[QE-users] non-convergency of DFPT+U calculation
Merlin Meheut
merlin.meheut at gmail.com
Sat Mar 14 19:41:09 CET 2020
Dear Iurii,
To answer your concern: "Concerning the calculation of U from DFPT: "Some
work, some do not converge, some diverge." - this does not tell me much, I
need to see all input and output files to make suggestions."
Attached is an example of a diverging calculation.
Thanks again for your suggestions, I am exploring their consequences at the
very moment.
Greetings,
Merlin
Le mer. 4 mars 2020 à 17:58, Timrov Iurii <iurii.timrov at epfl.ch> a écrit :
> Dear Merlin,
>
>
> Concerning phonons from DFPT+U: please make sure that you have an
> insulator (check the HOMO and LUMO energies in the output of the second SCF
> run, check bands and DOS). From my experience with DFPT+U for metals, when
> you use finite U it diverges often (only for small U of 1-2 eV it was
> converging e.g. in bulk Ni) - even if I perform a frozen-phonon
> calculations with supercells for metals with finite U there are convergence
> issues, which suggests that it is a physical problem. This has to be
> investigated more.
>
> FeO is a complex system, it is metallic even when you apply U in a
> "standard" way (to open a gap one should use starting_ns_eigenvalue,
> please check tutorials on this topic). So since FeO is metallic, and for
> metals DFPT+U is diverging in many cases (as said above), I do not know
> what is the solution. If you open a gap in FeO, I presume phonons should be
> OK with finite U.
>
> In general: always make sure that you indeed have an insulator (check the
> band structure and DOS).
>
>
> Concerning the calculation of U from DFPT: "Some work, some do not
> converge, some diverge." - this does not tell me much, I need to see all
> input and output files to make suggestions.
>
>
> 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
> Merlin Meheut <merlin.meheut at gmail.com>
> *Sent:* Wednesday, March 4, 2020 5:32:47 PM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] non-convergency of DFPT+U calculation
>
> Dear Iurii,
>
> I learned a lot with your guidance, thank you so much! Unfortunately, I am
> afraid that none of your propositions (use SSSP pseudopotentials, change
> density cutoff) did solve the matter (1). To further explore this question,
> I also did DFPT+U phonon calculation on FeO (2), with an input almost
> identical to your example02 on NiO, and there was a divergence for the
> second representation, very similar to what I have for Fe2SiO4. At last
> (3), I tried to compute the +U value based on your example02 as well. For
> fayalite, I succeeded to compute U for 1x1x1 q-point grid, but 2x1x2 and
> 2x2x2 grids failed. For FeO, the situation is more complex, depending on
> the k-point grid and on the q-point grid, sometimes it works, sometimes it
> does not converge, sometimes it crashes. But generally for large grids it
> is not possible to reach the end of the calculation. Below are more
> detailed descriptions of these problems:
>
> The procedures were tested for pseudopotentials
> O.pz-n-rrkjus_psl.0.1.UPF + Fe.pz-spn-rrkjus_psl.0.2.1.UPF +
> Si.pz-n-rrkjus_psl.0.1.UPF
> Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF + Si.pbesol-n-rrkjus_psl.1.0.0.UPF +
> O.pbesol-n-kjpaw_psl.0.1.UPF
> and the formerly described pseudopotentials
>
> (1) For DFPT+U phonon calculations on Fayalite, I followed your suggestion
> to adopt the approach described in example 02, with a first scf calculation
> in the metallic state:
> &system
> (...)
> nspin=2,
> occupations='smearing',
> degauss=0.001,
> smearing= 'gauss',
> starting_magnetization(1)=0.5,
> starting_magnetization(2)=-0.5,
> lda_plus_u = .true.,
> lda_plus_u_kind = 0,
> U_projection_type = 'ortho-atomic',
> Hubbard_U(1)=2.5,
> Hubbard_U(2)=2.5,
> /&end
>
> &electrons
> electron_maxstep = 200,
> conv_thr = 1.d-10,
> mixing_beta = 0.4,
> /&end
> (...)
