Nice catch, I implemented the patch and recompiled. Still no luck: the same error persists. Strangely, the example calculations that you mentioned do not fail: both run well as expected...
The only true difference between the examples and my calculation (besides type and number of elements) is the K_POINTS offset in the 'scf' calculation of PP/examples/projected_bands_example K_POINTS AUTOMATIC 4 4 4 1 1 1 Though I doubt that'd make a difference. I wonder if I'm running into some unspoken convergence issue given the (large) size of my system. On Mon, Jul 14, 2025 at 12:11 PM Paolo Giannozzi <[email protected]> wrote: > Oh well. An input variable was not broadcast. Try this patch (with patch > -p1): diff --git a/PP/src/projwfc. f90 b/PP/src/projwfc. f90 index > 9210fc3a5. . 88e2f7cef 100644 --- a/PP/src/projwfc. f90 +++ > b/PP/src/projwfc. f90 @@ -125,6 +125,7 @@ PROGRAM > ZjQcmQRYFpfptBannerStart > This Message Is From an External Sender > This message came from outside your organization. > > ZjQcmQRYFpfptBannerEnd > > Oh well. An input variable was not broadcast. Try this patch (with patch > -p1): > > diff --git a/PP/src/projwfc.f90 b/PP/src/projwfc.f90 > index 9210fc3a5..88e2f7cef 100644 > --- a/PP/src/projwfc.f90 > +++ b/PP/src/projwfc.f90 > @@ -125,6 +125,7 @@ PROGRAM do_projwfc > CALL mp_bcast( lbinary_data, ionode_id, intra_image_comm ) > CALL mp_bcast( lgww, ionode_id, intra_image_comm ) > CALL mp_bcast( pawproj, ionode_id, intra_image_comm ) > + CALL mp_bcast( kresolveddos, ionode_id, intra_image_comm ) > CALL mp_bcast( tdosinboxes, ionode_id, intra_image_comm ) > CALL mp_bcast( n_proj_boxes, ionode_id, intra_image_comm ) > CALL mp_bcast( irmin, ionode_id, intra_image_comm ) > > > On 7/14/25 14:00, Paolo Giannozzi wrote: > > If it fits into a single GPU, run it with a single MPI process. In > > parallel it is sometimes hard to figure out what fails how and why > > > > PG > > > > On 7/14/25 13:53, André Luiz Koch Liston wrote: > >> > >> Non ricevi spesso messaggi di posta elettronica da > >> [email protected]. Scopri perché è importante > >> <https://urldefense.proofpoint.com/v2/url?u=https-3A__aka.ms_&d=DwIDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=B2j0VTEzaOo2wpc-HCnLHegQ5TAay22KvEw38VjHissPoQB6f_n8rpkjDPoj6dQI&s=yUWULp7A6Nr1TsdE663nK-lSCKCnv_2gPcax76QnD-Q&e= > >> LearnAboutSenderIdentification> > >> > >> > >> Thanks, Stefano. Yes, the results are reproducible and consistent. > >> Strangely, everything runs as expected when kresolveddos is set to > >> false in {prefix}.projwfc.in > >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__projwfc.in&d=DwIDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=B2j0VTEzaOo2wpc-HCnLHegQ5TAay22KvEw38VjHissPoQB6f_n8rpkjDPoj6dQI&s=IUYrhd3zjc2BflZRwOflBa-QNxsgkZZe8nSnjHUNTo4&e=>. > >> (Though that'd also > >> defeat the very purpose of doing these calculations). > >> &PROJWFC > >> kresolveddos = .false. > >> ... > >> / > >> > >> I should also note that there's no difference whether the calculation > >> preceding the "projwfc.x" step is a 'bands' or 'nscf' calculation. > >> I've even recompiled QE-7.2 (as per Vahid's suggestion, just in case) > >> but the same error persists. I'm starting to run out of ideas. > >> > >> On Mon, Jul 14, 2025 at 4:04 AM Stefano