Re: [QE-users] users Digest, Vol 146, Issue 15
Hi all, Can we do PBE+GGA with SOC and VdW correction in NM/FM in QE? Because i have tried for the same but segmentation fault is observed as mentioned below- cp: missing destination file operand after ‘/global/home/sushantk/mayuri/SOC/soc_vdwcorr/’ Try 'cp --help' for more information. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource libintlc.so.5 7F49A83B4C05 Unknown Unknown Unknown libintlc.so.5 7F49A83B2827 Unknown Unknown Unknown libifcoremt.so.5 7F49AA141962 Unknown Unknown Unknown libifcoremt.so.5 7F49AA1417B6 Unknown Unknown Unknown libifcoremt.so.5 7F49AA096CAD Unknown Unknown Unknown libifcoremt.so.5 7F49AA0A8FAD Unknown Unknown Unknown libpthread.so.07F49AA62B100 Unknown Unknown Unknown pw.x 0053E3E3 Unknown Unknown Unknown pw.x 005354DD Unknown Unknown Unknown pw.x 00529284 Unknown Unknown Unknown pw.x 00524E11 Unknown Unknown Unknown pw.x 0057C092 Unknown Unknown Unknown pw.x 004DB3B9 Unknown Unknown Unknown pw.x 00406670 Unknown Unknown Unknown pw.x 00406523 Unknown Unknown Unknown pw.x 0040648E Unknown Unknown Unknown libc.so.6 7F49A7FFBB15 Unknown Unknown Unknown pw.x 00406399 Unknown Unknown Unknown real0m27.796s user0m49.701s sys 0m2.100s > Send users mailing list submissions to > users@lists.quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > users-requ...@lists.quantum-espresso.org > > You can reach the person managing the list at > users-ow...@lists.quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > >1. Fw: Can we do LDA+U with SOC for FM/AFM systems in QE > (David Kostov) >2. Re: Error during compilation in the step of make allcommand > (Will DeBenedetti) >3. Re: Fw: Can we do LDA+U with SOC for FM/AFM systems in QE > (Lorenzo Paulatto) >4. QE+Wannier90 (=?gbk?B?emh5?=) >5. Re: QE+Wannier90 (TERSOO ATSUE) >6. Re: QE+Wannier90 (=?gbk?B?emh5?=) >7. Re: Convergence of calculating Hubbard parameters from DFPT > (Christoph Wolf) >8. Re: Error during compilation in the step of make all command (???) > > > -- > > Message: 1 > Date: Sun, 22 Sep 2019 11:57:22 + (UTC) > From: David Kostov > To: Quantum ESPRESSO Users Forum > Subject: [QE-users] Fw: Can we do LDA+U with SOC for FM/AFM systems in > QE > Message-ID: <1117481007.4909079.1569153442...@mail.yahoo.com> > Content-Type: text/plain; charset="utf-8" > > Hello again, > I am still waiting for a support for my issue. > Thank youD > >- Forwarded Message - From: David Kostov To: > Quantum ESPRESSO Users Forum Sent: > Friday, September 20, 2019, 5:24:39 p.m. CSTSubject: Can we do LDA+U > with SOC for FM/AFM systems in QE > Dear QE community > > I wanted to structure optimization for my system considering both Hub-U > and SOC. But I am getting the following error with vc-relax. > > Error in routine force_hub (1): > ? forces in full LDA+U scheme are not yet implemented > ?%% > > stopping ... > > > > This is a ferromagnetic system. In the scf.in I have defined : > ??? starting_magnetization(1)=0.5, > ??? starting_magnetization(2)=0.0, > ??? lda_plus_u = .true., > ??? lda_plus_u_kind = 1, > ??? Hubbard_U(1) = 4.00, > ??? noncolin= .true. > ??? lspinorb= .true. > I have not defined nspin there. Can someone please let me know what is > wrong with my input? > > > > I tried removing? "lda_plus_u = .true.," and "lda_plus_u_kind = 1" , Then > it works, but I noticed vc-relax calculation has finished in a one cycle > (it has directly given the final structure) and it is the experimental > structure which is in the scf.in. I am doubtful about that results too. > > I appreciate your support to this problem. If I brief my system again, it > is FM and I need to include both Hub-U and SOC. > Thank youD. > > > > > > > > > > > > -- next part -- > An HTML attachment was scrubbed... > URL: >
Re: [QE-users] users Digest, Vol 146, Issue 15
