enable-opennmpi. Only then you can use parallel
 version of qe. value is the number of processor you want to run  the
 process.

 On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <
 expressgu...@gmail.com> wrote:

> may i know what is openmpi and [value]  ???
>
> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh <
> creativeidlemi...@gmail.com> wrote:
>
>> for openmpi it is mpirun -np [value] pw.xscf.out
>>
>>
>> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> May i know what are the quantum espresso codes in Parallel
>>> machine ??
>>> in serial i use, pw.x  scf.out what is in parallel ??
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> Shishir Timilsena, M.Sc
>>> St.xavier's College
>>> Kathmandu,Nepal
>>> e-mail: shishir.timils...@gmail.com
>>> phone: +977 9845196469 <+977%20984-5196469>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


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 Pw_forum@pwscf.org
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>>>
>>>
>>> ___
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>>
>>
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Re: [Pw_forum] Fwd: Error in lambda.x run

[Isaiah Moses]

Thanks Lorenzo,
No, I'm not answering "t" since I'm only interested in the special q points
for lambda.x input.

I guess I didn't succeed in modifying the code very well to take a negative
ibrav.

But I've being able to use an scf calculation to get the needed q-points as
suggested by Duc-Long.

With verbosity = 'high' , the output file of an scf calculation contains
the q-points I need.

Thanks a lot,
Isaiah

On Wed, Jul 19, 2017 at 3:57 PM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> In a regular grid, the weight if every k point is the same: 1/number of
> points
>
> p.s. are you sure you are answering "t" to "write all k"?
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/421 Boîte courrier 115, 4 place Jussieu 75252 Paris CX 05
>
>
> 
>  Mail
> priva di virus. www.avast.com
> 
> <#m_-1973080944073477224_m_-9188603420869571840_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>
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>



-- 
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Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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[Pw_forum] Fwd: Fwd: Error in lambda.x run

[Isaiah Moses]

Thanks Giovanni and Lorenzo,
I've checked and modified the PW/tools/kpoints.f90 again and still getting
36q-points generated.

Yes Lorenzo, I have the q-points in the output file but how would I know
the weight for each of the points?

Any assistance shall be greatly appreciated.

Regards,
Isaiah

On Mon, Jul 17, 2017 at 4:07 PM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> You can also simply copy the points from the output of phonon or from the
> fildyn0 file
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 17 Jul 2017 4:44 p.m., "Isaiah Moses"  wrote:
>
>> Yes Giovanni,
>> I used the same grid used for the phonon calculation.
>>
>> I guess the problem might be with my ibrav = -12.
>> I had to modify the code PW/tools/kpoints.f90 to accommodate negative
>> ibrav (as suggested by Paolo)
>> May be something is wrong with my modification.
>>
>> Please I shall be delighted if assistance can be offered in modifying the
>> code PW/tools/kpoints.f90
>> to accommodate ibrav = -12.
>>
>>
>> Thanks a lot,
>> Isaiah
>>
>> On Mon, Jul 17, 2017 at 3:20 PM, Giovanni Cantele <
>> giovanni.cant...@spin.cnr.it> wrote:
>>
>>> use kpoints.x to generate the SAME grid as the q point grid you used to
>>> calculate phonons
>>> (e.g. if in the input of ph.x you used a 4x4x4 grid, that should
>>> correspond to a list of 62 inequivalent
>>> points)
>>>
>>> Giovanni
>>>
>>> On 17 Jul 2017, at 15:40, Isaiah Moses  wrote:
>>>
>>> Thanks Dr Giovanni,
>>> Yes I have 36 q points generated using kpoints.x.
>>> How do I ensure having the same number, 62 q points?
>>>
>>> I really appreciate your assistance.
>>>
>>> Isaiah
>>>
>>> On Mon, Jul 17, 2017 at 2:28 PM, Giovanni Cantele <
>>> giovanni.cant...@spin.cnr.it> wrote:
>>>
>>>> I’m not very sure,
>>>> but after nks=36 the code expects 36 q points, as it is in your input
>>>> file and inks file names, whereas
>>>> in the input you attached the file names run
>>>> from elph_dir/elph.inp_lambda.1 to elph_dir/elph.inp_lambda.62
>>>>
>>>> Giovanni
>>>>
>>>> On 17 Jul 2017, at 14:33, Isaiah Moses  wrote:
>>>>
>>>> Dear all,
>>>> Please I need help in running lambda.x executable.
>>>> I got an error
>>>>
>>>> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
>>>> Fortran runtime error: Bad real number in item 1 of list input
>>>>
>>>> My input file is attached.
>>>>
>>>> I shall be delighted to have someone assisting me in resolving this.
>>>>
>>>> I've googled for possible previous comments on such but haven't gotten
>>>> satisfactory one.
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>>
>>>>
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>>
>>>> --
>>>>
>>>> Giovanni Cantele, PhD
>>>> CNR-SPIN
>>>> c/o Dipartimento di Fisica
>>>> Universita' di Napoli "Federico II"
>>>> Complesso Universitario M. S. Angelo - Ed. 6
>>>> Via Cintia, I-80126, Napoli, Italy
>>>> e-mail: giovanni.cant...@spin.cnr.it
>>>> Phone: +39 081 676910 <+39%20081%20676910>
>>>> Skype contact: giocan74
>>>>
>>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>>> Web page: http://people.fisica.unina.it/~cantele
>>>>
>>>>
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Isaiah Abu Moses
>>> Graduate Student,
>>> Physics Department,
>>> University of Ibadan,
>>> Niger