> K_POINTS {automatic}
> 2 2 2 1 1 1
>
> and a second calculation as insulating material:
> &system
> ibrav =8,
> celldm(1)=9.107535,
> celldm(2)=2.17425,
> celldm(3)=1.263056,
> nat =28,
> ntyp = 4,
> ecutwfc =80.0,
> ecutrho = 320.0,
> nbnd=${nstates},
> nspin=2,
> occupations='fixed',
> tot_magnetization= 0,
> lda_plus_u = .true.,
> lda_plus_u_kind = 0,
> U_projection_type = 'atomic',
> Hubbard_U(1)=2.5,
> Hubbard_U(2)=2.5,
> /&end
> &electrons
> electron_maxstep = 200,
> conv_thr = 1.d-15,
> mixing_mode = 'plain',
> mixing_beta = 0.4,
> startingpot = 'file',
> startingwfc = 'file',
> /&end
>
> followed by the phonon calculation:
> Liz m1
> &inputph
> alpha_mix(1) = 0.3,
> tr2_ph = 1.0D-17,
> prefix='FAYA2',
> fildyn='mat.$PREFIX',
> lraman=.false.,
> epsil =.false.,
> trans =.true.,
> zue = .false.,
> zeu= .false.,
> start_irr=23,
> last_irr=23,
> niter_ph=20,
> outdir ='./',
> /&end
> 0.0 0.0 0.0
>
> The procedure was tested for pseudopotentials
> O.pz-n-rrkjus_psl.0.1.UPF + Fe.pz-spn-rrkjus_psl.0.2.1.UPF +
> Si.pz-n-rrkjus_psl.0.1.UPF
> Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF + Si.pbesol-n-rrkjus_psl.1.0.0.UPF +
> O.pbesol-n-kjpaw_psl.0.1.UPF
> and the formerly described
>
> I also changed cutoffs as you suggested. There is no difference that I can
> see in the result.
>
> (2) For DFPT+U phonon calculations on FeO, I adopted the same approach,
> with two scf calculations very similar to the one shown in HP example02,
> except for U_projection_type = 'atomic', instead of 'ortho-atomic' for the
> second scf . The following phonon input looks like this:
>
> Liz m1
> &inputph
> alpha_mix(1) = 0.3,
> tr2_ph = 1.0D-15,
> (...)
> lraman=.false.,
> epsil =.false.,
> trans =.true.,
> zue = .false.,
> zeu= .false.,
> start_irr=2,
> last_irr=2,
> niter_ph=20,
> /&end
> 0.0 0.0 0.0
> Here also, we obtain a very clear divergence, whatever the Fe and O
> pseudopotentials considered above.
>
> (3) Then I tried to compute the value of the +U parameter, based on your
> HP example02. I did it for fayalite and for FeO (in which case the input is
> essentially the same than example02, except for the pseudopotentials).
> Following your article (Timrov et al 2018, PRB 98, 085127), I tried
> different values for the k-point and q-point grids . Some work, some do not
> converge, some diverge. For fayalite, it was only possible to converge for
> 1x1x1 q-point grid. For FeO as well, large grids tend to be just impossible
> to complete, as some particular q-points do not converge. Once again,
> whatever the pseudo or the cutoff. However, these are not exactly the same
> configurations that fail depending on the pseudopotentials.
>
> If you have any hints that may permit to progress on those issues that
> would be awesome!
>
> Best regards,
>
> Merlin
>
> --
> Merlin Méheut
> adresse labo:
> GET - OMP - Université Paul Sabatier
> 14 avenue Edouard Belin
> 31400 Toulouse
> FRANCE
> tel: (+33) 5 61 33 26 17
> http://www3.obs-mip.fr/get/profils/Meheut_Merlin
>
>
> Le jeu. 20 févr. 2020 à 10:05, Timrov Iurii <iurii.timrov at epfl.ch> a
> écrit :
>
>> Dear Merlin,
>>
>>
>> By the way, since you are using DFPT+U to compute phonons including the
>> Hubbard U correction, I would like to let you (and others) know that the
>> paper describing DFPT+U has been just published in Physical Review B:
>>
>> A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. de Gironcoli, and M.
