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Thanks, Stefano. Yes, the results are reproducible and consistent.
Strangely, everything runs as expected when kresolveddos is set to
false in {prefix}.projwfc.in <http://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
<[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
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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.
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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]
<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
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André Koch Liston
PhD Researcher in Chemistry
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all
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