[Pw_forum] Fwd: PW/tools/kpoints.f90 Modified for Negative ibrav

[Isaiah Moses]

Dear users,

In modifying PW/tools/kpoints.f90 to be able to generate q-points for my
structure with ibrav = -12, I noticed the difference in defining ibrav = 12
and ibrav = -12 lattice is while the former needs celldm(4) = cos(ab) the
latter requires celldm(5) = cos(ac).

For that reason I replaced the celldm(4) of ibrav=12 in the code with
celldm(5) so I can still input 12 ( while in actual sense that takes care
of ibrav = -12).

With that modification I expect my kpoints.x to generate correct q-points
for my structure.

I am however getting 36 q-points instead of 62 points in my ph.out file.

Any assistance in resolving this shall be greatly appreciated.

Kind regards,
Isaiah

-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria



-- 
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Physics Department,
University of Ibadan,
Nigeria
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[Pw_forum] PW/tools/kpoints.f90 Modified for Negative ibrav

[Isaiah Moses]

Dear users,

In modifying PW/tools/kpoints.f90 to be able to generate q-points for my
structure with ibrav = -12, I noticed the difference in defining ibrav = 12
and ibrav = -12 lattice is while the former needs celldm(4) = cos(ab) the
latter requires celldm(5) = cos(ac).

For that reason I replaced the celldm(4) of ibrav=12 in the code with
celldm(5) so I can still input 12 ( while in actual sense that takes care
of ibrav = -12).

With that modification I expect my kpoints.x to generate correct q-points
for my structure.

I am however getting 36 q-points instead of 62 points in my ph.out file.

Any assistance in resolving this shall be greatly appreciated.

Kind regards,
Isaiah

-- 
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Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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[Pw_forum] Fwd: Fwd: Error in lambda.x run

[Isaiah Moses]

Thanks Giovanni and Lorenzo,
I've checked and modified the PW/tools/kpoints.f90 again and still getting
36q-points generated.

Yes Lorenzo, I have the q-points in the output file but how would I know
the weight for each of the points?

Any assistance shall be greatly appreciated.

Regards,
Isaiah

On Mon, Jul 17, 2017 at 4:07 PM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> You can also simply copy the points from the output of phonon or from the
> fildyn0 file
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 17 Jul 2017 4:44 p.m., "Isaiah Moses"  wrote:
>
>> Yes Giovanni,
>> I used the same grid used for the phonon calculation.
>>
>> I guess the problem might be with my ibrav = -12.
>> I had to modify the code PW/tools/kpoints.f90 to accommodate negative
>> ibrav (as suggested by Paolo)
>> May be something is wrong with my modification.
>>
>> Please I shall be delighted if assistance can be offered in modifying the
>> code PW/tools/kpoints.f90
>> to accommodate ibrav = -12.
>>
>>
>> Thanks a lot,
>> Isaiah
>>
>> On Mon, Jul 17, 2017 at 3:20 PM, Giovanni Cantele <
>> giovanni.cant...@spin.cnr.it> wrote:
>>
>>> use kpoints.x to generate the SAME grid as the q point grid you used to
>>> calculate phonons
>>> (e.g. if in the input of ph.x you used a 4x4x4 grid, that should
>>> correspond to a list of 62 inequivalent
>>> points)
>>>
>>> Giovanni
>>>
>>> On 17 Jul 2017, at 15:40, Isaiah Moses  wrote:
>>>
>>> Thanks Dr Giovanni,
>>> Yes I have 36 q points generated using kpoints.x.
>>> How do I ensure having the same number, 62 q points?
>>>
>>> I really appreciate your assistance.
>>>
>>> Isaiah
>>>
>>> On Mon, Jul 17, 2017 at 2:28 PM, Giovanni Cantele <
>>> giovanni.cant...@spin.cnr.it> wrote:
>>>
>>>> I’m not very sure,
>>>> but after nks=36 the code expects 36 q points, as it is in your input
>>>> file and inks file names, whereas
>>>> in the input you attached the file names run
>>>> from elph_dir/elph.inp_lambda.1 to elph_dir/elph.inp_lambda.62
>>>>
>>>> Giovanni
>>>>
>>>> On 17 Jul 2017, at 14:33, Isaiah Moses  wrote:
>>>>
>>>> Dear all,
>>>> Please I need help in running lambda.x executable.
>>>> I got an error
>>>>
>>>> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
>>>> Fortran runtime error: Bad real number in item 1 of list input
>>>>
>>>> My input file is attached.
>>>>
>>>> I shall be delighted to have someone assisting me in resolving this.
>>>>
>>>> I've googled for possible previous comments on such but haven't gotten
>>>> satisfactory one.
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>>
>>>>
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>>
>>>> --
>>>>
>>>> Giovanni Cantele, PhD
>>>> CNR-SPIN
>>>> c/o Dipartimento di Fisica
>>>> Universita' di Napoli "Federico II"
>>>> Complesso Universitario M. S. Angelo - Ed. 6
>>>> Via Cintia, I-80126, Napoli, Italy
>>>> e-mail: giovanni.cant...@spin.cnr.it
>>>> Phone: +39 081 676910 <+39%20081%20676910>
>>>> Skype contact: giocan74
>>>>
>>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>>> Web page: http://people.fisica.unina.it/~cantele
>>>>
>>>>
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Isaiah Abu Moses
>>> Graduate Student,
>>> Physics Department,
>>> University of Ibadan,
>>> Niger