>> Cococcioni, "Hubbard-corrected density functional perturbation theory
>> with ultrasoft pseudopotentials", Phys. Rev. B 101, 064305 (2020). Best
>> regards,
>>
>> 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
>> Timrov Iurii <iurii.timrov at epfl.ch>
>> *Sent:* Wednesday, February 19, 2020 10:05:01 AM
>> *To:* Quantum ESPRESSO users Forum
>> *Subject:* Re: [QE-users] non-convergency of DFPT+U calculation
>>
>>
>> Dear Merlin,
>>
>>
>> Total magnetization must be zero for an antiferromagnetic insulator.
>> Hence, some deviation from zero that you obtain is probably a numerical
>> noise (I would check the convergence of the results: reduce conv_thr,
>> increase the size of the k mesh, etc., and relax well the structure).
>>
>>
>> > If I wanted to be closer to the smearing calculation, I would have to
>> consider nocolin=.true., is that right?
>>
>>
>> DFPT+U with noncolin=.true. is not implemented.
>>
>>
>> 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
>> Merlin Meheut <merlin.meheut at gmail.com>
>> *Sent:* Wednesday, February 19, 2020 12:38:08 AM
>> *To:* Quantum ESPRESSO users Forum
>> *Subject:* Re: [QE-users] non-convergency of DFPT+U calculation
>>
>> Dear Iurii,
>>
>> Thank you again for your help! So far, the Example02 seems quite clear to
>> me, although it will take me some time to apply it to my system and check
>> that everything is working. One quick question, though: in my case, the
>> "total magnetization" obtained from the first calculation (with smearing)
>> is non-zero and non-integer: "total magnetization = -0.63 Bohr
>> mag/cell" (which makes sense since I have two different sites). As I
>> understand it, for the second calculation, the variable tot_magnetization
>> should be integer, so I can only take it equal to 0 or 1 here (I tried with
>> 0, I don't know which is better). If I wanted to be closer to the smearing
>> calculation, I would have to consider nocolin=.true., is that right?
>>
>> Greetings,
>>
>> Merlin
>>
>> Le mar. 18 févr. 2020 à 17:32, Timrov Iurii <iurii.timrov at epfl.ch> a
>> écrit :
>>
>>> Dear Merlin,
>>>
>>>
>>> > Does that mean that magnetic insulators cannot be treated by Quantum
>>> Espresso?
>>>
>>>
>>> It is possible to model magnetic insulators in Quantum ESPRESSO. I am
>>> using the procedure described in q-e-qe-6.5/HP/examples/example02/README.
>>> If the description in README file is not clear enough, please let me know.
>>>
>>>
>>> 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
>>> Merlin Meheut <merlin.meheut at gmail.com>
>>> *Sent:* Tuesday, February 18, 2020 5:21:46 PM
>>> *To:* Quantum ESPRESSO users Forum
>>> *Subject:* Re: [QE-users] non-convergency of DFPT+U calculation
>>>
>>> Hi Iurii,
>>>
>>> First thank you very much for this remark, I did not know that one could
>>> not use tot_magnetization and starting_magnetization together. Indeed, this
>>> is reported in the Documentation INPUT_PW.def.
>>> At this point, however, I don't see how to make an input for an
>>> antiferromagnetic insulating material (which is the goal here). Because
>>> with this input, the state is non magnetic:
>>>
>>> &system
>>> ibrav =8, celldm(1)=9.107535, celldm(2)=2.17425,
>>> celldm(3)=1.263056,
>>> nat =28, ntyp = 4, ecutwfc =80.0, ecutrho = 320.0,
>>> nspin=2, tot_magnetization=0,
>>> lda_plus_u = .true., U_projection_type = 'atomic',
>>> Hubbard_U(1)=2.4, Hubbard_U(2)=2.6, ! valeurs Yu et al 2013
>>> =2.4/2.6
>>> /&end
>>>
>>> And if you use this input:
>>>
>>> &system
>>> ibrav =8, celldm(1)=9.107535, celldm(2)=2.17425,
>>> celldm(3)=1.263056,
>>> nat =28, ntyp = 4, ecutwfc =${a}.0, ecutrho = ${b}.0,
>>> nspin=2,
>>> starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5,
>>> lda_plus_u = .true., U_projection_type = 'atomic',
>>> Hubbard_U(1)=2.5, Hubbard_U(2)=2.5,
>>> /&end
>>>
>>> ,you have an error message:
>>>
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>> Error in routine iosys (1):
>>> fixed occupations and lsda need tot_magnetization
>>>
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>> So as you say, using starting_magnetization imposes using smearing. But
>>> if I am correct, smearing means that your material is metallic, and
>>> therefore you cannot compute dielectric quantities or effective charges
>>> with phonon. Actually, in the INPUT_PW.def file, the word
>>> "antiferromagnetic" is only present once, in the "starting_magnetization"
>>> definitions. Does that mean that magnetic insulators cannot be treated by
>>> Quantum Espresso?
