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<p style="margin-top:0;margin-bottom:0">Dear Paolo and Katharina,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Thank you for the equations/insight! All my questions are answered now haha. It's just one thing teaching understanding the theory and problem-solving approach, and another thing to make this connection to the program
outputs so that you can use your results meaningfully and confidently. </p>
<p style="margin-top:0;margin-bottom:0">Anyways, this helped shed a lot of light on what the physical meaning behind each energy contribution is, and helped me understand some other things as well.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I thank you all for your time <span>❤ (:</span></p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">David, FSU Physics Dept and NHMFL</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 14.6667px;"></span></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of users-request@lists.quantum-espresso.org <users-request@lists.quantum-espresso.org><br>
<b>Sent:</b> Saturday, March 9, 2019 6:00 AM<br>
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<b>Subject:</b> users Digest, Vol 140, Issue 9</font>
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Today's Topics:<br>
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1. Re: users Digest, Vol 140, Issue 8<br>
(Mw. Dr. K. Doblhoff-Dier (k.doblhoff-dier))<br>
2. Re: General questions on pw.x's SCF output using pw2casino<br>
flag (Paolo Giannozzi)<br>
3. Re: turbo_lanczos error (Michal Krompiec)<br>
4. Re: turbo_lanczos error (Paolo Giannozzi)<br>
5. extracting wavefunctions (Wenfei Li)<br>
6. Re: extracting wavefunctions (dv009200@fh-muenster.de)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 8 Mar 2019 12:53:47 +0100 (CET)<br>
From: "Mw. Dr. K. Doblhoff-Dier (k.doblhoff-dier)"<br>
<k.doblhoff-dier@umail.leidenuniv.nl><br>
To: users@lists.quantum-espresso.org<br>
Subject: Re: [QE-users] users Digest, Vol 140, Issue 8<br>
Message-ID:<br>
<876992562.3222.1552046027671.JavaMail.open-xchange@webmail.leidenuniv.nl><br>
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Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Wai-Ga David Ho,<br>
<br>
Without having looked into the code, from what I recall:<br>
<br>
ad 1 and 2: I would be careful in calling the explicitly treated electrons<br>
"valence states", but yes, the energies should refer to the energies resulting<br>
from the explicitly treated electrons and the pseudo-cores in your system.<br>
<br>
ad 3.: Modern pseudo-potentials are non-local in nature. In a single determinant<br>
picture, this means that a different potentials applies for electrons having<br>
different l,m-quantum numbers (semi-local form) or different n-l-m orbitals<br>
(separable or fully non-local form). Usually, part of the potential, containing<br>
the long range part, (or the total potential of one of the channels) is defined<br>
as "local" and applies to all l,m-quantum numbers/orbitals. A "correction" is<br>
then still needed for the other channels, this is the "non-local" part of the<br>
interaction energy. There are lots of good introductions around, but for a quick<br>
view of the equations, you could, for example, have a look at the PhD thesis of<br>
Peter David Haynes: <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.tcm.phy.cam.ac.uk_-7Epdh1001_thesis_node19.html&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=HNV3k-I6Pa5ny4w_20X3QCyQdrGetmFi2YuQbFC2_uk&e=" id="LPlnk198989" class="OWAAutoLink" previewremoved="true">
https://urldefense.proofpoint.com/v2/url?u=https-3A__www.tcm.phy.cam.ac.uk_-7Epdh1001_thesis_node19.html&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=HNV3k-I6Pa5ny4w_20X3QCyQdrGetmFi2YuQbFC2_uk&e=</a><br>
<<a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.tcm.phy.cam.ac.uk_-7Epdh1001_thesis_node19.html&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=HNV3k-I6Pa5ny4w_20X3QCyQdrGetmFi2YuQbFC2_uk&e=" id="LPlnk272252" class="OWAAutoLink" previewremoved="true">https://urldefense.proofpoint.com/v2/url?u=https-3A__www.tcm.phy.cam.ac.uk_-7Epdh1001_thesis_node19.html&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=HNV3k-I6Pa5ny4w_20X3QCyQdrGetmFi2YuQbFC2_uk&e=</a>>