Re: [Pw_forum] Fwd: Error in lambda.x run

[Isaiah Moses]

Thanks Giovanni and Lorenzo,
I've checked and modified the PW/tools/kpoints.f90 again and still getting
36q-points generated.

Yes Lorenzo, I have the q-points in the output file but how would I know
the weight for each of the points?

Any assistance shall be greatly appreciated.

Regards,
Isaiah

On Mon, Jul 17, 2017 at 4:07 PM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> You can also simply copy the points from the output of phonon or from the
> fildyn0 file
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 17 Jul 2017 4:44 p.m., "Isaiah Moses"  wrote:
>
>> Yes Giovanni,
>> I used the same grid used for the phonon calculation.
>>
>> I guess the problem might be with my ibrav = -12.
>> I had to modify the code PW/tools/kpoints.f90 to accommodate negative
>> ibrav (as suggested by Paolo)
>> May be something is wrong with my modification.
>>
>> Please I shall be delighted if assistance can be offered in modifying the
>> code PW/tools/kpoints.f90
>> to accommodate ibrav = -12.
>>
>>
>> Thanks a lot,
>> Isaiah
>>
>> On Mon, Jul 17, 2017 at 3:20 PM, Giovanni Cantele <
>> giovanni.cant...@spin.cnr.it> wrote:
>>
>>> use kpoints.x to generate the SAME grid as the q point grid you used to
>>> calculate phonons
>>> (e.g. if in the input of ph.x you used a 4x4x4 grid, that should
>>> correspond to a list of 62 inequivalent
>>> points)
>>>
>>> Giovanni
>>>
>>> On 17 Jul 2017, at 15:40, Isaiah Moses  wrote:
>>>
>>> Thanks Dr Giovanni,
>>> Yes I have 36 q points generated using kpoints.x.
>>> How do I ensure having the same number, 62 q points?
>>>
>>> I really appreciate your assistance.
>>>
>>> Isaiah
>>>
>>> On Mon, Jul 17, 2017 at 2:28 PM, Giovanni Cantele <
>>> giovanni.cant...@spin.cnr.it> wrote:
>>>
>>>> I’m not very sure,
>>>> but after nks=36 the code expects 36 q points, as it is in your input
>>>> file and inks file names, whereas
>>>> in the input you attached the file names run
>>>> from elph_dir/elph.inp_lambda.1 to elph_dir/elph.inp_lambda.62
>>>>
>>>> Giovanni
>>>>
>>>> On 17 Jul 2017, at 14:33, Isaiah Moses  wrote:
>>>>
>>>> Dear all,
>>>> Please I need help in running lambda.x executable.
>>>> I got an error
>>>>
>>>> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
>>>> Fortran runtime error: Bad real number in item 1 of list input
>>>>
>>>> My input file is attached.
>>>>
>>>> I shall be delighted to have someone assisting me in resolving this.
>>>>
>>>> I've googled for possible previous comments on such but haven't gotten
>>>> satisfactory one.
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>>
>>>>
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>>
>>>> --
>>>>
>>>> Giovanni Cantele, PhD
>>>> CNR-SPIN
>>>> c/o Dipartimento di Fisica
>>>> Universita' di Napoli "Federico II"
>>>> Complesso Universitario M. S. Angelo - Ed. 6
>>>> Via Cintia, I-80126, Napoli, Italy
>>>> e-mail: giovanni.cant...@spin.cnr.it
>>>> Phone: +39 081 676910 <+39%20081%20676910>
>>>> Skype contact: giocan74
>>>>
>>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>>> Web page: http://people.fisica.unina.it/~cantele
>>>>
>>>>
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Isaiah Abu Moses
>>> Graduate Student,
>>> Physics Department,
>>> University of Ibadan,
>

Re: [Pw_forum] Fwd: Error in lambda.x run

[Isaiah Moses]

Yes Giovanni,
I used the same grid used for the phonon calculation.