>>>
>>> Would you have any hint as to how to extract myself from such a dead
>>> end?
>>>
>>> Thanks again for your help,
>>>
>>> Greetings,
>>>
>>> Merlin
>>>
>>> Le dim. 16 févr. 2020 à 23:11, Timrov Iurii <iurii.timrov at epfl.ch> a
>>> écrit :
>>>
>>>> Dear Merlin,
>>>>
>>>>
>>>> In your input for the PW calculation you have:
>>>>
>>>>
>>>> > tot_magnetization=0,
>>>> > starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5
>>>>
>>>>
>>>> tot_magnetization and starting_magnetization must not be used together
>>>> (please check the documentation). Moreover, starting_magnetization must be
>>>> used with occupations='smearing', but I do not see smearing in your input.
>>>> Is the ground state metallic or insulating?
>>>>
>>>>
>>>> How many representations do you have in total? And only #23 diverges?
>>>>
>>>>
>>>> Not sure this will help, but you may try to use dual = ecutrho/ecutwfc
>>>> = 12, with ecutwfc=80 Ry.
>>>>
>>>>
>>>> > Si 27.9769 Si.pz2.UPF
>>>> > O 15.9949 O.pz.UPF
>>>>
>>>>
>>>> I do not know what are these pseudos, and how good/bad are they. You
>>>> can try to check the SSSP library.
>>>>
>>>>
>>>> > Fe1 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF
>>>> > Fe2 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF
>>>>
>>>>
>>>> Also for these I would check the SSSP library.
>>>>
>>>>
>>>> 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
>>>> Merlin Meheut <merlin.meheut at gmail.com>
>>>> *Sent:* Sunday, February 16, 2020 9:22:57 PM
>>>> *To:* Quantum Espresso users Forum
>>>> *Subject:* [QE-users] non-convergency of DFPT+U calculation
>>>>
>>>> Dear PWSCF users,
>>>>
>>>> I am trying to realize a phonon calculation (at gamma) with +U on
>>>> fayalite (olivine structure Fe2SiO4) with anti-ferromagnetic configuration
>>>> , and whether the calculation goes fine without +U, I have one
>>>> representation (#23) that systematically fails to converge when I add a +U.
>>>> I tried several values for the +U (0.5, 2.5, 4), several functionals (PZ,
>>>> PBE), but the result is always the same. I have used QE versions 6.4 and
>>>> 6.4.1 on two different computing centers . Would you have any idea about
>>>> the reasons for such a failure? I am specifically worried by one output
>>>> message: "Atomic wfc used for the DFT+U projector are NOT orthogonalized",
>>>> but I don't know how to fix that.
>>>>
>>>> Here are examples of my scf and ph inputs, and the failing ph output:
>>>>
>>>> scf:
>>>> &control
>>>> calculation = 'scf',
>>>> (...)
>>>> tprnfor = .true.,
>>>> tstress = .true.,
>>>> /&end
>>>> &system
>>>> ibrav =0, celldm(1)=9.107535,
>>>> nat =28, ntyp = 4, ecutwfc =80.0, ecutrho = 320.0,
>>>> nspin=2, tot_magnetization=0,
>>>> starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5,
>>>> lda_plus_u = .true., U_projection_type = 'atomic',
>>>> Hubbard_U(1)=2.4, Hubbard_U(2)=2.6
>>>> /&end
>>>> &electrons
>>>> electron_maxstep = 150,
>>>> conv_thr = 1.d-11,
>>>> mixing_mode = 'plain',
>>>> startingwfc = 'atomic',
>>>> mixing_beta = 0.3,
>>>> /&end
>>>> ATOMIC_SPECIES
>>>> Fe1 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF
>>>> Fe2 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF
>>>> Si 27.9769 Si.pz2.UPF
>>>> O 15.9949 O.pz.UPF
>>>> (...)
