Re: [QE-users] Supercell relaxation
Hi Vishva,
As the CRASH file says, the first and second atoms in your input file
differ by exactly one lattice vector. In fact, there are several such pairs
of atoms in your input file that differ by exactly one lattice vector -- in
other words, those pairs of atoms are directly on top of each other. How
are you generating your input structure? If you're familiar with Python,
you might try using ase's structure building tools. Something like:
from ase.build import bulk, make_supercell
atoms = make_supercell(bulk("Fe"), [[2, 0, 0], [0, 2, 0], [0, 0, 2]])
This won't make the simple cubic unit cell in your original input file, but
it will make a 2x2x2 BCC supercell of Fe that you can use to write out the
cell and positions for use with quantum espresso.
Daniel Rothchild
Unaffiliated (recent UC Berkeley PhD grad)
On Mon, May 13, 2024 at 5:58 AM VISHVA JEET ANAND via users <
users@lists.quantum-espresso.org> wrote:
> Thank you for your answer. When I put the atomic position in angstrom, I
> got a crash report that is attached here.
>
> On Mon, May 13, 2024 at 4:38 PM Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> Dear Vishva,
>>
>> before running any calculation it is a good practice to visualize your
>> input structure, because many times convergence issues derive
>> from errors in the input geometry.
>>
>> If you do so with yours, you see atoms at extremely small distances from
>> each other, which prevents pw.x from reasonably converging
>> in an acceptable number of steps.
>>
>> The second step is to understand why the structure is wrong. In your case
>> my guess is that you tell pw.x that you're providing positions in alat
>> units,
>> whereas those units are Angstrom.
>>
>> The number of atoms depends on what you want to do. If you what to use a
>> simple cubic unit cell (as in your input file) and the bcc unit cell is
>> composed by N atoms,
>> then the 1x1x1 CONVENTIONAL unit cell will contain 2N atoms. If, on top
>> of that, you want also build a 2x2x2 unit cell, than that number has to be
>> multiplied by 2x2x2.
>>
>> Giovanmi
>> --
>>
>> 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: https://sites.google.com/view/giovanni-cantele/home
>>
>>
>> Il giorno lun 13 mag 2024 alle ore 12:08 VISHVA JEET ANAND via users <
>> users@lists.quantum-espresso.org> ha scritto:
>>
>>> Dear Users
>>> I try to run Fe (bcc) structure 2x2x2 supercell for relaxation
>>> calculation but scf does not converge in 1000 iterations. Secondally how
>>> many no. of atoms in Fe (bcc) structure. Here I attached my input file.
>>>
>>> --
>>> With Regards
>>> Vishva Jeet Anand
>>> Research Scholar
>>> Department of Chemistry
>>>
>>> ___
>>> The Quantum ESPRESSO community stands by the Ukrainian
>>> people and expresses its concerns about the devastating
>>> effects that the Russian military offensive has on their
>>> country and on the free and peaceful scientific, cultural,
>>> and economic cooperation amongst peoples
>>> ___
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users@lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>
> --
> With Regards
> Vishva Jeet Anand
> Research Scholar
> Department of Chemistry
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Optimal pw command line for large systems and only Gamma point
Ciao Nicola You're right, I've mixed two different things too much with a misleading result. The first information was "use Gaussian smearing because in my experience makes scf more stable". The second was "if you use Gaussian smearing and scf_must_converge=.false., then you may reduce smearing to lower values that avoid the smearing of too much charge density across the semiconductor band gap (if there is any in such nanoclusters...), with a partial occupation of orbitals that should be empty". Thanks for the clarification, I think it will be useful to Antonio. Best Giuseppe Quoting Nicola Marzari : On 13/05/2024 17:26, Giuseppe Mattioli wrote: occupations= 'smearing' smearing= 'cold' degauss= 0.05 ! I know it's quite large, but necessary to stabilize the SCF at this preliminary stage (no geometry step done yet) mixing_beta= 0.4 If you want to stabilize the scf it is better to use a Gaussian