[QE-users] bands.x run questions

Dear QE masters, I have questions about the tag "lsigma(i)" in the bands.x run. Please help. My question is : my previous calculations are noncollinear+soc, which use spinor wavefunctions. Then I use bands.x to generate bandstructure data. However, in the previous runs, I used constrained_magnetiz

[QE-users] QE LDA+U+SOC converge and Error in routine read_scf (1):Reading ldaU ns

Dear QE masters: I have a ribbon system. In the scf run, I first use LDA+U+noncollinear+noSOC, to converge to conv_thr = 1.0d-10. Then I use LDA+U+noncollinear+SOC to continue the scf, but it is difficult to converge, I got it converge to conv_thr = 1.0d-5. Then I based on the results to do nscf

[QE-users] Scientific notation for numbers in QE

Dear QE master, I am asking a basic question. in Atomic_Positions" and "Cell_parameters", can we input scientific notations for numbers? like2.5679e-3 ? also for the following a. 2.5679e-3 b. 2.5679E-3 c. 2.5679d-3 d. 2.5679D-3 are they all allowed? Thank you very much.

[QE-users] QE6.8 ESM updated manual?

Dear QE masters: It looks that the QE website of the PW.x input description is not updated to the newest QE6.8. For example, I tried and found that the keyword " lfcpopt " is not allowed in QE6.8. Could you please let us know where we can check the new input description for QE6.8? I thank you ver

Re: [QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors

libc-2.17.so 2FD26555 __libc_start_main Unknown Unknown pw.x 004098E9 Unknown Unknown Unknown On Wed, Jul 21, 2021 at 4:53 PM Hong Tang wrote: > Dear QE Masters: > > It looks libpthread-2.17.s , libiomp5.so ,and libiomp5.

Re: [QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors

Dear QE Masters: It looks libpthread-2.17.s , libiomp5.so ,and libiomp5.so are intel mkl libs. I am sure the intel libs are correct because I use it for other code compilations and run ok. Please let me know what the problem is. Best, Hong On Wed, Jul 21, 2021 at 4:40 PM Hong Tang

[QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors

Dear Fabrizio and Paolo, The issue is still there. I installed Qe6.7 and 6.8 with libxc.5.1.5 with intel compiler. I think the installations look good. I got those .x files in the bin folder. Both versions are good when run pw.x for "scf" with the silicon example. However, both failed for "nscf

Re: [QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5 errors

Dear Fabrizio, I tried several things. 1. Installed qe6.2 + libxc.5.1.5 successfully, (the libxc.5.1.5 (intel) was compiled by our HPC team, I still did not get how they installed it. ) I used module load gcc/4.8 module load intel-compiler/2017.4.196 module load scalapack/2.0.2-intel module load

[QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5 errors

Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5 errors Dear QE master: The libxc.5.1.5 was installed correctly by our university HPC team. I just want to install QE with this libxc. 1. I try to install QE 6.4.1 with libxc.5.1.5, I meet errors, when I config QE by ./configure --enable-openmp -

Re: [Pw_forum] (no subject)

Dear Paolo: Thank you very much for helping. So there is no way I can do the lattice constance optimization right now with metaGGA functionals in QE, unless somebody can re-design the pp files. Is my understanding correct? Best regards, Hong Tang

Re: [Pw_forum] 1 of 17 vc-relax lattice constance optimzition

input file. Please explain to me a bit more clear how to fix the problem. I appreciate your helps very much. Hong Tang Temple University Philadelphia, PA 19122 US ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] vc-relax lattice constance optimzition

Hi, All: I am very grateful somebody can help me the following problem. I am trying to use QE to do Si crystal lattice optimization. please see the input of my file. However, after calculations, I sue grep -n "volume" Si.rx.out , I got results that always show the volume of the unit cell doesn'