>>>>
>>>> ph input:
>>>> &inputph
>>>> amass(1)=55.9349,
>>>> amass(2)=55.9349,
>>>> amass(3)=27.9769,
>>>> amass(4)=15.9949,
>>>> alpha_mix(1) = 0.5,
>>>> ! ldisp=.true., nq1=2, nq2=2, nq3=2,
>>>> tr2_ph = 1.0D-17,
>>>> prefix='FAYA2',
>>>> fildyn='mat.$PREFIX',
>>>> lraman=.false.,
>>>> epsil =.false.,
>>>> trans =.true.,
>>>> zue = .false.,
>>>> zeu= .false.,
>>>> start_irr=23,
>>>> last_irr=23,
>>>> outdir ='./',
>>>> /&end
>>>> 0.0 0.0 0.0
>>>>
>>>> ph output:
>>>> Representation # 23 mode # 23
>>>>
>>>> Self-consistent Calculation
>>>>
>>>> iter # 1 total cpu time : 58.7 secs av.it.: 8.5
>>>> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.045E-06
>>>>
>>>> iter # 2 total cpu time : 62.9 secs av.it.: 23.0
>>>> thresh= 1.022E-04 alpha_mix = 0.500 |ddv_scf|^2 = 2.668E-04
>>>>
>>>> iter # 3 total cpu time : 66.4 secs av.it.: 17.5
>>>> thresh= 1.633E-03 alpha_mix = 0.500 |ddv_scf|^2 = 3.033E-03
>>>>
>>>> iter # 4 total cpu time : 69.0 secs av.it.: 11.0
>>>> thresh= 5.508E-03 alpha_mix = 0.500 |ddv_scf|^2 = 5.602E-02
>>>>
>>>> iter # 5 total cpu time : 73.0 secs av.it.: 15.5
>>>> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.238E+00
>>>>
>>>> iter # 6 total cpu time : 76.7 secs av.it.: 19.5
>>>> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 2.841E+01
>>>>
>>>> iter # 7 total cpu time : 80.9 secs av.it.: 23.0
>>>> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 6.534E+02
>>>>
>>>> iter # 8 total cpu time : 85.3 secs av.it.: 24.5
>>>> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.446E+04
>>>>
>>>> iter # 9 total cpu time : 90.1 secs av.it.: 27.5
>>>> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 3.214E+05
>>>>
>>>> iter # 10 total cpu time : 95.5 secs av.it.: 30.0
>>>> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 7.200E+06
>>>>
>>>> (.....)
>>>>
>>>> Thank you in advance for your help! Feel free to ask for any further
>>>> calculation details.
>>>>
>>>> Regards,
>>>> --
>>>> Merlin Méheut
>>>> adresse labo:
>>>> GET - OMP - Université Paul Sabatier
>>>> 14 avenue Edouard Belin
>>>> 31400 Toulouse
>>>> FRANCE
>>>> tel: (+33) 5 61 33 26 17
>>>>
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (
>>>> www.max-centre.eu/quantum-espresso)
>>>> users mailing list users at lists.quantum-espresso.org
>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>>
>>>
>>> --
>>> Merlin Méheut
>>> adresse labo:
>>> GET - OMP - Université Paul Sabatier
>>> 14 avenue Edouard Belin
>>> 31400 Toulouse
>>> FRANCE
>>> tel: (+33) 5 61 33 26 17
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>>
>> --
>> Merlin Méheut
>> adresse labo:
>> GET - OMP - Université Paul Sabatier
>> 14 avenue Edouard Belin
>> 31400 Toulouse
>> FRANCE
>> tel: (+33) 5 61 33 26 17
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list 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)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Merlin Méheut
adresse labo:
GET - OMP - Université Paul Sabatier
14 avenue Edouard Belin
31400 Toulouse
FRANCE
tel: (+33) 5 61 33 26 17
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