<div dir="ltr"><div dir="ltr">On Mon, Sep 23, 2019 at 12:24 PM Mayuri Bora <<a href="mailto:mayu219@tezu.ernet.in">mayu219@tezu.ernet.in</a>> wrote:</div><div dir="ltr"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Can we do PBE+GGA with SOC and VdW correction in NM/FM in QE?<br></blockquote><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Because i have tried for the same but segmentation fault is observed as mentioned below<br></blockquote><div><br></div>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.<br></div><div class="gmail_quote"><br></div><div class="gmail_quote">Paolo<br></div><div class="gmail_quote"><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
cp: missing destination file operand after<br>
‘/global/home/sushantk/mayuri/SOC/soc_vdwcorr/’<br>
Try 'cp --help' for more information.<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source<br>
libintlc.so.5 00007F49A83B4C05 Unknown Unknown Unknown<br>
libintlc.so.5 00007F49A83B2827 Unknown Unknown Unknown<br>
libifcoremt.so.5 00007F49AA141962 Unknown Unknown Unknown<br>
libifcoremt.so.5 00007F49AA1417B6 Unknown Unknown Unknown<br>
libifcoremt.so.5 00007F49AA096CAD Unknown Unknown Unknown<br>
libifcoremt.so.5 00007F49AA0A8FAD Unknown Unknown Unknown<br>
libpthread.so.0 00007F49AA62B100 Unknown Unknown Unknown<br>
pw.x 000000000053E3E3 Unknown Unknown Unknown<br>
pw.x 00000000005354DD Unknown Unknown Unknown<br>
pw.x 0000000000529284 Unknown Unknown Unknown<br>
pw.x 0000000000524E11 Unknown Unknown Unknown<br>
pw.x 000000000057C092 Unknown Unknown Unknown<br>
pw.x 00000000004DB3B9 Unknown Unknown Unknown<br>
pw.x 0000000000406670 Unknown Unknown Unknown<br>
pw.x 0000000000406523 Unknown Unknown Unknown<br>
pw.x 000000000040648E Unknown Unknown Unknown<br>
libc.so.6 00007F49A7FFBB15 Unknown Unknown Unknown<br>
pw.x 0000000000406399 Unknown Unknown Unknown<br>
<br>
real 0m27.796s<br>
user 0m49.701s<br>
sys 0m2.100s<br>
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> 1. Fw: Can we do LDA+U with SOC for FM/AFM systems in QE<br>
> (David Kostov)<br>
> 2. Re: Error during compilation in the step of make all command<br>
> (Will DeBenedetti)<br>
> 3. Re: Fw: Can we do LDA+U with SOC for FM/AFM systems in QE<br>
> (Lorenzo Paulatto)<br>
> 4. QE+Wannier90 (=?gbk?B?emh5?=)<br>
> 5. Re: QE+Wannier90 (TERSOO ATSUE)<br>
> 6. Re: QE+Wannier90 (=?gbk?B?emh5?=)<br>
> 7. Re: Convergence of calculating Hubbard parameters from DFPT<br>
> (Christoph Wolf)<br>
> 8. Re: Error during compilation in the step of make all command (???)<br>
><br>
><br>
> ----------------------------------------------------------------------<br>
><br>
> Message: 1<br>
> Date: Sun, 22 Sep 2019 11:57:22 +0000 (UTC)<br>
> From: David Kostov <<a href="mailto:dkca@yahoo.com" target="_blank">dkca@yahoo.com</a>><br>
> To: Quantum ESPRESSO Users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: [QE-users] Fw: Can we do LDA+U with SOC for FM/AFM systems in<br>
> QE<br>
> Message-ID: <<a href="mailto:1117481007.4909079.1569153442589@mail.yahoo.com" target="_blank">1117481007.4909079.1569153442589@mail.yahoo.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Hello again,<br>
> I am still waiting for a support for my issue.<br>
> Thank youD<br>
><br>
> ----- Forwarded Message ----- From: David Kostov <<a href="mailto:dkca@yahoo.com" target="_blank">dkca@yahoo.com</a>>To:<br>
> Quantum ESPRESSO Users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>Sent:<br>
> Friday, September 20, 2019, 5:24:39 p.m. CSTSubject: Can we do LDA+U<br>
> with SOC for FM/AFM systems in QE<br>
> Dear QE community<br>
><br>
> I wanted to structure optimization for my system considering both Hub-U<br>
> and SOC. But I am getting the following error with vc-relax.<br>
><br>
> Error in routine force_hub (1):<br>
> ????? forces in full LDA+U scheme are not yet implemented<br>
