Re: [QE-users] Bands calculation with lda+U and constrained magnetization
On 27/02/2023 19:02, Johnson, Miles R. wrote: Hi Paolo, Thanks for the response, you're right I think it is tot_magnetization that causes the error. What do you mean by "disable the check"? > As in during compilation? yes, comment out the call to "errore" that issue the message and stops the code, recompile Paolo Thanks, Miles *From:* Paolo Giannozzi *Sent:* Monday, February 27, 2023 1:51 AM *To:* users@lists.quantum-espresso.org *Cc:* Johnson, Miles R. *Subject:* Re: [QE-users] Bands calculation with lda+U and constrained magnetization "Constrained magnetization" is not the same as "nspin = 2": you are fixing the size of the magnetization, not just its direction. Anyway: "not tested" does not necessarily mean "not working". You may try to disable the check and see what happens Paolo On 27/02/2023 02:02, Johnson, Miles R. wrote: Hi All, I've seen this problem posted in a few places, and I'm sure it has been answered but not in the places I've looked. lda+U computations only work with constrained magnetization (i.e. nspin=2), but the bands.x executable throws an error "The bands code with constrained magnetization has not been tested" when run with this. I've tried this with QE7.0 and QE6.5, same error. Deleting all the magnetization inputs in the pw.x bands calculation didn't seem to work. Does anyone have a workaround for this? Thanks, Miles Johnson PhD Candidate in Applied Physics California Institute of Technology ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C700d52b96d5f4c5f0d9d08db18ecd847%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638131178163548462%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=bDcWiUvJzKRdixve5sWvPFH3%2FpmHa7%2BQ92T1qduDpcQ%3D&reserved=0>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C700d52b96d5f4c5f0d9d08db18ecd847%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638131178163548462%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=xkNoK06WzG6vf5gnj7xI6QmveH6Gf4z1moTG2jkRPPI%3D&reserved=0> -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
Re: [QE-users] Bands calculation with lda+U and constrained magnetization
Hi Paolo, Thanks for the response, you're right I think it is tot_magnetization that causes the error. What do you mean by "disable the check"? As in during compilation? Thanks, Miles From: Paolo Giannozzi Sent: Monday, February 27, 2023 1:51 AM To: users@lists.quantum-espresso.org Cc: Johnson, Miles R. Subject: Re: [QE-users] Bands calculation with lda+U and constrained magnetization "Constrained magnetization" is not the same as "nspin = 2": you are fixing the size of the magnetization, not just its direction. Anyway: "not tested" does not necessarily mean "not working". You may try to disable the check and see what happens Paolo On 27/02/2023 02:02, Johnson, Miles R. wrote: > Hi All, > > I've seen this problem posted in a few places, and I'm sure it has been > answered but not in the places I've looked. > > lda+U computations only work with constrained magnetization (i.e. > nspin=2), but the bands.x executable throws an error "The bands code > with constrained magnetization has not been tested" when run with this. > I've tried this with QE7.0 and QE6.5, same error. Deleting all the > magnetization inputs in the pw.x bands calculation didn't seem to work. > Does anyone have a workaround for this? > > Thanks, > Miles Johnson > PhD Candidate in Applied Physics > California Institute of Technology > > ___ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > ___ > Quantum ESPRESSO is supported by MaX > (www.max-centre.eu<http://www.max-centre.eu>) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
Re: [QE-users] Bands calculation with lda+U and constrained magnetization
"Constrained magnetization" is not the same as "nspin = 2": you are fixing the size of the magnetization, not just its direction. Anyway: "not tested" does not necessarily mean "not working". You may try to disable the check and see what happens Paolo On 27/02/2023 02:02, Johnson, Miles R. wrote: Hi All, I've seen this problem posted in a few places, and I'm sure it has been answered but not in the places I've looked. lda+U computations only work with constrained magnetization (i.e. nspin=2), but the bands.x executable throws an error "The bands code with constrained magnetization has not been tested" when run with this. I've tried this with QE7.0 and QE6.5, same error. Deleting all the magnetization inputs in the pw.x bands calculation didn't seem to work. Does anyone have a workaround for this? Thanks, Miles Johnson PhD Candidate in Applied Physics California Institute of Technology ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
[QE-users] Bands calculation with lda+U and constrained magnetization
Hi All, I've seen this problem posted in a few places, and I'm sure it has been answered but not in the places I've looked. lda+U computations only work with constrained magnetization (i.e. nspin=2), but the bands.x executable throws an error "The bands code with constrained magnetization has not been tested" when run with this. I've tried this with QE7.0 and QE6.5, same error. Deleting all the magnetization inputs in the pw.x bands calculation didn't seem to work. Does anyone have a workaround for this? Thanks, Miles Johnson PhD Candidate in Applied Physics California Institute of Technology ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
