Thanks, Stefano. Yes, the results are reproducible and consistent.
Strangely, everything runs as expected when kresolveddos is set to false in
{prefix}.projwfc.in. (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 <degir...@sissa.it> 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 <degir...@sissa.it> > 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> >> <users-bounces@%E2%80%8Alists.%E2%80%8Aquantum-espresso.%E2%80%8Aorg> on >> behalf of André Luiz Koch Liston <alk2244@ columbia. edu> >> <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 <users-boun...@lists.quantum-espresso.org> on behalf of >> André Luiz Koch Liston <alk2...@columbia.edu> >> *Sent:* Friday, July 11, 2025 11:25:06 PM >> *To:* users@lists.quantum-espresso.org <users@lists.quantum-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: 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= >> ) >> users mailing list users@lists.quantum-espresso.org >> >> https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=ZZqhiB5Wlt0dbI5WJCJBsQLRjGUrTlfUuU6C2VbJYe8&e= >> > > > -- > 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 (www.max-centre.eu > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwMDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=BBq6-mHm-4VllGK6EYWdWzZb_ssoz_30SOHaXkpJVHI&e=>) > users mailing list > users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > <https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwMDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=e8Nr7ASRzEUAXSMdVSHjaugMc-Noti4iIMEo7YtIfqc&e=> > > > _______________________________________________________________________________ > 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=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=BBq6-mHm-4VllGK6EYWdWzZb_ssoz_30SOHaXkpJVHI&e= > ) > users mailing list users@lists.quantum-espresso.org > > 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= > -- Thank you for your time, André Koch Liston PhD Researcher in Chemistry
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