Der Pietro, If I understand correctly, you mean I have to use two fermi energies for alpha and beta channels to scale my (E-EF). I got two fermi energies from my nscf method and I am using them for my alpha and beta band, respectively.
Please correct me if I am doing something wrong or missing something from your point. Thanks Rameswar On Wed, Sep 10, 2025 at 7:58 PM Pietro Davide Delugas <[email protected]> wrote: > Good. > Remember that if you want to compare the bands of the two spin channels > you will need also to shift with respect to the other so to that the two > fermi levels match. > > Il 10 set 2025 10:36 PM, Rameswar Bhattacharjee <[email protected]> > ha scritto: > Dear Pietro > Thank you very much for your suggestions. Now I used this strategy for one > system and got band structures for up and down electrons. I really > appreciate your expert advice to solve this issue. > > Rameswar > > On Mon, Sep 8, 2025 at 1:25 PM Pietro Davide Delugas <[email protected]> > wrote: > >> Dear Rameswar >> >> It is very simple >> >> open the file <prefix>.save/data-file-schema.xml >> >> search for a line like >> <two_fermi_energies>7.608312845405552E-001 >> 5.253841076666873E-001</two_fermi_energies> >> >> and either remove it completely or comment it out like this >> <!--two_fermi_energies>7.608312845405552E-001 >> 5.253841076666873E-001</two_fermi_energies—> >> Bands should then work fine. >> Pietro >> ------------------------------ >> *From:* users <[email protected]> on behalf of >> Rameswar Bhattacharjee <[email protected]> >> *Sent:* Saturday, September 6, 2025 18:19 >> *To:* Quantum ESPRESSO users Forum <[email protected]> >> *Subject:* Re: [QE-users] Question on using bands.x with nspin=2 and >> total_magnetization=1 >> >> Dear Pietro, >> I am sorry for my late response as I was out and had limited access to >> the internet. Thank you very much for your response. I tried to use >> total_magnetization for the scf and for the following nscf and bands, I >> removed that. However, as you suspected the error remains. >> >> I understand that you might fix it if I send you the xml file but I need >> to run several systems and am looking for a solution. Is there any way you >> can guide me to remove the error by myself? I can also send you the xml if >> you kindly fix it and let me know the steps. >> >> Thanks you >> Rameswar >> >> On Wed, Sep 3, 2025 at 10:50 AM Pietro Davide Delugas <[email protected]> >> wrote: >> >> dear Rameswar >> The bands program is usually called after a pw run with >> calculation='bands'. This is a non-self-consistent calculation, so it is >> not necessary to specify the total magnetisation constraint in its input. >> pw reads the density, initialises the KS Hamiltonian and computes the >> eigenvalues. Removing total magnetisation will likely avoid the error. >> It might be, though, that the two Fermi levels are still reported in the >> XML file, and this may cause the bands to fail. >> in that case just send me the XML file, I will try to fix it manually. >> For the future, we will look into bands to see the reason for this block >> and remove it. >> pietro >> ------------------------------ >> *From:* users <[email protected]> on behalf of >> Rameswar Bhattacharjee <[email protected]> >> *Sent:* Wednesday, September 3, 2025 16:33 >> *To:* Quantum ESPRESSO users Forum <[email protected]> >> *Subject:* Re: [QE-users] Question on using bands.x with nspin=2 and >> total_magnetization=1 >> >> >> Dear QE community, >> >> I would greatly appreciate your advice on this. Basically, I am trying to >> perform a band structure calculation for a unit cell that contains an >> unpaired electron and is therefore paramagnetic. Could you please suggest >> the proper way to handle this setup? >> >> Thank you for your guidance. >> >> Best regards, >> >> On Sun, Aug 31, 2025 at 5:03 PM Rameswar Bhattacharjee < >> [email protected]> wrote: >> >> Dear Dr Paulatto, >> Thank you very much for your response. Actually, the error I am getting >> is as below' >> >> --------------------------------------------------------- >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine bands (1): >> The bands code with constrained magnetization has not been tested >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> -------------------------------------------------------- >> >> And I was wrong earlier, the error also appears even if I do not use >> spin_component. I think this error shows as I have "total_magnetization=1" >> in my scf input. Now, my system has -2 charge and the spin multiplicity is >> 2. When I used starting_magnetization instead of total_magnetization, all >> the calculations were fine but I did not get the right magnetic moment as I >> expected. >> >> Basically, I did an scf, nscf, bands and then used a post procession >> calculation using bands.x to generate the ".dat" file for the band >> structure. The first three job competed successfully and the error appears >> only in the last post procession calculation for which the input is below: >> >> --------------- >> >> &BANDS >> >> prefix = 'crystal_from_cif', >> >> outdir='./scratch' >> >> filband = 'bands.dat' >> >> / >> --------------- >> >> I am also attaching the other inputs for you to take a quick look. Please >> note that the coordinates are not complete in the inputs >> >> I am also curious to know about your comment above "It depends on what >> you want to achieve." Could you please elaborate this a bit more? >> >> Your advice would be highly appreciated. >> >> Thanks >> Rameswar >> >> On Sun, Aug 31, 2025 at 3:54 PM Lorenzo Paulatto < >> [email protected]> wrote: >> >> >> >> - >> >> Should I use the spin_component keyword to specify up-spin or >> down-spin bands, or is it recommended to simply run bands.x without >> this keyword? >> >> It depends on what you want to achieve. >> >> >> - >> >> I tried using spin_component=1 and 2, but I encountered errors in >> both cases. On the other hand, when I ran bands.x without the >> spin_component keyword, the job completed normally. >> >> Which error? >> >> Could you please advise on the correct way to handle this situation? Any >> guidance or clarification would be greatly appreciated. >> >> The correct way is to provide the full input and output of the >> calculation that is giving you trouble. And, more in general, if you think >> that a specific output is wrong, you should explain why you think so. >> >> kind regards >> >> Thank you in advance for your help. >> >> Best regards, >> Rameswar Bhattacharjee >> >> -- >> Rameswar Bhattacharjee >> Georgetown University >> Washington, DC 20057 >> >> _______________________________________________________________________________ >> 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 >> >> -- >> Dr. Lorenzo Paulatto >> IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN >> phone: +33 (0)1 442 79822 / telegram: lpaulatto >> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ >> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 >> >> _______________________________________________________________________________ >> 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 >> >> >> >> -- >> Rameswar Bhattacharjee >> Georgetown University >> Washington, DC 20057 >> >> >> >> -- >> Rameswar Bhattacharjee >> Assistant Research Professor >> Department of Chemistry >> Georgetown University >> Washington, DC 20057 >> >> _______________________________________________________________________________ >> 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 >> >> >> >> -- >> Rameswar Bhattacharjee >> Assistant Research Professor >> Department of Chemistry >> Georgetown University >> Washington, DC 20057 >> >> _______________________________________________________________________________ >> 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 >> > > > -- > Rameswar Bhattacharjee > Assistant Research Professor > Department of Chemistry > Georgetown University > Washington, DC 20057 > > _______________________________________________________________________________ > 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 -- Rameswar Bhattacharjee Assistant Research Professor Department of Chemistry Georgetown University Washington, DC 20057
_______________________________________________________________________________ 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