I guess the problem might be with my ibrav = -12.
I had to modify the code PW/tools/kpoints.f90 to accommodate negative ibrav
(as suggested by Paolo)
May be something is wrong with my modification.

Please I shall be delighted if assistance can be offered in modifying the
code PW/tools/kpoints.f90
to accommodate ibrav = -12.


Thanks a lot,
Isaiah

On Mon, Jul 17, 2017 at 3:20 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> use kpoints.x to generate the SAME grid as the q point grid you used to
> calculate phonons
> (e.g. if in the input of ph.x you used a 4x4x4 grid, that should
> correspond to a list of 62 inequivalent
> points)
>
> Giovanni
>
> On 17 Jul 2017, at 15:40, Isaiah Moses  wrote:
>
> Thanks Dr Giovanni,
> Yes I have 36 q points generated using kpoints.x.
> How do I ensure having the same number, 62 q points?
>
> I really appreciate your assistance.
>
> Isaiah
>
> On Mon, Jul 17, 2017 at 2:28 PM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> I’m not very sure,
>> but after nks=36 the code expects 36 q points, as it is in your input
>> file and inks file names, whereas
>> in the input you attached the file names run
>> from elph_dir/elph.inp_lambda.1 to elph_dir/elph.inp_lambda.62
>>
>> Giovanni
>>
>> On 17 Jul 2017, at 14:33, Isaiah Moses  wrote:
>>
>> Dear all,
>> Please I need help in running lambda.x executable.
>> I got an error
>>
>> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
>> Fortran runtime error: Bad real number in item 1 of list input
>>
>> My input file is attached.
>>
>> I shall be delighted to have someone assisting me in resolving this.
>>
>> I've googled for possible previous comments on such but haven't gotten
>> satisfactory one.
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>>
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cant...@spin.cnr.it
>> Phone: +39 081 676910
>> Skype contact: giocan74
>>
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>> Web page: http://people.fisica.unina.it/~cantele
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
>
> ___
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>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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Re: [Pw_forum] Fwd: Error in lambda.x run

[Isaiah Moses]

Thanks Dr Giovanni,
Yes I have 36 q points generated using kpoints.x.
How do I ensure having the same number, 62 q points?

I really appreciate your assistance.

Isaiah

On Mon, Jul 17, 2017 at 2:28 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> I’m not very sure,
> but after nks=36 the code expects 36 q points, as it is in your input file
> and inks file names, whereas
> in the input you attached the file names run from elph_dir/elph.inp_lambda.1
> to elph_dir/elph.inp_lambda.62
>
> Giovanni
>
> On 17 Jul 2017, at 14:33, Isaiah Moses  wrote:
>
> Dear all,
> Please I need help in running lambda.x executable.
> I got an error
>
> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
> Fortran runtime error: Bad real number in item 1 of list input
>
> My input file is attached.
>
> I shall be delighted to have someone assisting me in resolving this.
>
> I've googled for possible previous comments on such but haven't gotten
> satisfactory one.
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>
>
>
> --
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> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
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>
>
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>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
>
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[Pw_forum] Fwd: Error in lambda.x run

[Isaiah Moses]

Dear all,
Please I need help in running lambda.x executable.
I got an error

At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad real number in item 1 of list input

My input file is attached.

I shall be delighted to have someone assisting me in resolving this.

I've googled for possible previous comments on such but haven't gotten
satisfactory one.

-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria


lambda.in
Description: Binary data
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[Pw_forum] Error in lambda.x run

[Isaiah Moses]

Dear all,
Please I need help in running lambda.x executable.
I got an error

At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad real number in item 1 of list input

I shall be delighted to have someone assisting me in resolving this.

I've googled for possible previous comments on such but haven't gotten
satisfactory one.

-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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Re: [Pw_forum] vc-relax cell parameters are not changing

[Isaiah Moses]

Ok,
My question  concerns your comment that "One should use instead
CELL_PARAMETERS (angstrom)
to specify lattice vectors in A" where as what I obtain in vc-relax output
is
CELL_PARAMETERS (alat=  8.1140).
So, I am wondering if there is a particular way I ought to define my
celldm(1) or any other parameter in other to obtain output in the format
CELL_PARAMETERS (angstrom).

