[QE-users] Problem solved: FFT grid problems with ph.x
Jakob Kraus
jakob.kraus at physik.tu-freiberg.de
Fri Oct 16 09:17:19 CEST 2020
Hi everyone,
My ph.x FFT grid problem was indeed solved after I switched to the
'develop' branch, where the merge occurred.
I would like to thank Paolo Giannozzi very much for his help!
Best regards,
Jakob Kraus (TU Bergakademie Freiberg)
On 14.10.20 12:00, users-request at lists.quantum-espresso.org wrote:
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> Today's Topics:
>
> 1. Re: Calculating U parameter for Ni in LiNiO2 using hp.x
> (Timrov Iurii)
> 2. FFT grid problems with ph.x (Jakob Kraus)
> 3. Re: Atoms switching after certain time step in cp.x
> (Abhirup Patra)
> 4. Re: FFT grid problems with ph.x (Paolo Giannozzi)
> 5. Regarding Surface passivation (Sai vishnu)
> 6. Query regarding k path selection, mismatching of band gap
> (Poonam Kaushik)
> 7. Re: Query regarding k path selection, mismatching of band gap
> (Nicola Marzari)
> 8. Re: Query regarding k path selection, mismatching of band gap
> (Poonam Kaushik)
> 9. Re: Query regarding k path selection, mismatching of band gap
> (Nicola Marzari)
> 10. Re: error while calculating InAs phonon dispersion with QE
> 6.5 (Paolo Giannozzi)
> 11. Re: error while calculating InAs phonon dispersion with QE
> 6.5 (Sheikh Ziauddin Ahmed)
> 12. Re: Query regarding k path selection, mismatching of band gap
> (Poonam Kaushik)
> 13. Re: Query regarding k path selection, mismatching of band gap
> (Vahid Askarpour)
> 14. Re: Query regarding k path selection, mismatching of band gap
> (Poonam Kaushik)
> 15. Re: error while calculating InAs phonon dispersion with QE
> 6.5 (Paolo Giannozzi)
> 16. Re: Query regarding k path selection, mismatching of band gap
> (Poonam Kaushik)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 13 Oct 2020 11:01:47 +0000
> From: Timrov Iurii <iurii.timrov at epfl.ch>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using
> hp.x
> Message-ID: <0e316dd7bac24ca4a5d59fdcb4c748f3 at epfl.ch>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Mohammad,
>
>
>> There are 4 q points in hp.out:
>
> Ok. I was looking at the old files that you shared and there were 6 q points. Probably you have changed something in your PW input, and now you have more symmetries and hence fewer q points.
>
>
> To solve the convergence problem for the q point #4 I suggest to use conv_thr_chi = 3.0d-5 instead of conv_thr_chi = 1.0d-5. Indeed, the residue for q#4 is below 3.d-5 after 25 iterations:
>
>
> atom # 1 q point # 4 iter # 25
> chi: 1 -0.0982377516 residue: 0.0000065024
> chi: 2 -0.0000089671 residue: 0.0000205352
> chi: 3 -0.0000484762 residue: 0.0000067400
> chi: 4 -0.0000000000 residue: 0.0000000000
> chi: 5 -0.0000333051 residue: 0.0000117502
> chi: 6 -0.0000089671 residue: 0.0000205352
> chi: 7 0.0032070938 residue: 0.0000015134
> chi: 8 -0.0000089671 residue: 0.0000205352
> chi: 9 -0.0000333051 residue: 0.0000117502
> chi: 10 0.0000000000 residue: 0.0000000000
> chi: 11 -0.0000484762 residue: 0.0000067400
> chi: 12 -0.0000089671 residue: 0.0000205352
> Average number of iter. to solve lin. system: 30.0
> Total CPU time : 85250.2 s
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
> Sent: Tuesday, October 13, 2020 11:29:57 AM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
>
> Dear Iurii,
>
> Thanks for your prompt reply.
>
> A google drive link is provided:
> https://drive.google.com/file/d/1-wXwPi5t4gSRBAilDT0ym5vOK8vxosif/view?usp=sharing
>
> There are 4 q points in hp.out:
> =-----------------------------------------------------------------
> .