(see eqns. 3.75 an<br>
3.76).<br>
<br>
Hope that helps,<br>
<br>
Best regards,<br>
<br>
Katharina Doblhoff-Dier, Leiden University<br>
<br>
<br>
> Hello QE community,<br>
><br>
><br>
> Some time ago, I was attempting to use the -pw2casino flag to deconstruct the<br>
> total energy in terms of its physical contributions, such as its kinetic<br>
> energy term, etc (see<br>
> <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_users-40lists.quantum-2Despresso.org_msg35391.html&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=QV3AZdZBhvYaUF3GuNPUTFtwRq_Xx6XOn5YiF5YRysA&e=" id="LPlnk671863" class="OWAAutoLink" previewremoved="true">
https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_users-40lists.quantum-2Despresso.org_msg35391.html&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=QV3AZdZBhvYaUF3GuNPUTFtwRq_Xx6XOn5YiF5YRysA&e=</a><br>
> for my previous post).<br>
><br>
><br>
> I've succeeded when using ultrasoft pseudopotentials, but I now have some<br>
> further questions related to the output from the -pw2casino SCF option. I<br>
> attempted to find some answers online, but was unable to find documentation or<br>
> forum discussions, and I was also unable to figure out what was being<br>
> implemented in the pw2casino.f90 and pw2casino_write.f90 codes I found on<br>
> github...<br>
><br>
><br>
> Anyways, my questions mainly have to deal with the physical interpretations of<br>
> the deconstructed energy values.<br>
><br>
><br>
> When using the pw2casino flag, the contributions given to us are:<br>
><br>
> - Kinetic energy<br>
> - Local energy<br>
> - Non-Local energy<br>
> - Ewald energy<br>
> - xc contribution<br>
> - hartree energy<br>
><br>
><br>
> Now from my understanding of KS density functional theory, the total energy is<br>
> comprised of the following:<br>
><br>
> -Kinetic energy (itinerancy of electrons in their KS orbitals)<br>
><br>
> -Hartree energy (the classical Coulomb interaction between electrons)<br>
><br>
> -Ewald energy (the classical Coulomb interaction between nuclei)<br>
><br>
> -External energy (the classical Coulomb interaction between the electron<br>
> density and the nuclei)<br>
><br>
> -XC energy (everything else i.e. exchange, correlation, and a bit of kinetic<br>
> energy error from taking the KS ansatz)<br>
><br>
><br>
> Furthermore, from a DFT approach that uses PAW pseudopotentials, I know that<br>
> we have to map between all-electron and pseudo expectation values, so that we<br>
> make a distinction between pseudoenergies and the more physical all-electron<br>
> energies (see here for more information<br>
> <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__journals.aps.org_prb_abstract_10.1103_PhysRevB.50.17953&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=3rU3gEl3kkbph3H2fWafxdAkpYqMuD4l2SNGQ4ilG78&e=" id="LPlnk883442" class="OWAAutoLink" previewremoved="true">
https://urldefense.proofpoint.com/v2/url?u=https-3A__journals.aps.org_prb_abstract_10.1103_PhysRevB.50.17953&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=3rU3gEl3kkbph3H2fWafxdAkpYqMuD4l2SNGQ4ilG78&e=</a>).
Now the PAW<br>
> formalisms and approach are generalizable to other pseudopotential methods, so<br>
> I assume that we deal with the same kind of all-electron vs pseudo distinction<br>
> when using ultrasoft pseudopotentials.<br>
><br>
><br>
><br>
> Now that I've laid out the basic prerequisite knowledge I currently have, my<br>
> questions about the pw2casino energy deconstruction are as follows:<br>
><br>
> 1) The output of the total energy is understood to be the pseudoenergy (i.e.<br>
> the energy of the system in the pseudospace of ultrasoft potentials where the<br>
> hard nuclear potentials are being weakened by the core electrons). Am I<br>
> correct in assuming the deconstructed contributions are pseudoenergies well?<br>
> Because they sum up to the total pseudoenergy that is output.<br>
> 2) As a continuation off of 1), does this mean that the Kinetic Energy<br>
> produced using the pw2casino flag only sums over the valence states (since our<br>