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> ???? stopping ...<br>
><br>
><br>
><br>
> This is a ferromagnetic system. In the <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a> I have defined :<br>
> ??? starting_magnetization(1)=0.5,<br>
> ??? starting_magnetization(2)=0.0,<br>
> ??? lda_plus_u = .true.,<br>
> ??? lda_plus_u_kind = 1,<br>
> ??? Hubbard_U(1) = 4.00,<br>
> ??? noncolin= .true.<br>
> ??? lspinorb= .true.<br>
> I have not defined nspin there. Can someone please let me know what is<br>
> wrong with my input?<br>
><br>
><br>
><br>
> I tried removing? "lda_plus_u = .true.," and "lda_plus_u_kind = 1" , Then<br>
> it works, but I noticed vc-relax calculation has finished in a one cycle<br>
> (it has directly given the final structure) and it is the experimental<br>
> structure which is in the <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a>. I am doubtful about that results too.<br>
><br>
> I appreciate your support to this problem. If I brief my system again, it<br>
> is FM and I need to include both Hub-U and SOC.<br>
> Thank youD.<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
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> ------------------------------<br>
><br>
> Message: 2<br>
> Date: Sun, 22 Sep 2019 08:11:38 -0400<br>
> From: Will DeBenedetti <<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a>><br>
> To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] Error during compilation in the step of make<br>
> all command<br>
> Message-ID:<br>
> <<a href="mailto:CANG7sujCjFvnb0hksbmRoZ3zXihrJ-ZtUCyQGju3ZJg4%2BJ%2BD1A@mail.gmail.com" target="_blank">CANG7sujCjFvnb0hksbmRoZ3zXihrJ-ZtUCyQGju3ZJg4+J+D1A@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Hi Sheng-Chinh,<br>
><br>
> I also recall having this error at some point. Usually 99.99% of these<br>
> errors have to do with PATH variables being incorrectly set. For a number<br>
> of reasons, I do not use the Python that ships with Macs, I instead use<br>
> virtual environments using Anaconda (not an endorsement, just a much<br>
> painless way of using software that Apple will soon deprecate). I was able<br>
> to get the test suite running by creating a virtual environment using<br>
> Python 2.7.something and activating this environment using condo activate<br>
> name_of_environment<br>
><br>
> As per the documentation you will to run make run-tests-foo, then the<br>
> tests will run serially or in parallel. Keep in mind only PW, CP, PH, and<br>
> EPW binaries are supported. Make sure you have statically lined these four<br>
> binaries as per my previous message and verify using otool -L otherwise<br>
> the<br>
> tests will crash. I have a 4-core processor and the tests took quite some<br>
> time running in parallel on the Intel compiler suite. Running on gFortran<br>
> will be slower.<br>
><br>
> Will DeBenedetti<br>
><br>
><br>
><br>
> On Sun, Sep 22, 2019 at 2:03 AM ??? <<a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a>> wrote:<br>
><br>
>> Hi Will,<br>
>><br>
>> Thanks so much for the info. I?ve checked libraries of pw.x and it seems<br>
>> good for them with static addresses. So, I carried out calculations,<br>
>> such<br>
>> as scf and vc_relax, and they worked smoothly. Thus, I think the absence<br>
>> of<br>
>> messages I mentioned in previous e-mail was caused by some of the bins<br>
>> having dynamic addresses. And it could be fixed by replacing their<br>
>> addresses.<br>
>><br>
>> Besides, when I ran test files (make run-tests-pw-serial) in the<br>
>> file--test-suite, the system showed the message below.<br>
>><br>
>> env: python2: No such file or directory<br>
>> make: *** [run-tests-pw-serial] Error 127<br>
>><br>
>> I?ve tried several ways to address it. I checked the installation of<br>