> .
> .
> The grid of q-points ( 2, 2, 2) ( 4 q-points ) :
> N xq(1) xq(2) xq(3) wq
> 1 0.000000000 0.000000000 0.000000000 0.125000000
> 2 0.000000000 0.000000000 -0.202041221 0.125000000
> 3 0.000000000 -0.577350269 0.000000000 0.375000000
> 4 0.000000000 -0.577350269 -0.202041221 0.375000000
> =-----------------------------------------------------------------
>
> Best,
>
> Mohammad
> ShirazU
>
> On Tue, Oct 13, 2020 at 12:21 PM Timrov Iurii <iurii.timrov at epfl.ch<mailto:iurii.timrov at epfl.ch>> wrote:
>
> Dear Mohammad,
>
>
>> Based on your recommendations, everything went well for q point #3. However, q point #4 did not converge. Required converging iterations from q point #1 to 3 is as following: 45 iterations for q1, 63 iterations for q2, and 51 iterations for q3. q4 did not converge after 196 iterations. It took 6 days. Finally I stopped hp.x because of fluctuation in "residue" for "chi".
>
> Did you use conv_thr_chi = 1.0d-5 and alpha_mix(1)= 0.05 for q#4 ? Can you share your input and output files (PW and HP) via Google Drive?
>
>
>> Is it possible and reasonable to run hp.x for q point #1, 2, and 3 separately and use sum_pertq=.true. as well as start_q=1, last_q=3, and perturb_only_atom(1)=.true. to calculate the U parameter? (There are totally 4 q points)
>
> I do not understand what you want to do. But I can tell that you cannot use sum_pertq=.true. if you do not have all calculations for all q points done (there are 6 q points in your case, not 4):
>
>
> The grid of q-points ( 2, 2, 2) ( 6 q-points ) :
> N xq(1) xq(2) xq(3) wq
> 1 0.000000000 0.000000000 0.000000000 0.125000000
> 2 1.747932183 1.009169115 -0.353154352 0.125000000
> 3 -0.000000002 -1.009169115 -0.176577175 0.250000000
> 4 1.747932182 0.000000000 -0.529731527 0.250000000
> 5 -0.873966092 -0.504584557 -0.353154351 0.125000000
> 6 0.873966092 0.504584557 -0.706308703 0.125000000
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Mohammad Moaddeli <mohammad.moaddeli at gmail.com<mailto:mohammad.moaddeli at gmail.com>>
> Sent: Tuesday, October 13, 2020 8:25:12 AM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
>
> Dear Iurii,
>
> Based on your recommendations, everything went well for q point #3. However, q point #4 did not converge. Required converging iterations from q point #1 to 3 is as following: 45 iterations for q1, 63 iterations for q2, and 51 iterations for q3. q4 did not converge after 196 iterations. It took 6 days. Finally I stopped hp.x because of fluctuation in "residue" for "chi".
>
> Is it possible and reasonable to run hp.x for q point #1, 2, and 3 separately and use sum_pertq=.true. as well as start_q=1, last_q=3, and perturb_only_atom(1)=.true. to calculate the U parameter? (There are totally 4 q points)
>
> alpha_mix is also reduced down to 0.01 as another alternative. It is still running...
>
> Any help will be greatly appreciated
>
> Best,
>
> Mohammad
> ShirazU
>
> On Fri, Sep 18, 2020 at 6:24 PM Timrov Iurii <iurii.timrov at epfl.ch<mailto:iurii.timrov at epfl.ch>> wrote:
>
> Dear Mohammad,
>
>
> Your system seems to be delicate to converge. So I found that the mixing parameter alpha_mix needs to be reduce further, down to 0.05 (which is very small). With this, you can converge the HP calculation for the third q point with the accuracy conv_thr_chi = 1.0d-5 (which is still fine).
>
>
> By the way, if you want to test the convergence of the HP code for a specific q point, you can use the input parameters start_q and last_q and specify for which perturbed atom you do this. In your case, you need to specify the following in the input for HP:
>
> perturb_only_atom(1) = .true.
