For projwfc.x, I have had better luck with QE-7.2 than 7.3. Never tried 7.4.
Cheers, Vahid Vahid Askarpour Department of Physics, Dalhousie University Halifax, NS, CANADA On Jul 12, 2025, at 12:07 PM, André Luiz Koch Liston <[email protected]> wrote: CAUTION: The Sender of this email is not from within Dalhousie. 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> on behalf of André Luiz Koch Liston <alk2244@ columbia. edu> 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]>> 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= ) users mailing list [email protected]<mailto:[email protected]> 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) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ 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) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
