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]> 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 <[email protected]> on behalf
of André Luiz Koch Liston <[email protected]>
*Sent:* Friday, July 11, 2025 11:25:06 PM
*To:* [email protected]
<[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
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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.
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing [email protected]
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_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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