> start_q = 3
> last_q = 3
> Here is the documentation: https://www.quantum-espresso.org/Doc/INPUT_HP.html
> Also, when using iverbosity = 4 the HP code prints a lot of information in the output. This is not really needed in this case. I would use iverbosity = 2.
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Mohammad Moaddeli <mohammad.moaddeli at gmail.com<mailto:mohammad.moaddeli at gmail.com>>
> Sent: Friday, September 18, 2020 6:14:48 AM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
>
> Dear Iurii,
>
> Unfortunately the q pont #3 did not converge. All input and output files are available in this link:
>
> https://drive.google.com/file/d/1zWoYq3kfBfH-6bw8s5llDm-BYFxM3ndQ/view?usp=sharing
>
> Any help will be greatly appreciated.
>
> Regards,
>
> Mohammad
>
> On Wed, Sep 16, 2020 at 1:00 PM Timrov Iurii <iurii.timrov at epfl.ch<mailto:iurii.timrov at epfl.ch>> wrote:
>
> Dear Mohammad,
>
>
>> By changing the threshold values you mentioned, nscf calculation finished (no "cholesky" error)...
>
> Great!
>
>
>> ...but there is divergence in computing "chi".
>
> The HP calculation for q points #1 and #2 has converged, but the problem is for the q point #3. In the HP input, please setup
>
> alpha_mix(1) = 0.1
>
> and try again.
>
> Also I suggest to use the default value nmix = 4, because I have never tried changing it to something else (you are using nmix=5) and so I do not know what to expect.
>
> Also note that the parameter conv_thr_chi = 1.0d-8 is very tight, so can try even something like conv_thr_chi = 1.0d-6 which should also be fine (because your calculations take a lot of time with 16 cores that you use).
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Mohammad Moaddeli <mohammad.moaddeli at gmail.com<mailto:mohammad.moaddeli at gmail.com>>
> Sent: Wednesday, September 16, 2020 7:21:53 AM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
>
> Dear Iurii,
>
> By changing the threshold values you mentioned, nscf calculation finished (no "cholesky" error), but there is divergence in computing "chi". Please find the link below. All input and output files are attached.
>
> https://drive.google.com/file/d/1TWDQ3X_jG7HsgaVvhUiu3oVWt28g3DNz/view?usp=sharing
>
> Best,
>
> Mohammad
>
> ShirazU
>
>
> On Sun, Sep 13, 2020 at 2:13 PM Timrov Iurii <iurii.timrov at epfl.ch<mailto:iurii.timrov at epfl.ch>> wrote:
>
> Dear Mohammad,
>
>
> 1.In the SCF input for the supercell you have:
>
> conv_thr = 1.0d-20
>
> This is extremely low! Try some value in-between 1.0d-10 and 1.d-15.
>
>
> 2.In the HP input for the supercell you have:
>
> ethr_nscf = 1.D-14
>
> This is also extremely low! Try the default value of 1.0d-11.
>
>
> If you still have a problem when using e.g. conv_thr=1.d-10 and ethr_nscf=1.d-11 then please put input and output files on Google Drive or Dropbox and send a link to us (do not forget to check the permissions of the shared folder).
>
>
> HTH
>
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Mohammad Moaddeli <mohammad.moaddeli at gmail.com<mailto:mohammad.moaddeli at gmail.com>>
> Sent: Sunday, September 13, 2020 6:12:27 AM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
>
> Dear Lorenzo,
>
> Thank you for your prompt reply.
> Using qe_6.6 (in which calculating force and stress is implemented) the 221 supercell relaxed with the U obtained from the output of hp.x for the primitive cell, but the same error appeared. What do you recommend?
>
> Best,
>
> Mohammad,
>
> ShirazU
>
> On Mon, Sep 7, 2020 at 12:07 PM Lorenzo Paulatto <paulatz at gmail.com<mailto:paulatz at gmail.com>> wrote:
> > I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x
> > (qe_6.5) runs without any error for the primitive cell, however the
> > "problems computing cholesky" error occurs for running a 2?2?1 supercell
>
> The most likely cause is that you did a mistake in the atomic position
> or cell size.