Thanks a lot for your help,
Isaiah

On Fri, Jun 23, 2017 at 11:16 AM, Paolo Giannozzi 
wrote:

> I don't remember what the code prints during a vc-relax calculation,
> but I know for sure that the output of ATOMIC_POSITIONS and
> CELL_PARAMETERS is in a format that can be used as input.
>
> On Fri, Jun 23, 2017 at 8:30 AM, Isaiah Moses  wrote:
> > Hi Paolo,
> > But how does one set CELL_PARAMETERS (angstrom)?
> > Because I observe that the output I obtain from vc-relax is automatically
> > set to
> > CELL_PARAMETERS (alat=  8.1140).
> > Does that has to do with the unit of celldm?
> >
> > I must be missing something on theses units' usage.
> >
> > I appreciate your usual prompt response,
> > Isaiah
> >
> > On Fri, Jun 23, 2017 at 7:16 AM, Paolo Giannozzi 
> > wrote:
> >>
> >> And, by the way, it is a bad habit to set the lattice parameter to the
> >> conversion factor between a.u. and A. One should use instead
> >> CELL_PARAMETERS (angstrom)
> >> to specify lattice vectors in A
> >>
> >> Paolo
> >>
> >> On Fri, Jun 23, 2017 at 4:55 AM, Stefano de Gironcoli <
> degir...@sissa.it>
> >> wrote:
> >> > The lattice parameter does not change, it is not updated along
> vc-relax,
> >> > the
> >> > lattice vectors do.
> >> > Using bfgs you don't need to define dt
> >> >
> >> > stefano
> >> > (sent from my phone)
> >> >
> >> > On 23 Jun 2017, at 01:55, Brendan Smith  wrote:
> >> >
> >> > Hello all,
> >> >
> >> > I am doing a the following vc-relax calculation and the unit cell
> >> > paramters
> >> > are not changing. I have looked at other posts which descirbes similar
> >> > problems, but it does not remedy my problem. Below is my input.
> >> > Best,
> >> > Brendan
> >> >
> >> >
> >> > &CONTROL
> >> >   calculation = 'vc-relax',
> >> >   dt = 20.67055,
> >> >   nstep = 1000,
> >> >   pseudo_dir = './'
> >> >   outdir = './',
> >> >   prefix = 'x',
> >> >   disk_io = 'low',
> >> > /
> >> >
> >> > &SYSTEM
> >> >   ibrav = 0,
> >> >   celldm(1) = 1.89,
> >> >   nat = 16,
> >> >   ntyp = 3,
> >> >   nspin = 1,
> >> >   nbnd = 120,
> >> >   ecutwfc = 70,
> >> >   ecutrho = 560,
> >> >   tot_charge = 0.0,
> >> >   occupations = 'smearing',
> >> >   smearing = 'gaussian',
> >> >   degauss = 0.005,
> >> >   nosym = .true.,
> >> > /
> >> >
> >> > &ELECTRONS
> >> >   electron_maxstep = 1000,
> >> >   conv_thr = 1.D-5,
> >> >   mixing_beta = 0.45,
> >> > /
> >> >
> >> > &IONS
> >> >   ion_dynamics = 'bfgs',
> >> >   ion_temperature = 'andersen',
> >> >   tempw = 300.00 ,
> >> >   nraise = 1,
> >> > /
> >> >
> >> > &CELL
> >> >   cell_dynamics = 'bfgs',
> >> >   press_conv_thr = 0.5,
> >> >   cell_factor = 2.0,
> >> >   cell_dofree = 'all',
> >> > /
> >> >
> >> > ATOMIC_SPECIES
> >> >  O  15.9994  O_pbe_v1.2.uspp.F.UPF
> >> >  V  50.9415  V_pbe_v1.uspp.F.UPF
> >> >  Pb 207.2Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
> >> >
> >> > K_POINTS automatic
> >> >  3 3 3 0 0 0
> >> >
> >> > CELL_PARAMETERS (alat)
> >> >11.5439996719 0.00 0.00
> >> > 0.00 3.571992 0.00
> >> > 0.00 0.00 4.3829998970
> >> >
> >> > ATOMIC_POSITIONS (alat)
> >> >  V6.9405990.8927500.475994
> >> >  V4.6034002.6782503.907006
&

Re: [Pw_forum] vc-relax cell parameters are not changing

[Isaiah Moses]

Hi Paolo,
But how does one set CELL_PARAMETERS (angstrom)?
Because I observe that the output I obtain from vc-relax is automatically
set to
CELL_PARAMETERS (alat=  8.1140).
Does that has to do with the unit of celldm?

I must be missing something on theses units' usage.