> core electrons are approximately frozen out in this pseudopotential approach)?<br>
> 3) What are the physical meanings behind the "Local energy" and "Non-local<br>
> energy" values that are being output by pw2casino? If we compare my list of<br>
> contributions to the list produced by pw2casino, it seems as if these two<br>
> energy contributions are connected to the External energy i.e. the energy<br>
> between electron and nuclei. If this is correct, and in light of our<br>
> pseudopotential approach, does this mean that the "Local energy" corresponds<br>
> to that of the core electrons while the "Non-local" energy are for the valence<br>
> electrons?<br>
> 4) Question 3) was asked assuming that the output from pw2casino for the<br>
> kinetic, ewald, XC, and hartree contributions are in line with my<br>
> understanding of the energy contributions. Am I missing anything in this<br>
> respect, or do they all match up?<br>
><br>
> If anyone can answer any of my questions or offer any further insight into the<br>
> physical meaning behind these energy values or how they are calculated, it<br>
> would be very much appreciated.<br>
><br>
> And if this is helpful for anyone, I am using PWSCF v.5.0.2 and the following<br>
> pseudopotentials for MgO:<br>
> - Mg.pbe-spnl-rrkjus_psl.1.0.0.UPF<br>
> - O.pbe-nl-rrkjus_psl.1.0.0.UPF<br>
><br>
> Thank you,<br>
> Wai-Ga David Ho, Dept of Physics at Florida State University and NHMFL<br>
><br>
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------------------------------<br>
<br>
Message: 2<br>
Date: Fri, 8 Mar 2019 13:13:46 +0100<br>
From: Paolo Giannozzi <p.giannozzi@gmail.com><br>
To: Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
Subject: Re: [QE-users] General questions on pw.x's SCF output using<br>
pw2casino flag<br>
Message-ID:<br>
<CAPMgbCuMDJ7haXG=7t6X6c0fbTXjch7=zARyiqKeORXYBBVj7g@mail.gmail.com><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Thu, Mar 7, 2019 at 5:18 PM Wai-Ga Ho <wdh17@my.fsu.edu> wrote:<br>
<br>
- Kinetic energy<br>
><br>
\sum_k \sum_v <\psi_{k,v}|\hbar^2\nabla^2/2m|\psi_{k,v}><br>
(v runs over valence bands only)<br>
<br>
- Local energy<br>
><br>
><br>
\int V_{loc}(r)\rho(r) dr<br>
(V_loc(r)=local pseudopotential, \rho = valence charge)<br>
<br>
- Non-Local energy<br>
><br>
><br>
\sum_k \sum_v <\psi_{k,v}|V_{NL}|\psi_{k,v}><br>
(V_{NL} = nonlocal pseudopotential)<br>
<br>
The sum of these three terms should correspond to the "one-electron<br>
contribution" reprinted on output by PWscf<br>
<br>
- Ewald energy<br>
> - xc contribution<br>
> - hartree energy<br>
><br>
><br>
These three should be the same as in PWscf<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Fri, 8 Mar 2019 14:48:59 +0000<br>
From: Michal Krompiec <michal.krompiec@gmail.com><br>
To: Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
Subject: Re: [QE-users] turbo_lanczos error<br>
Message-ID:<br>
<CAOWoSSOUh2BaAOX7fgW0fZbbBKSoPAEYznXLFBFkVALjrM4kWA@mail.gmail.com><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Thanks Pietro,<br>
Indeed adding -i8 to FF_FLAGS and FOX_FLAGS in make.inc helped, but I had<br>
to comment line 352 in qmmm.f90 which was causing ifort to complain (I<br>
don't plan to use qmmm anyway):<br>
qmmm.f90(352): warning #6075: The data type of the actual argument does not<br>
match the definition. [NAT_MM]<br>
CALL ec_fill_radii( aradii, nat_mm, mass, types, ntypes, 1 )<br>
------------------------------------^<br>
qmmm.f90(352): error #6633: The type of the actual argument differs from<br>
the type of the dummy argument. [TYPES]<br>
CALL ec_fill_radii( aradii, nat_mm, mass, types, ntypes, 1 )<br>
--------------------------------------------------^<br>
qmmm.f90(352): warning #6075: The data type of the actual argument does not<br>
match the definition. [NTYPES]<br>
CALL ec_fill_radii( aradii, nat_mm, mass, types, ntypes, 1 )<br>
---------------------------------------------------------^<br>
compilation aborted for qmmm.f90 (code 1)<br>
<br>
However, subsequent run of the test suite failed, I get the following error<br>
for each test run:<br>
Attempting to use an MPI routine before initializing MPI<br>
*** error in Message Passing (mp) module ***<br>
*** error code: 8000<br>
<br>