>
> kind regards
>
>
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
> users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
> users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
> users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
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> https://lists.quantum-espresso.org/mailman/listinfo/users
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
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> ------------------------------
>
> Message: 2
> Date: Tue, 13 Oct 2020 14:55:07 +0200
> From: Jakob Kraus <jakob.kraus at physik.tu-freiberg.de>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] FFT grid problems with ph.x
> Message-ID:
> <85cf6fd6-4b4b-e43a-208e-12c76f3f11d4 at physik.tu-freiberg.de>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Dear QE community,
>
>
> my phonon calculation for AlN complains about
>
>
> "Error in routine scale_sym_ops (4): incompatible FFT grid"
>
>
> , whereas the scf calculation I performed beforehand went through
> without any problems.
>
>
> I've consulted the user guide and tried increasing the cutoffs for
> wavefunction and density, to no avail.
>
> Additionally, I've tried playing around with the lattice constants and
> setting the FFT grid by hand, to numbers
>
> that are divisible by 12, which did not help either.
>
>
> Do you have any idea that could help me? I am pretty much stuck at this
> point.
>
> Below is the original espresso.pwi input file for the scf calculation
> that is performed before the phonon calculation.
>
>
> Yours sincerely,
>
>
> Jakob Kraus (Technische Universit?t Bergakademie Freiberg)
>
>
>
> &CONTROL
> ?? calculation????? = 'scf'
> ?? title??????????? = 'AlN_vib'
> ?? verbosity??????? = 'high'
> ?? restart_mode???? = 'from_scratch'
> ?? tstress????????? = .true.
> ?? tprnfor????????? = .true.
> ?? outdir?????????? = './'
> ?? prefix?????????? = 'espresso'
> ?? pseudo_dir?????? = '/home/kraus/theos_pp/pz.0.3.1/PSEUDOPOTENTIALS_NC'
> /
> &SYSTEM
> ?? ibrav??????????? = 4
> ?? ecutwfc????????? = 190
> ?? occupations????? = 'fixed'
> ?? nspin??????????? = 1
> ?? ntyp???????????? = 2
> ?? nat????????????? = 4
> ?? celldm(1)??????? = 5.877048275900463
> ?? celldm(3)??????? = 1.6012861736334407
> /
> &ELECTRONS
> ?? electron_maxstep = 300
> ?? conv_thr???????? = 1e-10
> ?? mixing_beta????? = 0.7
> /
> &IONS
> /
> &CELL
> /
>
> ATOMIC_SPECIES
> Al 26.9815385 Al.pz-n-nc.UPF
> N 14.007 N.pz-nc.UPF
>
> K_POINTS automatic
> 5 5 5? 0 0 0
>
> ATOMIC_POSITIONS angstrom
> Al 1.5550015550 0.8977787708 0.0000000000
> Al -0.0000015550 1.7955602350 2.4900000000
> N 1.5550015550 0.8977787708 1.9028580000
> N -0.0000015550 1.7955602350 4.3928580000
>
>
>
> ------------------------------
>
> Message: 3
> Date: Tue, 13 Oct 2020 11:48:53 -0400
> From: Abhirup Patra <abhirupp at sas.upenn.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Atoms switching after certain time step in
> cp.x
> Message-ID:
> <CAJ=Ovub-pa6mT=fFBiRaC0KAPGxVW59Pf1wYS1UpcCS=BLMg3w at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Paolo,
> Thanks, for your reply, it makes sense to me now.
