[QE-users] bands.x run questions

I am sorry to bother you again.  Could I get an answer about this question?  I appreciate your help very much.Best, Hong  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 usespinor wavef

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

Just for update.The issue was solved.  Because I use different folder for the 2 runs, and the “occup.txt” file is missing in the 2nd folder. Best,Hong  Sent from Mail for Windows  ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing

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

Hi, Paolo Thank you so much for helping. I see it is updated now. Best,Hong ___ 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] QE6.8 ESM updated manual?

Thank you, Pietro,But what you mean “the html one”, please give us the http link explicitly. I tried “https://www.quantum-espresso.org/Doc/INPUT_PW.html “But it is not updated.  I mean the “Input File DescriptionProgram: pw.x / PWscf / Quantum Espresso” Hong   __

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

 Dear Paolo,Thank you for heping. I found the problems. Gcc4.8 is not good for compiling QE 6.8. It will meet some errors.1 .    I used gcc 10.2 to re-compiled  mpi/openmp 2.    I use gcc 10.2 to compiled libxc, 3.    I use gcc 10.2 and intel mkl libs to compile QE6.8 (with libxc)Then QE6.8 looks g

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

Dear QE masters, 1 .   I tried make run-tests in the test-suite directory.It has the following errors.“ All done. ERROR: only 199 out of 221 tests passed.Failed tests in:    /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_berry/    /home/hongtang/QE68_Libxc_intel/qe-6.8/test-su

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

chosen for QE. Then recompile QE. On Mon, Jul 19, 2021 at 8:13 PM tanghong...@outlook.com <tanghong...@gmail.com> wrote:Dear Fabrizio, Do you think this is because libxc.5.1.5 was not compiled with intel compiler? I can check with our HPC team. Please give me the advice how I should compile libxc

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

ino...@gmail.com> wrote:Dear Hong,which compiler did you use to compile QE6.7? And which one for Libxc? On Mon, Jul 19, 2021 at 7:53 PM tanghong...@outlook.com <tanghong...@gmail.com> wrote:Dear Fabrizio, Thank you so much for helping me. Actually, before your this email, I tried to do q