What could be the cause? Just to double-check, I re-built from the same<br>
source (QE 6.4) without -i8 and the tests went OK.<br>
<br>
Thanks,<br>
Michal<br>
<br>
On Fri, 8 Mar 2019 at 10:14, Pietro Davide Delugas <pdelugas@sissa.it><br>
wrote:<br>
<br>
> hello Michal<br>
><br>
> in the make.inc you should add the -i8 flag also to FOX_FLAGS in order<br>
> that routines in FoX library are also compiled using long integers<br>
><br>
> after editing the make.inc file do a make clean before compiling.<br>
> Pietro<br>
><br>
> On 03/08/2019 10:55 AM, Michal Krompiec wrote:<br>
><br>
> Hello,<br>
> I'm trying to run a TDDpFT calculation on a large system, using HSE06<br>
> functional. Turbo_lanczos crashes with the following message:<br>
> Error in routine diropn (3):<br>
> wrong record length<br>
><br>
> I found a similar (?) problem discussed previously (<br>
> <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__pw-2Dforum.pwscf.narkive.com_6QjNE4Dw_wrong-2Drecord-2Dlength&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=q_zBn0BVaKgSSblAm-SUje8kTIlEBTlh2hztzEkGX6o&e=" id="LPlnk912659" class="OWAAutoLink" previewremoved="true">
https://urldefense.proofpoint.com/v2/url?u=https-3A__pw-2Dforum.pwscf.narkive.com_6QjNE4Dw_wrong-2Drecord-2Dlength&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=q_zBn0BVaKgSSblAm-SUje8kTIlEBTlh2hztzEkGX6o&e=</a>
) but the<br>
> solution posted there (compilation with the -i8 flag to prevent integer<br>
> overflow) doesn't work for me - build fails with the following error:<br>
> fox_init_module.f90(22): error #6285: There is no matching specific<br>
> subroutine for this generic subroutine call. [SETUP_IO]<br>
> CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2),<br>
> EOF_CODE = errcodes(3))<br>
> -----------^<br>
> compilation aborted for fox_init_module.f90 (code 1)<br>
><br>
> I would be very grateful for any advice.<br>
> Thanks,<br>
> Michal Krompiec<br>
><br>
><br>
> Adjunct Professor<br>
><br>
> School of Chemistry, University of Southampton<br>
><br>
> Highfield, Southampton SO17 1BJ, UK<br>
><br>
> and<br>
><br>
> Head of Computational Modelling | Performance Materials | Early Research<br>
> and Business Development<br>
><br>
> Merck<br>
><br>
><br>
><br>
> _______________________________________________<br>
> users mailing listusers@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users<br>
><br>
><br>
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<br>
Message: 4<br>
Date: Fri, 8 Mar 2019 17:46:49 +0100<br>
From: Paolo Giannozzi <p.giannozzi@gmail.com><br>
To: Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
Subject: Re: [QE-users] turbo_lanczos error<br>
Message-ID:<br>
<CAPMgbCtoJ-pJpPruTY+7QWuQF1bZTHzXugs2zBar7Y8CaQksYQ@mail.gmail.com><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Fri, Mar 8, 2019 at 3:49 PM Michal Krompiec <michal.krompiec@gmail.com><br>
wrote:<br>
<br>
Attempting to use an MPI routine before initializing MPI<br>
> *** error in Message Passing (mp) module ***<br>
> *** error code: 8000<br>
><br>
> What could be the cause?<br>
><br>
<br>
hard to say. May I suggest that you promote to double precision only a few<br>
relevant variables instead of all integer variables? these are: unf_recl,<br>
recl in Modules/io_files,f90, subroutine diropn; and the various "nword*"<br>
variables. First of all, print unf_recl and recl in diropn just before the<br>
error message, in order to locate exactly where the problem arises<br>
<br>
Paolo<br>
<br>
<br>
> Thanks,<br>
> Michal<br>
><br>
> On Fri, 8 Mar 2019 at 10:14, Pietro Davide Delugas <pdelugas@sissa.it><br>
> wrote:<br>
><br>
>> hello Michal<br>
>><br>
>> in the make.inc you should add the -i8 flag also to FOX_FLAGS in order<br>
>> that routines in FoX library are also compiled using long integers<br>
>><br>
>> after editing the make.inc file do a make clean before compiling.<br>
>> Pietro<br>
>><br>
>> On 03/08/2019 10:55 AM, Michal Krompiec wrote:<br>
>><br>
>> Hello,<br>
>> I'm trying to run a TDDpFT calculation on a large system, using HSE06<br>
>> functional. Turbo_lanczos crashes with the following message:<br>
>> Error in routine diropn (3):<br>
>> wrong record length<br>
>><br>