smearing and to reduce degauss (to 0.01) and mixing beta (to 0.1 or even 0.05~0.01). In the case of a relax calculation with a difficult first step, try to use scf_must_converge=.false. and a reasonable electron_maxstep (30~50). It often helps when the scf is not completely going astray. Ciao Giuseppe, I would agree that in a semiconductor it might be more natural to use Gaussian (although even for cold things are now sorted out - https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.195122); but I wonder why reducing the smearing would help convergence. To me, the smaller the smearing the more you can be affected by level-crossing instabiities? nicola -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF Head, Laboratory for Materials Simulations, Paul Scherrer Institut Contact info and websites at http://theossrv1.epfl.ch/Main/Contact GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Optimal pw command line for large systems and only Gamma point
On 13/05/2024 17:26, Giuseppe Mattioli wrote: occupations= 'smearing' smearing= 'cold' degauss= 0.05 ! I know it's quite large, but necessary to stabilize the SCF at this preliminary stage (no geometry step done yet) mixing_beta= 0.4 If you want to stabilize the scf it is better to use a Gaussian smearing and to reduce degauss (to 0.01) and mixing beta (to 0.1 or even 0.05~0.01). In the case of a relax calculation with a difficult first step, try to use scf_must_converge=.false. and a reasonable electron_maxstep (30~50). It often helps when the scf is not completely going astray. Ciao Giuseppe, I would agree that in a semiconductor it might be more natural to use Gaussian (although even for cold things are now sorted out - https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.195122); but I wonder why reducing the smearing would help convergence. To me, the smaller the smearing the more you can be affected by level-crossing instabiities? nicola -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF Head, Laboratory for Materials Simulations, Paul Scherrer Institut Contact info and websites at http://theossrv1.epfl.ch/Main/Contact ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Optimal pw command line for large systems and only Gamma point
Dear Antonio The actual time spent per scf cycle is about 33 minutes. This is not so bad. :-) The relevant parameters in the input file are the following: Some relevant parameters are not shown. input_dft= 'pz' ecutwfc= 25 Which kind of pseudopotential? You didn't set ecutrho... What about ibrav and celldm? I suppose that you really want to perform LDA calculations for some reason. occupations= 'smearing' smearing= 'cold' degauss= 0.05 ! I know it's quite large, but necessary to stabilize the SCF at this preliminary stage (no geometry step done yet) mixing_beta= 0.4 If you want to stabilize the scf it is better to use a Gaussian smearing and to reduce degauss (to 0.01) and mixing beta (to 0.1 or even 0.05~0.01). In the case of a relax calculation with a difficult first step, try to use scf_must_converge=.false. and a reasonable electron_maxstep (30~50). It often helps when the scf is not completely going astray. nbnd= 2010 diagonalization= 'ppcg' davidson should be faster. And, if possible, also to reduce the number of nodes? Estimated total dynamical RAM > 1441.34 GB you may try with 7-8 nodes according to this estimate. HTH Giuseppe Quoting Antonio Cammarata via users : I did some tests. For 1000 Si atoms, I use 2010 bands because I need to get the band gap value; moreover, being a cluster, the surface states of the truncated bonds might close the gap, especially at the first steps of the geometry optimization, so it's better I use few empty bands. I managed to run the calculation by using 10 nodes and a max of 40 cores per node. My question now is: can you suggest me optimal command line options and/or input settings to speed up the calculation? And, if possible, also to reduce the number of nodes? The relevant parameters in the input file are the following: input_dft= 'pz' ecutwfc= 25 occupations= 'smearing' smearing= 'cold' degauss= 0.05 ! I know it's quite large, but necessary to stabilize the SCF at this preliminary stage (no geometry step