[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy
André Luiz Koch Liston
alk2244 at columbia.edu
Sat Jul 12 17:07:58 CEST 2025
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 <degironc at 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> on behalf of André Luiz
> Koch Liston <alk2244@ columbia. edu>
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> How many atomic orbitals do you have ?
> How much is the sum of the projected |psi|^2 ?
> Stefano
>
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> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> André Luiz Koch Liston <alk2244 at columbia.edu>
> *Sent:* Friday, July 11, 2025 11:25:06 PM
> *To:* users at lists.quantum-espresso.org <users at 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
>
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--
Thank you for your time,
André Koch Liston
PhD Researcher in Chemistry
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