On Mon, Sep 23, 2019 at 12:24 PM Mayuri Bora wrote: Can we do PBE+GGA with SOC and VdW correction in NM/FM in QE? > Because i have tried for the same but segmentation fault is observed as > mentioned below > the code stops with an error message if you try to run noncolinear or spinorbit calculations with a vdW-DF functional (e.g. input_dft='vdW-DF') or with XDM (not currently impemented). DFT-D2 and DFT-D3 are completely independent from the electronic structure. I don't know about Tkatchenko-Scheffler but it shouldn't crash because it uses just the charge density. Please explain under which exact circumstances the code crashes. Paolo cp: missing destination file operand after > ‘/global/home/sushantk/mayuri/SOC/soc_vdwcorr/’ > Try 'cp --help' for more information. > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PCRoutineLineSource > libintlc.so.5 7F49A83B4C05 Unknown Unknown Unknown > libintlc.so.5 7F49A83B2827 Unknown Unknown Unknown > libifcoremt.so.5 7F49AA141962 Unknown Unknown Unknown > libifcoremt.so.5 7F49AA1417B6 Unknown Unknown Unknown > libifcoremt.so.5 7F49AA096CAD Unknown Unknown Unknown > libifcoremt.so.5 7F49AA0A8FAD Unknown Unknown Unknown > libpthread.so.07F49AA62B100 Unknown Unknown Unknown > pw.x 0053E3E3 Unknown Unknown Unknown > pw.x 005354DD Unknown Unknown Unknown > pw.x 00529284 Unknown Unknown Unknown > pw.x 00524E11 Unknown Unknown Unknown > pw.x 0057C092 Unknown Unknown Unknown > pw.x 004DB3B9 Unknown Unknown Unknown > pw.x 00406670 Unknown Unknown Unknown > pw.x 00406523 Unknown Unknown Unknown > pw.x 0040648E Unknown Unknown Unknown > libc.so.6 7F49A7FFBB15 Unknown Unknown Unknown > pw.x 00406399 Unknown Unknown Unknown > > real0m27.796s > user0m49.701s > sys 0m2.100s > > Send users mailing list submissions to > > users@lists.quantum-espresso.org > > > > To subscribe or unsubscribe via the World Wide Web, visit > > https://lists.quantum-espresso.org/mailman/listinfo/users > > or, via email, send a message with subject or body 'help' to > > users-requ...@lists.quantum-espresso.org > > > > You can reach the person managing the list at > > users-ow...@lists.quantum-espresso.org > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of users digest..." > > > > > > Today's Topics: > > > >1. Fw: Can we do LDA+U with SOC for FM/AFM systems in QE > > (David Kostov) > >2. Re: Error during compilation in the step of make allcommand > > (Will DeBenedetti) > >3. Re: Fw: Can we do LDA+U with SOC for FM/AFM systems in QE > > (Lorenzo Paulatto) > >4. QE+Wannier90 (=?gbk?B?emh5?=) > >5. Re: QE+Wannier90 (TERSOO ATSUE) > >6. Re: QE+Wannier90 (=?gbk?B?emh5?=) > >7. Re: Convergence of calculating Hubbard parameters from DFPT > > (Christoph Wolf) > >8. Re: Error during compilation in the step of make all command (???) > > > > > > -- > > > > Message: 1 > > Date: Sun, 22 Sep 2019 11:57:22 + (UTC) > > From: David Kostov > > To: Quantum ESPRESSO Users Forum > > Subject: [QE-users] Fw: Can we do LDA+U with SOC for FM/AFM systems in > > QE > > Message-ID: <1117481007.4909079.1569153442...@mail.yahoo.com> > > Content-Type: text/plain; charset="utf-8" > > > > Hello again, > > I am still waiting for a support for my issue. > > Thank youD > > > >- Forwarded Message - From: David Kostov To: > > Quantum ESPRESSO Users Forum Sent: > > Friday, September 20, 2019, 5:24:39 p.m. CSTSubject: Can we do LDA+U > > with SOC for FM/AFM systems in QE > > Dear QE community > > > > I wanted to structure optimization for my system considering both Hub-U > > and SOC. But I am getting the following error with vc-relax. > > > > Error in routine force_hub (1): > > ? forces in full LDA+U scheme are not yet implemented > > > ?%% > > > > stopping ... > > > > > > > > This is a ferromagnetic system. In the scf.in I have defined : > > ??? starting_magnetization(1)=0.5, > > ??? starting_magnetization(2)=0.0, > > ??? lda_plus_u = .true., > > ??? lda_plus_u_kind = 1, > > ??? Hubbard_U(1) = 4.00, > > ??? noncolin= .true. > > ??? lspinorb= .true. > > I have not defined nspin there. Can some