done yet) nbnd= 2010 diagonalization= 'ppcg' mixing_mode= 'plain' mixing_beta= 0.4 The actual time spent per scf cycle is about 33 minutes. I use QE v. 7.3 compiled with openmpi and scalapack. I have access to the intel compilers too but I did some tests and the difference is just tens of seconds. I have only the Gamma point; please, here you have some info about the grid and the estimated RAM usage: Dense grid: 24616397 G-vectors FFT dimensions: ( 375, 375, 375) Dynamical RAM for wfc: 235.91 MB Dynamical RAM for wfc (w. buffer): 235.91 MB Dynamical RAM for str. fact: 0.94 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 2112.67 MB Dynamical RAM for qrad: 0.80 MB Dynamical RAM for rho,v,vnew: 6.04 MB Dynamical RAM for rhoin: 2.01 MB Dynamical RAM for rho*nmix: 15.03 MB Dynamical RAM for G-vectors: 3.99 MB Dynamical RAM for h,s,v(r/c): 0.46 MB Dynamical RAM for : 552.06 MB Dynamical RAM for wfcinit/wfcrot: 1305.21 MB Estimated static dynamical RAM per process > 2.31 GB Estimated max dynamical RAM per process > 3.60 GB Estimated total dynamical RAM > 1441.34 GB Thanks a lot in advance for your kind help. All the best Antonio On 10. 05. 24 12:01, Paolo Giannozzi wrote: On 5/10/24 08:58, Antonio Cammarata via users wrote: pw.x -nk 1 -nt 1 -nb 1 -nd 768 -inp qe.in > qe.out too many processors for linear-algebra parallelization. 1000 Si atoms = 2000 bands (assuming an insulator with no spin polarization). Use a few tens of processors at most "some processors have no G-vectors for symmetrization". which sounds strange to me: with the Gamma point symmetrization is not even needed Dense grid: 30754065 G-vectors FFT dimensions: ( 400, 400, 400) This is what a 256-atom Si supercell with 30 Ry cutoff yields: Dense grid: 825897 G-vectors FFT dimensions: ( 162, 162, 162) I guess you may reduce the size of your supercell Paolo Dynamical RAM for wfc: 153.50 MB Dynamical RAM for wfc (w. buffer): 153.50 MB Dynamical RAM for str. fact: 0.61 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 1374.66 MB Dynamical RAM for qrad: 0.87 MB Dynamical RAM for rho,v,vnew: 5.50 MB Dynamical RAM for rhoin: 1.83 MB Dynamical RAM for rho*nmix: 9.78 MB Dynamical RAM for G-vectors: 2.60 MB Dynamical RAM for h,s,v(r/c): 0.25 MB Dy
Re: [QE-users] Optimal pw command line for large systems and only Gamma point
I did some tests. For 1000 Si atoms, I use 2010 bands because I need to get the band gap value; moreover, being a cluster, the surface states of the truncated bonds might close the gap, especially at the first steps of the geometry optimization, so it's better I use few empty bands. I managed to run the calculation by using 10 nodes and a max of 40 cores per node. My question now is: can you suggest me optimal command line options and/or input settings to speed up the calculation? And, if possible, also to reduce the number of nodes? The relevant parameters in the input file are the following: input_dft= 'pz' ecutwfc= 25 occupations= 'smearing' smearing= 'cold' degauss= 0.05 ! I know it's quite large, but necessary to stabilize the SCF at this preliminary stage (no geometry step done yet) nbnd= 2010 diagonalization= 'ppcg' mixing_mode= 'plain' mixing_beta= 0.4 The actual time spent per scf cycle is about 33 minutes. I use QE v. 7.3 compiled with openmpi and scalapack. I have access to the intel compilers too but I did some tests and the difference is just tens of seconds. I have only the Gamma point; please, here you have some info about the grid and the estimated RAM usage: Dense grid: 24616397 G-vectors FFT dimensions: ( 375, 375, 375) Dynamical RAM for wfc: 235.91 MB Dynamical RAM for wfc (w. buffer): 235.91 MB Dynamical RAM for str. fact: 0.94 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 2112.67 MB Dynamical RAM for qrad: 0.80 MB Dynamical RAM for rho,v,vnew: 6.04 MB Dynamical RAM for rhoin: 2.01 MB Dynamical RAM for rho*nmix: 15.03 MB Dynamical RAM for G-vectors: 3.99 MB Dynamical RAM for h,s,v(r/c): 0.46 MB Dynamical RAM for : 552.06 MB Dynamical RAM for wfcinit/wfcrot: 1305.21 MB Estimated static dynamical RAM per process > 2.31 GB Estimated max dynamical RAM per process > 3.60 GB Estimated total dynamical RAM > 1441.34 GB Thanks a lot in advance for your kind help. All the best Antonio On 10. 