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 <pdelu...@sissa.it> 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 <users-boun...@lists.quantum-espresso.org> on behalf of > Rameswar Bhattacharjee <rb1...@georgetown.edu> > *Sent:* Wednesday, September 3, 2025 16:33 > *To:* Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > *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 < > rb1...@georgetown.edu> 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 <lorenzo.paula...@cnrs.fr> > 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 > users@lists.quantum-espresso.orghttps://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 users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Rameswar Bhattacharjee Assistant Research Professor Department of Chemistry Georgetown University Washington, DC 20057
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