I appreciate your usual prompt response,
Isaiah

On Fri, Jun 23, 2017 at 7:16 AM, Paolo Giannozzi 
wrote:

> And, by the way, it is a bad habit to set the lattice parameter to the
> conversion factor between a.u. and A. One should use instead
> CELL_PARAMETERS (angstrom)
> to specify lattice vectors in A
>
> Paolo
>
> On Fri, Jun 23, 2017 at 4:55 AM, Stefano de Gironcoli 
> wrote:
> > The lattice parameter does not change, it is not updated along vc-relax,
> the
> > lattice vectors do.
> > Using bfgs you don't need to define dt
> >
> > stefano
> > (sent from my phone)
> >
> > On 23 Jun 2017, at 01:55, Brendan Smith  wrote:
> >
> > Hello all,
> >
> > I am doing a the following vc-relax calculation and the unit cell
> paramters
> > are not changing. I have looked at other posts which descirbes similar
> > problems, but it does not remedy my problem. Below is my input.
> > Best,
> > Brendan
> >
> >
> > &CONTROL
> >   calculation = 'vc-relax',
> >   dt = 20.67055,
> >   nstep = 1000,
> >   pseudo_dir = './'
> >   outdir = './',
> >   prefix = 'x',
> >   disk_io = 'low',
> > /
> >
> > &SYSTEM
> >   ibrav = 0,
> >   celldm(1) = 1.89,
> >   nat = 16,
> >   ntyp = 3,
> >   nspin = 1,
> >   nbnd = 120,
> >   ecutwfc = 70,
> >   ecutrho = 560,
> >   tot_charge = 0.0,
> >   occupations = 'smearing',
> >   smearing = 'gaussian',
> >   degauss = 0.005,
> >   nosym = .true.,
> > /
> >
> > &ELECTRONS
> >   electron_maxstep = 1000,
> >   conv_thr = 1.D-5,
> >   mixing_beta = 0.45,
> > /
> >
> > &IONS
> >   ion_dynamics = 'bfgs',
> >   ion_temperature = 'andersen',
> >   tempw = 300.00 ,
> >   nraise = 1,
> > /
> >
> > &CELL
> >   cell_dynamics = 'bfgs',
> >   press_conv_thr = 0.5,
> >   cell_factor = 2.0,
> >   cell_dofree = 'all',
> > /
> >
> > ATOMIC_SPECIES
> >  O  15.9994  O_pbe_v1.2.uspp.F.UPF
> >  V  50.9415  V_pbe_v1.uspp.F.UPF
> >  Pb 207.2Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
> >
> > K_POINTS automatic
> >  3 3 3 0 0 0
> >
> > CELL_PARAMETERS (alat)
> >11.5439996719 0.00 0.00
> > 0.00 3.571992 0.00
> > 0.00 0.00 4.3829998970
> >
> > ATOMIC_POSITIONS (alat)
> >  V6.9405990.8927500.475994
> >  V4.6034002.6782503.907006
> >  V   10.3754010.8927500.475994
> >  V1.1685992.6782503.907006
> >  O4.9743090.8927504.370728
> >  O6.5696912.6782500.012272
> >  O0.7976900.8927504.370728
> >  O   10.7463092.6782500.012272
> >  O6.9783480.8927502.058695
> >  O4.5656522.6782502.324305
> >  O   10.3376520.8927502.058695
> >  O1.2063492.6782502.324305
> >  O8.6580000.8927500.003506
> >  O2.8860002.6782504.379493
> >  Pb   8.502.501.50
> >  Pb   3.001.503.00
> >
> >
> >
> >
> > ___
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> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > ___
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> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> 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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>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

[Isaiah Moses]

Beautiful!
Thanks so much Prof. Paolo.
I now have my special q-points for ibrav = -12.

I appreciate your time.

Isaiah

On Thu, Jun 22, 2017 at 6:20 PM, Paolo Giannozzi 
wrote:

> "make pw"
>
> On Thu, Jun 22, 2017 at 6:36 PM, Isaiah Moses  wrote:
> > I have succeeded in modifying the PW/tools/kpoints.f90 file but the
> quantum
> > espresso still makes use of the previous version of the file.
> >
> > Can you please assist in letting me know how I can update the program so
> the
> > modified version is ran?
> >
> > I shall be greatly delighted to receive such help.
> >
> > Thanks a lot,
> > Isaiah
> >
> > On Thu, Jun 22, 2017 at 2:50 PM, Isaiah Moses 
> wrote:
> >>
> >> Thanks once again Paolo,
> >> But unfortunately, it didn't work for the negative ibrav,
> >>
> >> I appreciate your assistance.
> >> Isaiah
> >>
> >> On 6/22/17, Isaiah Moses  wrote:
> >> > Great!
> >> > Thanks a lot Paolo.
> >> > I really appreciate your kind gesture.
> >> > Isaiah
> >> >
> >> > On 6/22/17, Paolo Giannozzi  wrote:
> >> >> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses 
> >> >> wrote:
> >> >>
> >> >>> I don't have experience in fortran coding.
> >> >>
> >> >> it's time to get some.
> >> >>
> >> >> Anyway: the attached version should work for any allowed value of
> >> >> ibrav (no warranty)
> >> >>
> >> >> 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
> >> >>
> >> >
> >> >
> >> > --
> >> > Isaiah Abu Moses
> >> > Graduate Student,
> >> > Physics Department,
> >> > University of Ibadan,
> >> > Nigeria
> >> >
> >>
> >>
> >> --
> >> Isaiah Abu Moses
> >> Graduate Student,
> >> Physics Department,
> >> University of Ibadan,
> >> Nigeria
> >
> >
> >
> >
> > --
> > Isaiah Abu Moses
> > Graduate Student,
> > Physics Department,
> > University of Ibadan,
> > Nigeria
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> 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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>



-- 
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Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

[Isaiah Moses]

I have succeeded in modifying the PW/tools/kpoints.f90 file but the quantum
espresso still makes use of the previous version of the file.

Can you please assist in letting me know how I can update the program so
the modified version is ran?

I shall be greatly delighted to receive such help.

Thanks a lot,
Isaiah

On Thu, Jun 22, 2017 at 2:50 PM, Isaiah Moses  wrote:

> Thanks once again Paolo,
> But unfortunately, it didn't work for the negative ibrav,
>
> I appreciate your assistance.
> Isaiah
>
> On 6/22/17, Isaiah Moses  wrote:
> > Great!
> > Thanks a lot Paolo.
> > I really appreciate your kind gesture.
> > Isaiah
> >
> > On 6/22/17, Paolo Giannozzi  wrote:
> >> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses 
> >> wrote:
> >>
> >>> I don't have experience in fortran coding.
> >>
> >> it's time to get some.
> >>
> >> Anyway: the attached version should work for any allowed value of
> >> ibrav (no warranty)
> >>
> >> 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
> >>
> >
> >
> > --
> > Isaiah Abu Moses
> > Graduate Student,
> > Physics Department,
> > University of Ibadan,
> > Nigeria
> >
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>



-- 
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University of Ibadan,
Nigeria
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Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

[Isaiah Moses]

Thanks once again Paolo,
But unfortunately, it didn't work for the negative ibrav,

I appreciate your assistance.
Isaiah

On 6/22/17, Isaiah Moses  wrote:
> Great!
> Thanks a lot Paolo.
> I really appreciate your kind gesture.
> Isaiah
>
> On 6/22/17, Paolo Giannozzi  wrote:
>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses 
>> wrote:
>>
>>> I don't have experience in fortran coding.
>>
>> it's time to get some.
>>
>> Anyway: the attached version should work for any allowed value of
>> ibrav (no warranty)
>>
>> 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
>>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>


-- 
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Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

[Isaiah Moses]

Great!
Thanks a lot Paolo.
I really appreciate your kind gesture.
Isaiah

On 6/22/17, Paolo Giannozzi  wrote:
> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses  wrote:
>
>> I don't have experience in fortran coding.
>
> it's time to get some.
>
> Anyway: the attached version should work for any allowed value of
> ibrav (no warranty)
>
> 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
>


-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

[Isaiah Moses]

Thanks Paolo,
I'll try that.

But could there be any other way of handling such cases?
I don't have experience in fortran coding.

I appreciate your kind response.
Isaiah

On 6/22/17, Paolo Giannozzi  wrote:
> Modify code PW/tools/kpoints.f90 to work with negative values of
> ibrav. Likely, the changes are very simple.
>
> Paolo
>
> On Wed, Jun 21, 2017 at 4:29 PM, Isaiah Moses  wrote:
>>  Dear users,
>> Please I'm doing a PHonon calculation for a monoclinic structure with
>> ibrav
>> = -12.
>> I've tried using kpoints.x to generate q-points for lambda.x input file
>> but
>> there is no negative value among the bravais lattice numbers.
>>
>> Can some one please advice me on what I can do to obtain q-point with
>> their
>> weight for a structure with ibrav = -12.
>>
>> Thanks a lot,
>> Isaiah
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>> ___
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>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> 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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>


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[Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

[Isaiah Moses]

Dear users,
Please I'm doing a PHonon calculation for a monoclinic structure with ibrav
= -12.
I've tried using kpoints.x to generate q-points for lambda.x input file but
there is no negative value among the bravais lattice numbers.

Can some one please advice me on what I can do to obtain q-point with their
weight for a structure with ibrav = -12.