05. 24 12:01, Paolo Giannozzi wrote: On 5/10/24 08:58, Antonio Cammarata via users wrote: pw.x -nk 1 -nt 1 -nb 1 -nd 768 -inp qe.in > qe.out too many processors for linear-algebra parallelization. 1000 Si atoms = 2000 bands (assuming an insulator with no spin polarization). Use a few tens of processors at most "some processors have no G-vectors for symmetrization". which sounds strange to me: with the Gamma point symmetrization is not even needed Dense grid: 30754065 G-vectors FFT dimensions: ( 400, 400, 400) This is what a 256-atom Si supercell with 30 Ry cutoff yields: Dense grid: 825897 G-vectors FFT dimensions: ( 162, 162, 162) I guess you may reduce the size of your supercell Paolo Dynamical RAM for wfc: 153.50 MB Dynamical RAM for wfc (w. buffer): 153.50 MB Dynamical RAM for str. fact: 0.61 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 1374.66 MB Dynamical RAM for qrad: 0.87 MB Dynamical RAM for rho,v,vnew: 5.50 MB Dynamical RAM for rhoin: 1.83 MB Dynamical RAM for rho*nmix: 9.78 MB Dynamical RAM for G-vectors: 2.60 MB Dynamical RAM for h,s,v(r/c): 0.25 MB Dynamical RAM for : 552.06 MB Dynamical RAM for wfcinit/wfcrot: 977.20 MB Estimated static dynamical RAM per process > 1.51 GB Estimated max dynamical RAM per process > 2.47 GB Estimated total dynamical RAM > 1900.41 GB I managed to run the simulation with 512 atoms, cg diagonalization and 3 nodes on the same machine with command line pw.x -nk 1 -nt 1 -nd 484 -inp qe.in > qe.out Please, do you have any suggestion on how to set optimal parallelization parameters to avoid the memory issue and run the calculation? I am also planning to run simulations on nanoclusters with more than 1000 atoms. Thanks a lot in advance for your kind help. Antonio -- ___ Antonio Cammarata, PhD in Physics Associate Professor in Applied Physics Advanced Materials Group Department of Control Engineering - KN:G-204 Faculty of Electrical Engineering Czech Technical University in Prague Karlovo Náměstí, 13 121 35, Prague 2, Czech Republic Phone: +420 224 35 5711 Fax: +420 224 91 8646 ORCID: orcid.org/-0002-5691-0682 WoS ResearcherID: A-4883-2014 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns ab
Re: [QE-users] Supercell relaxation
Thank you for your answer. When I put the atomic position in angstrom, I got a crash report that is attached here. On Mon, May 13, 2024 at 4:38 PM Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > Dear Vishva, > > before running any calculation it is a good practice to visualize your > input structure, because many times convergence issues derive > from errors in the input geometry. > > If you do so with yours, you see atoms at extremely small distances from > each other, which prevents pw.x from reasonably converging > in an acceptable number of steps. > > The second step is to understand why the structure is wrong. In your case > my guess is that you tell pw.x that you're providing positions in alat > units, > whereas those units are Angstrom. > > The number of atoms depends on what you want to do. If you what to use a > simple cubic unit cell (as in your input file) and the bcc unit cell is > composed by N atoms, > then the 1x1x1 CONVENTIONAL unit cell will contain 2N atoms. If, on top of > that, you want also build a 2x2x2 unit cell, than that number has to be > multiplied by 2x2x2. > > Giovanmi > -- > > 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: https://sites.google.com/view/giovanni-cantele/home > > > Il giorno lun 13 mag 2024 alle ore 12:08 VISHVA JEET ANAND via users < > users@lists.quantum-espresso.org> ha scritto: > >> Dear Users >> I try to run Fe (bcc) structure 2x2x2 supercell for relaxation >> calculation but scf does not converge in 1000 iterations. Secondally how >> many no. of atoms in Fe (bcc) structure. Here I attached my input file. >> >> -- >> With Regards >> Vishva Jeet Anand >> Research Scholar >> Department of Chemistry >> >> ___ >> The Quantum ESPRESSO community stands by the Ukrainian >> people and expresses its concerns about the devastating >> effects that the Russian military offensive has on their >> country and on the free and peaceful scientific, cultural, >> and economic cooperation amongst peoples >> ___ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > -- With Regards Vishva Jeet Anand Research Scholar Department of Chemistry CRASH Description: Binary data fe_relax.out Description: chemical/gulp ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Supercell relaxation