de Gironcoli > >> <[email protected] <mailto:[email protected]>> wrote: > >> > >> __ > >> Thanks for your reply, I was asking because if things are working > >> properly one would expect the sum of |psi|^2 should be less, but > >> quite close, to the number of atomic wfs. and the sum of the pdos > >> for each atomic wfc projection should sum to > >> ZjQcmQRYFpfptBannerStart > >> __ > >> This Message Is From an External Sender > >> This message came from outside your organization. > >> __ > >> ZjQcmQRYFpfptBannerEnd > >> > >> Thanks for your reply, > >> > >> I was asking because if things are working properly one would expect > >> the sum of |psi|^2 should be less, but quite close, to the number of > >> atomic wfs. > >> > >> and the sum of the pdos for each atomic wfc projection should sum to > >> (at most) 1 > >> > >> It seams that you are missing a lot of wfc weight (as you said in > >> your original message). Something wrong in the generation of the > >> atomic projectors maybe ... > >> > >> Are your results reproducible ? > >> > >> stefano > >> > >> On 12/07/25 17:07, André Luiz Koch Liston wrote: > >>> We're dealing with 1248 atomic orbitals (natomwfc = 1248) split > >>> into Nb, Se, and Cl > >>> Nb > >>> Valence configuration: > >>> nl pn l occ Rcut Rcut US E pseu > >>> 4S 1 0 2.00 1.000 1.400 -4.288693 > >>> 5S 2 0 1.00 1.000 1.400 -0.294951 > >>> 4P 2 1 6.00 1.000 1.700 -2.535104 > >>> 4D 3 2 4.00 1.000 1.700 -0.224572 > >>> Generation configuration: > >>> 4S 1 0 2.00 1.000 1.400 -4.288702 > >>> 5S 2 0 1.00 1.000 1.400 -0.294957 > >>> 4P 2 1 6.00 1.000 1.700 -2.535113 > >>> 5P 3 1 0.00 1.000 1.700 -0.500000 > >>> 4D 3 2 4.00 1.000 1.700 -0.224577 > >>> 4D 3 2 -2.00 1.000 1.700 0.200000 > >>> Se > >>> nl pn l occ Rcut Rcut US E > >>> pseu > >>> 4S 4 0 2.00 0.00000000000 1.50000000000 > >>> -1.27090753500 > >>> 4P 4 1 4.00 0.00000000000 1.50000000000 > >>> -0.47850673200 > >>> Cl > >>> nl pn l occ Rcut Rcut US E > >>> pseu > >>> 3S 3 0 2.00 0.00000000000 1.30000000000 > >>> -1.51543807600 > >>> 3P 3 1 5.00 0.00000000000 1.30000000000 > >>> -0.62926841900 > >>> > >>> The sum of the projected |psi|^2 equals 556.315, well below > >>> the 1800.00 electrons distributed along 1080 Kohn-Sham states from > >>> the 'sfc' calculation (number of electrons = 1800.00, number of > >>> Kohn-Sham states = 1080) > >>> > >>> > >>> On Sat, Jul 12, 2025 at 3:44 AM Stefano de Gironcoli > >>> <[email protected] <mailto:[email protected]>> wrote: > >>> > >>> How many atomic orbitals do you have ? How much is the sum of > >>> the projected |psi|^2 ? Stefano Get Outlook for Android From: > >>> users <users-bounces@ lists. quantum-espresso. org> > >>> <mailto:users-bounces@%E2%80%8Alists.%E2%80%8Aquantum- > >>> espresso.%E2%80%8Aorg> on behalf of André Luiz Koch Liston > >>> <alk2244@ columbia. edu> <mailto:alk2244@%E2%80%8Acolumbia. > >>> %E2%80%8Aedu> > >>> ZjQcmQRYFpfptBannerStart > >>> This Message Is From an External Sender > >>> This message came from outside your organization. > >>> ZjQcmQRYFpfptBannerEnd > >>> How many atomic orbitals do you have ? > >>> How much is the sum of the projected |psi|^2 ? > >>> Stefano > >>> > >>> Get Outlook for Android <https://urldefense.proofpoint.com/v2/ > >>> url? > >>> > >>> u=https-3A__aka.ms_AAb9ysg&d=DwMFoQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=pH2bm8bL5e4b_jqajXVLYxlrAkydn-aPtqW6B20HfcI&e=> > >>> > >>> ------------------------------------------------------------------------ > >>> *From:* users <[email protected] > >>> <mailto:[email protected]>> on behalf > >>> of André Luiz Koch Liston <[email protected] > >>> <mailto:[email protected]>> > >>> *Sent:* Friday, July 11, 2025 11:25:06 PM > >>> *To:* [email protected] > >>> <mailto:[email protected]> > >>> <[email protected] <mailto:[email protected] > >>> espresso.org>> > >>> *Subject:* [QE-users] [QE-GPU] pDOS abruptly ends before Fermi > >>> Energy > >>> Dear QE users, > >>> I'm working to get bands containing information on atomic > >>> projections ("fat bands"). I am able to obtain a reasonable > >>> band structure (Fermi energy = 6.9736 eV) and total > >>> DOS. However, when projecting the results of the 'scf' and > >>> 'bands' calculations using projwfc.x, the .pdos files abruptly > >>> end way before the Fermi energy is reached. Snippet of the > >>> projwfc output, where |psi|^2 drops to zero: > >>> > >>> ... > >>> ==== e( 557) = 2.90731 eV ==== > >>> psi = > >>> > >>> 0.010*[#1204]+0.010*[#1208]+0.010*[#1212]+0.010*[#1216]+0.010*[#1220] > >>> +0.010*[#1224]+...+0.001*[# 797] > >>> |psi|^2 = 0.991 > >>> ==== e( 558) = 2.91135 eV ==== > >>> psi = > >>> > >>> 0.011*[#1156]+0.011*[#1160]+0.011*[#1164]+0.011*[#1168]+0.009*[# 514] > >>> +0.009*[# 518]+0.009*[# 522]+.. > >>> +0.001*[#1004]+0.001*[#1008]+0.001*[#1012] > >>> +0.001*[#1016]+0.001*[#1020]+0.001*[#1024] > >>> |psi|^2 = 0.987 > >>> ==== e( 559) = 2.91694 eV ==== > >>> psi = > >>> > >>> 0.004*[#1156]+0.004*[#1164]+0.003*[#1160]+0.003*[#1168]+0.003*[#1004] > >>> +0.003*[#1020]+0.003*[#1239]+... > >>> +0.001*[#1008]+0.001*[#1203] > >>> +0.001*[#1219]+0.001*[# 459]+0.001*[# 479] > >>> |psi|^2 = 0.337 > >>> ==== e( 560) = 2.91818 eV ==== > >>> > >>> |psi|^2 = 0.000 > >>> ==== e( 561) = 2.92904 eV ==== > >>> > >>> |psi|^2 = 0.000 > >>> ==== e( 562) = 2.93008 eV ==== > >>> ... > >>> > >>> As such, the outputs of {prefix}.pdos_atm#{(Cl)_wfc#1(s) also > >>> abruptly end around 2.9 eV, way before the Fermi energy is > >>> reached. Strangely, {prefix}.pdos_tot does contain DOS > >>> reaching to the Fermi energy: > >>> > >>> image.png > >>> # ik E (eV) dos(E) pdos(E) > >>> ... > >>> 1 6.862 0.346E+02 0.000E+00 > >>> 1 6.872 0.515E+02 0.000E+00 > >>> 1 6.882 0.104E+02 0.000E+00 > >>> 1 6.892 0.287E+00 0.000E+00 > >>> 1 6.902 0.634E+00 0.000E+00 > >>> 1 6.912 0.161E+02 0.000E+00 > >>> 1 6.922 0.556E+02 0.000E+00 > >>> 1 6.932 0.260E+02 0.000E+00 > >>> 1 6.942 0.164E+01 0.000E+00 > >>> 1 6.952 0.140E-01 0.000E+00 > >>> 1 6.962 0.162E-04 0.000E+00 > >>> * 1 6.972 0.254E-08 0.000E+00 - ~Fermi > >>> Energy* > >>> 1 6.982 0.538E-13 0.000E+00 > >>> 1 6.992 0.000E+00 0.000E+00 > >>> 1 7.002 0.000E+00 0.000E+00 > >>> 1 7.012 0.000E+00 0.000E+00 > >>> 1 7.022 0.236E-11 0.000E+00 > >>> 1 7.032 0.574E-07 0.000E+00 > >>> 1 7.042 0.189E-03 0.000E+00 > >>> 1 7.052 0.845E-01 0.000E+00 > >>> 1 7.062 0.510E+01 0.000E+00 > >>> 1 7.072 0.417E+02 0.000E+00 > >>> 1 7.082 0.461E+02 0.000E+00 > >>> 1 7.092 0.690E+01 0.000E+00 > >>> ... > >>> > >>> Code version: QE 7.4.1 (GPU enabled) > >>> Pseudopotentials: > >>> - Cl 35.453 cl_pbesol_v1.4.uspp.F.UPF > >>> - Nb 92.90638 Nb.pbesol-spn-kjpaw_psl.0.3.0.UPF > >>> - Se 78.96 se_pbesol_v1.uspp.F.UPF > >>> nbnd = 1100 > >>> Calculation type: SCF (pw.x) → Bands (pw.x) → projwfc.x → > >>> bands.x > >>> > >>> Has this issue been seen before? What steps may I take to > >>> troubleshoot this? > >>> > >>> -- Thank you for your time, > >>> André Koch Liston > >>> PhD Researcher in Chemistry > >>> Columbia University > >>> > >>> _______________________________________________________________________________ > >>> The Quantum ESPRESSO Foundation stands in solidarity with all > >>> civilians worldwide who are victims of terrorism, military > >>> aggression, and indiscriminate warfare. > >>> > >>> -------------------------------------------------------------------------------- > >>> Quantum ESPRESSO is supported by MaX (https:// > >>> urldefense.proofpoint.com/v2/url? > >>> > >>> u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=YzsqTsqRs-_FHx5Ow3GyJ5pV1X5YiS3WkTB7YnHCS_Q&e= > >>> > >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=YzsqTsqRs-_FHx5Ow3GyJ5pV1X5YiS3WkTB7YnHCS_Q&e=>) > >>> users mailing list [email protected] > >>> <mailto:[email protected]> > >>> https://urldefense.proofpoint.com/v2/url? 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> >> > >> u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=BBq6-mHm-4VllGK6EYWdWzZb_ssoz_30SOHaXkpJVHI&e= > >> > >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=BBq6-mHm-4VllGK6EYWdWzZb_ssoz_30SOHaXkpJVHI&e=>) > >> users mailing list [email protected] > >> <mailto:[email protected]> > >> https://urldefense.proofpoint.com/v2/url? > >> <https://urldefense.proofpoint.com/v2/url?%3E%3E> > >> u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=e8Nr7ASRzEUAXSMdVSHjaugMc-Noti4iIMEo7YtIfqc&e= > >> > >> <https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=e8Nr7ASRzEUAXSMdVSHjaugMc-Noti4iIMEo7YtIfqc&e=> > >> > >> > >> > >> <https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=e8Nr7ASRzEUAXSMdVSHjaugMc-Noti4iIMEo7YtIfqc&e=%3E%3E%3E%3E%3E%3E%3E%3E%3E>-- > >> Thank you for your time, > >> André Koch Liston > >> PhD Researcher in Chemistry > >> > >> _______________________________________________________________________________ > >> The Quantum ESPRESSO Foundation stands in solidarity with all > >> civilians worldwide who are victims of terrorism, military aggression, > >> and indiscriminate warfare. > >> -------------------------------------------------------------------------------- > >> Quantum ESPRESSO is supported by MaX > >> (https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwIDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=B2j0VTEzaOo2wpc-HCnLHegQ5TAay22KvEw38VjHissPoQB6f_n8rpkjDPoj6dQI&s=cberJz5d1WXGr-vjq1x5n5D-AWIojN4gIUAQhIYgL5Y&e=) > >> users mailing list [email protected] > >> https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwIDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=B2j0VTEzaOo2wpc-HCnLHegQ5TAay22KvEw38VjHissPoQB6f_n8rpkjDPoj6dQI&s=En50dXojd_0yWYkE1DSPjBqBII4TK5wPmbfjXA6ObDM&e= > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 > > > -- Thank you for your time, André Koch Liston PhD Researcher in Chemistry
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