>
> Abhirup
> ----------------------------------------------------------------------------------------------
> Abhirup Patra
> Department of Chemistry
> University of Pennsylvania
>
>
> On Tue, Oct 13, 2020 at 4:04 AM Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> QE doesn't switch atoms as far as I know. Visualizers occasionally do:
>> their algorithms sometimes cannot decide whether to visualize an atom or
>> its periodic image and so you see atoms at the border of a box that
>> disappear at one side and appear at the other side. If this is the case,
>> there isn't anything wrong (but there isn't much that one can do either)
>>
>> Paolo
>>
>> On Tue, Oct 13, 2020 at 6:49 AM Abhirup Patra <abhirupp at sas.upenn.edu>
>> wrote:
>>
>>> Dear QE users and developers,
>>>
>>> Recently, I have performed some NVT simulation using cp.x for a molecule
>>> on surface reaction, however, it looks like that after the 100-th step,
>>> atoms in the molecule switch position with the atom of the bottom-most
>>> metallic layer of the slab and then go back to the surface again after nth
>>> time-step.
>>>
>>> I have converted .pos and .cel files to .xsf file using cppp.x with
>>> QE.6.6 compiled with -D__OLDXML and visualized the xsf file in Xcrysden. My
>>> input geometry is fine, meaning, nothing is switched after ionic
>>> relaxation.
>>>
>>> Any suggestions or tips about what might be the reason for this behavior?
>>>
>>> Thanks,
>>> Abhirup
>>>
>>> ----------------------------------------------------------------------------------------------
>>> Abhirup Patra
>>> Department of Chemistry
>>> University of Pennsylvania
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
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> ------------------------------
>
> Message: 4
> Date: Tue, 13 Oct 2020 18:18:37 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] FFT grid problems with ph.x
> Message-ID:
> <CAPMgbCtgaKT=8e+o9KOAxGEYN_UiBKVzrQY8Jmep-wG0atGtsQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> I think the problem (and the fix) is the same as here:
> https://gitlab.com/QEF/q-e/-/merge_requests/1069
> Paolo
>
> On Tue, Oct 13, 2020 at 2:55 PM Jakob Kraus <
> jakob.kraus at physik.tu-freiberg.de> wrote:
>
>> Dear QE community,
>>
>>
>> my phonon calculation for AlN complains about
>>
>>
>> "Error in routine scale_sym_ops (4): incompatible FFT grid"
>>
>>
>> , whereas the scf calculation I performed beforehand went through
>> without any problems.
>>
>>
>> I've consulted the user guide and tried increasing the cutoffs for
>> wavefunction and density, to no avail.
>>
>> Additionally, I've tried playing around with the lattice constants and
>> setting the FFT grid by hand, to numbers
>>
>> that are divisible by 12, which did not help either.
>>
>>
>> Do you have any idea that could help me? I am pretty much stuck at this
>> point.
>>
>> Below is the original espresso.pwi input file for the scf calculation
>> that is performed before the phonon calculation.
>>
>>
>> Yours sincerely,
>>
>>
>> Jakob Kraus (Technische Universit?t Bergakademie Freiberg)
>>
>>
>>
>> &CONTROL
>> calculation = 'scf'
>> title = 'AlN_vib'
>> verbosity = 'high'
>> restart_mode = 'from_scratch'
>> tstress = .true.
>> tprnfor = .true.
>> outdir = './'
>> prefix = 'espresso'
>> pseudo_dir = '/home/kraus/theos_pp/pz.0.3.1/PSEUDOPOTENTIALS_NC'
>> /
>> &SYSTEM
>> ibrav = 4
>> ecutwfc = 190
>> occupations = 'fixed'
>> nspin = 1
>> ntyp = 2
>> nat = 4
>> celldm(1) = 5.877048275900463
>> celldm(3) = 1.6012861736334407
>> /
>> &ELECTRONS
>> electron_maxstep = 300
>> conv_thr = 1e-10
>> mixing_beta = 0.7
>> /
>> &IONS
>> /
>> &CELL
>> /
>>
>> ATOMIC_SPECIES
>> Al 26.9815385 Al.pz-n-nc.UPF
>> N 14.007 N.pz-nc.UPF
>>
>> K_POINTS automatic
>> 5 5 5 0 0 0
>>
>> ATOMIC_POSITIONS angstrom
>> Al 1.5550015550 0.8977787708 0.0000000000
>> Al -0.0000015550 1.7955602350 2.4900000000
>> N 1.5550015550 0.8977787708 1.9028580000
>> N -0.0000015550 1.7955602350 4.3928580000
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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