>> I found a similar (?) problem discussed previously (<br>
>> <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__pw-2Dforum.pwscf.narkive.com_6QjNE4Dw_wrong-2Drecord-2Dlength&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=q_zBn0BVaKgSSblAm-SUje8kTIlEBTlh2hztzEkGX6o&e=" id="LPlnk304545" class="OWAAutoLink" previewremoved="true">
https://urldefense.proofpoint.com/v2/url?u=https-3A__pw-2Dforum.pwscf.narkive.com_6QjNE4Dw_wrong-2Drecord-2Dlength&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=9LMiMknXz94xEFb5pHEGi2iJ61xoiCrrYme9su-wI8g&s=q_zBn0BVaKgSSblAm-SUje8kTIlEBTlh2hztzEkGX6o&e=</a>
) but<br>
>> the solution posted there (compilation with the -i8 flag to prevent integer<br>
>> overflow) doesn't work for me - build fails with the following error:<br>
>> fox_init_module.f90(22): error #6285: There is no matching specific<br>
>> subroutine for this generic subroutine call. [SETUP_IO]<br>
>> CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2),<br>
>> EOF_CODE = errcodes(3))<br>
>> -----------^<br>
>> compilation aborted for fox_init_module.f90 (code 1)<br>
>><br>
>> I would be very grateful for any advice.<br>
>> Thanks,<br>
>> Michal Krompiec<br>
>><br>
>><br>
>> Adjunct Professor<br>
>><br>
>> School of Chemistry, University of Southampton<br>
>><br>
>> Highfield, Southampton SO17 1BJ, UK<br>
>><br>
>> and<br>
>><br>
>> Head of Computational Modelling | Performance Materials | Early Research<br>
>> and Business Development<br>
>><br>
>> Merck<br>
>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> users mailing listusers@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users<br>
>><br>
>><br>
>> _______________________________________________<br>
>> users mailing list<br>
>> users@lists.quantum-espresso.org<br>
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><br>
> _______________________________________________<br>
> users mailing list<br>
> users@lists.quantum-espresso.org<br>
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<br>
<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<br>
Message: 5<br>
Date: Fri, 8 Mar 2019 16:52:24 -0800<br>
From: Wenfei Li <liwenfei94@gmail.com><br>
To: users@lists.quantum-espresso.org<br>
Subject: [QE-users] extracting wavefunctions<br>
Message-ID:<br>
<CA+EXCtv_PGVRZLZLntZyJwCNP_GyZdWpBLr02bbUe9q5JuSF9A@mail.gmail.com><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi,<br>
<br>
I'm wondering if there's a way to extract all the orbital wavefunctions at<br>
once? I've been using pp.x to extract them one by one, but it takes a very<br>
long time for large systems.<br>
Is there any other applications that can be used to extract orbitals?<br>
Thanks for your time!<br>
<br>
Best,<br>
Wenfei<br>
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<br>
Message: 6<br>
Date: Sat, 9 Mar 2019 09:45:46 +0100<br>
From: dv009200@fh-muenster.de<br>
To: "Quantum Espresso users Forum" <users@lists.quantum-espresso.org><br>
Subject: Re: [QE-users] extracting wavefunctions<br>
Message-ID:<br>
<d773fb86833534e164a3881bf67f54a9.squirrel@webmail.fh-muenster.de><br>
Content-Type: text/plain;charset=iso-8859-1<br>
<br>
pp.x has the option to plot a range of wavefunctions you just have to<br>
specify kband(1)=min and kband(2)=max.<br>
Have a look at the pp.x input description:<br>
<br>
"kband(i), i=1,2<br>
<br>
Band(s) to be plotted. To plot a single band ibnd, specify kband=ibnd or<br>
kband(1)=ibnd To plot a range of bands [imin, imax], specify kband(1)=imin<br>
and kband(2)=imax"<br>
<br>
Regards<br>
<br>
Dominik<br>
<br>
M.Sc. Dominik Voigt PhD Student<br>
M?nster University of Applied Sciences<br>
Email: dv009200@fh-muenster.de<br>
<br>
<br>
<br>
> Hi,<br>
><br>
> I'm wondering if there's a way to extract all the orbital wavefunctions at<br>
> once? I've been using pp.x to extract them one by one, but it takes a very<br>
> long time for large systems.<br>
> Is there any other applications that can be used to extract orbitals?<br>
> Thanks for your time!<br>
><br>
> Best,<br>
> Wenfei<br>
> _______________________________________________<br>
> users mailing list<br>
> users@lists.quantum-espresso.org<br>
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