Dear Vishva, before running any calculation it is a good practice to visualize your input structure, because many times convergence issues derive from errors in the input geometry. If you do so with yours, you see atoms at extremely small distances from each other, which prevents pw.x from reasonably converging in an acceptable number of steps. The second step is to understand why the structure is wrong. In your case my guess is that you tell pw.x that you're providing positions in alat units, whereas those units are Angstrom. The number of atoms depends on what you want to do. If you what to use a simple cubic unit cell (as in your input file) and the bcc unit cell is composed by N atoms, then the 1x1x1 CONVENTIONAL unit cell will contain 2N atoms. If, on top of that, you want also build a 2x2x2 unit cell, than that number has to be multiplied by 2x2x2. Giovanmi -- 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: https://sites.google.com/view/giovanni-cantele/home Il giorno lun 13 mag 2024 alle ore 12:08 VISHVA JEET ANAND via users < users@lists.quantum-espresso.org> ha scritto: > Dear Users > I try to run Fe (bcc) structure 2x2x2 supercell for relaxation > calculation but scf does not converge in 1000 iterations. Secondally how > many no. of atoms in Fe (bcc) structure. Here I attached my input file. > > -- > With Regards > Vishva Jeet Anand > Research Scholar > Department of Chemistry > > ___ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Supercell relaxation
Dear Users I try to run Fe (bcc) structure 2x2x2 supercell for relaxation calculation but scf does not converge in 1000 iterations. Secondally how many no. of atoms in Fe (bcc) structure. Here I attached my input file. -- With Regards Vishva Jeet Anand Research Scholar Department of Chemistry fe_relax.in Description: Binary data ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] [SPAM] QE Born effective charges and Dielectric Constant
Dear professors and experts: When i use pw.x and ph.x to calculate the Born effective charges and Dielectric Constant of some materials.there are some problems, it can't output Born effective charges and Dielectric Constant in the ph.out. the output in the ph.out file like this: Alpha used in Ewald sum = 2.8000 PHONON : 1h34m CPU 1h35m WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) =-1.0412E-02-4.0390E-28 iter # 1 total cpu time : 5943.6 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.812E-08 Pert. # 1: Fermi energy shift (Ry) =-2.3676E-02 1.0097E-28 iter # 2 total cpu time : 6205.5 secs av.it.: 18.7 thresh= 2.795E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-07 Pert. # 1: Fermi energy shift (Ry) =-3.2299E-02-5.0487E-29 iter # 3 total cpu time : 6458.7 secs av.it.: 17.8 thresh= 3.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.469E-07 Pert. # 1: Fermi energy shift (Ry) = 6.3630E-03-5.0487E-29 iter # 4 total cpu time : 6657.1 secs av.it.: 13.0 thresh= 9.203E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-08 Pert. # 1: Fermi energy shift (Ry) = 1.4925E-02-1.2622E-29 It should have output of Born effective charges and Dielectric Constant after "PHONON : 1h34m CPU 1h35m WALL" and before "Representation # 1 mode # 1". But there is no output here. My input file is as follows. pw.in: &CONTROL calculation='scf' restart_mode='from_scratch' tprnfor=.true. tstress=.true. prefix ='*' pseudo_dir = '*/qe/qe6.8/pseudo' outdir='./tmp' / &SYSTEM ibrav= 0, nat= 53, ntyp= 2, occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-4, ecutwfc = 125, ecutrho = 900, / &ELECTRONS conv_thr = 1.0d-12 diago_david_ndim=4 / ATOMIC_SPECIES *** ph.in: &inputph tr2_ph=1.0d-14, prefix ='**', !epsil=.false., ldisp=.true., nq1=2, nq2=2, nq3=2, amass(1)=*, amass(2)=*, outdir='./tmp', fildyn='*', !start_q=num !last_q=num recover=.true., / !0.0 0.0 0.0 Thank you! Dr Haoran Sun XinJiang Universiry Urumqi ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
