[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy
Stefano de Gironcoli
degironc at sissa.it
Mon Jul 14 14:12:22 CEST 2025
Your calculation is quite big... ( >1000 orbitals ).
Is it a supercell of a smaller system ? if you were to run a similar
calculation in a smaller cell would it still produce crazy results ?
stefano
On 14/07/25 13:53, André Luiz Koch Liston wrote:
> 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
> <degironc at 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
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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
>> <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>
>> <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.%E2%80%8Aedu>
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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.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.
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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.
>> --------------------------------------------------------------------------------
>> 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=>)
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> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all
> civilians worldwide who are victims of terrorism, military
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> --------------------------------------------------------------------------------
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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.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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