Thanks a lot,
Isaiah

-- 
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Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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[Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

[Isaiah Moses]

Dear users,
Please I'm doing a PHonon calculation for a monoclinic structure with ibrav
= -12.
I've tried using kpoints.x to generate q-points for lambda.x input file but
there is no negative value among the bravais lattice numbers.

Can some one please advice me on what I can do to obtain q-point with their
weight for a structure with ibrav = -12.

Thanks a lot,
Isaiah

-- 
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Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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[Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

[Isaiah Moses]

 Dear users,
Please I'm doing a PHonon calculation for a monoclinic structure with ibrav
= -12.
I've tried using kpoints.x to generate q-points for lambda.x input file but
there is no negative value among the bravais lattice numbers.

Can some one please advice me on what I can do to obtain q-point with their
weight for a structure with ibrav = -12.

Thanks a lot,
Isaiah

-- 
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Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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Re: [Pw_forum] Why NEGATIVE Density of State?

[Isaiah Moses]

Thanks for your mail Karim,
Yes, I've tried doing that with the following input file:

&DOS
prefix  = 'Cyano'
Emin = -25.00, Emax = 0.00
DeltaE = 0.001,
degauss = 0.01
ngauss = -1
fildos = 'dos.dat'
/

But I'm still getting the same result.

Further suggestions shall be greatly appreciated.

Isaiah


On Fri, Jun 2, 2017 at 11:26 AM, Karim Elgammal  wrote:

> try to specify a value for 'degauss'; maybe 0.01-0.03
>
> Karim Elgammal
> PhD student at KTH
>
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[Pw_forum] Why NEGATIVE Density of State?

[Isaiah Moses]

Dear Users,
Please, I'm running calculations on a monoclinic structure and obtained
some negative values of density of state.
I shall be glad to have suggestions of posible cause and how I can correct
that.

Thanks a lot in anticipation of your assistant.

dos.in file:
&DOS
prefix  = 'Cyano'
Emin = -25.00, Emax = 0.00
DeltaE = 0.001,
occupations='smearing'
fildos = 'dos.dat'



-- 
Isaiah Abu Moses
Lecturer,
Physics Department,
University of Maiduguri,
Nigeria



-- 
Isaiah Abu Moses
Lecturer,
Physics Department,
University of Maiduguri,
Nigeria
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[Pw_forum] Negative Density of State

[Isaiah Moses]

Dear Users,
Please, I'm running calculations on a monoclinic structure and obtained
some negative values of density of state.
I shall be glad to have suggestions of posible cause and how I can correct
that.

Thanks a lot in anticipation of your assistant.

dos.in file:
&DOS
prefix  = 'Cyano'
Emin = -25.00, Emax = 0.00
DeltaE = 0.001,
occupations='smearing'
fildos = 'dos.dat'



-- 
Isaiah Abu Moses
Lecturer,
Physics Department,
University of Maiduguri,
Nigeria
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[Pw_forum] Negative Density of State

[Isaiah Moses]

Dear Users,
Please, I'm running calculations on a monoclinic structure and obtained
some negative values of density of state.
I shall be glad to have suggestions of posible cause and how I can correct
that.

Thanks a lot in anticipation of your assistant.

dos.in file:
&DOS
prefix  = 'Cyano'
Emin = -25.00, Emax = 0.00
DeltaE = 0.001,
occupations='smearing'
fildos = 'dos.dat'


-- 
Lecturer,
Physics Department,
University of Maiduguri,
Nigeria
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Re: [Pw_forum] Symmetry k-points paths for monoclinic

[Isaiah Moses]

Thanks a lot Nicola for the information.
I'm grateful.
Isaiah

On Sat, May 27, 2017 at 3:53 PM, Nicola Marzari 
wrote:

>
>
> Here it is - just use your pwscf input:
>
> http://materialscloud.org/tools/seekpath/input_structure/
>
> nicola
>
>
>
> On 27/05/2017 16:46, Isaiah Moses wrote:
> > Dear users,
> > Please I'm new to quantum espresso.
> > I'm trying to get symmetry k-points paths for monoclinic structure for
> > band structure calculation. I've tried to use AFLOW but i can't find my
> > structure in their data base.
> >
> > Any help shall be greatly appreciated.
> >
> >
> > Isaiah Moses
> > Graduate Student
> > University of Ibadan
> > Nigeria
> >
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> --
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
> ___
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[Pw_forum] Symmetry k-points paths for monoclinic

[Isaiah Moses]

Dear users,
Please I'm new to quantum espresso.
I'm trying to get symmetry k-points paths for monoclinic structure for band
structure calculation. I've tried to use AFLOW but i can't find my
structure in their data base.

Any help shall be greatly appreciated.


Isaiah Moses
Graduate Student
University of Ibadan
Nigeria
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