>> python2 and its version was 2.7.16. Besides, I also made a symbolic link<br>
>> to<br>
>> direct the system to the location of python 2.7 using the command as<br>
>> follows, but still no joy. Have you ever experienced the situation?<br>
>><br>
>> ln -s /opt/local/bin/python2.7<br>
>> /Users/hayashikiyoshisatoshi/Desktop/q-e-qe-6.4.1/q-e-qe-6.4.1/test-suite/python2<br>
>><br>
>><br>
>> Thank you for considering my request.<br>
>> Sheng-Chih Lin<br>
>> <a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a><br>
>><br>
>><br>
>><br>
>><br>
>> Will DeBenedetti <<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a>> ? 2019?9?22? ??9:52 ???<br>
>><br>
>> Hi Sheng-Chinh,<br>
>><br>
>> Have you looked to see if you have made QE binaries? These will be in<br>
>> the<br>
>> /qe/bin On my machine these are located here: /Users/wjid/qe/bin<br>
>><br>
>> Using ls shows the following after running `make all`:<br>
>><br>
>> wjid$ ls<br>
>> alpha2f.x neb.x<br>
>> average.x open_grid.x<br>
>> band.eps path_interpolation.x<br>
>> bands.x ph.x<br>
>> bse_main.x phcg.x<br>
>> cell2ibrav.x plan_avg.x<br>
>> cp.x plotband.x<br>
>> dist.x plotproj.x<br>
>> dos.x plotrho.x<br>
>> dynmat.x pmw.x<br>
>> epa.x pp.x<br>
>> epsilon.x ppacf.x<br>
>> ev.x projwfc.x<br>
>> fd.x pw.x<br>
>> fd_ef.x pw2bgw.x<br>
>> fd_ifc.x pw2critic.x<br>
>> fermi_proj.x pw2gw.x<br>
>> fermi_velocity.x pw2wannier90.x<br>
>> fqha.x pw4gww.x<br>
>> fs.x pwcond.x<br>
>> generate_rVV10_kernel_table.x pwi2xsf.x<br>
>> generate_vdW_kernel_table.x q2qstar.x<br>
>> gww.x q2r.x<br>
>> gww_fit.x q2trans.x<br>
>> head.x q2trans_fd.x<br>
>> hp.x simple.x<br>
>> ibrav2cell.x simple_bse.x<br>
>> initial_state.x simple_ip.x<br>
>> iotk spectra_correction.x<br>
>> iotk.x sumpdos.x<br>
>> iotk_print_kinds.x turbo_davidson.x<br>
>> kpoints.x turbo_eels.x<br>
>> lambda.x turbo_lanczos.x<br>
>> ld1.x turbo_spectrum.x<br>
>> manycp.x wannier_ham.x<br>
>> manypw.x wannier_plot.x<br>
>> matdyn.x wfck2r.x<br>
>> molecularnexafs.x wfdd.x<br>
>> molecularpdos.x xspectra.x<br>
>><br>
>> Then you should verify that your binaries are linked properly by using<br>
>> otool, which is the linux equivalent of ldd.<br>
>><br>
>> The command to show which shared libraries are linked with this binary<br>
>> use<br>
>> otool -L (in terminal)<br>
>><br>
>> wjid$ otool -L pw.x<br>
>> pw.x:<br>
>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_scalapack_lp64.dylib<br>
>> (compatibility version 0.0.0, current version 0.0.0)<br>
>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_intel_lp64.dylib<br>
>> (compatibility version 0.0.0, current version 0.0.0)<br>
>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_intel_thread.dylib<br>
>> (compatibility version 0.0.0, current version 0.0.0)<br>
>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_core.dylib<br>
>> (compatibility version 0.0.0, current version 0.0.0)<br>
>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_blacs_mpich_lp64.dylib<br>
>> (compatibility version 0.0.0, current version 0.0.0)<br>
>> /usr/lib/libSystem.B.dylib (compatibility version 1.0.0, current version<br>
>> 1252.50.4)<br>
>> /usr/local/bin/mpich-install/lib/libmpifort.12.dylib (compatibility<br>
>> version 14.0.0, current version 14.7.0)<br>
>> /usr/local/bin/mpich-install/lib/libmpi.12.dylib (compatibility version<br>
>> 14.0.0, current version 14.7.0)<br>
>> /usr/local/bin/mpich-install/lib/libpmpi.12.dylib (compatibility version<br>
>> 14.0.0, current version 14.7.0)<br>
>><br>
>> The output shows which MKL and mpich libraries are linked to the pw.x<br>
>> binary.<br>
>><br>
>> Like I said in my previous email, if you have system integrity<br>
>> protection<br>
>> enabled (it is by default) linking to dynamic libraries is disabled by<br>
>> default. These binaries will look like plotrho.x as below:<br>
>><br>
>> wjid$ otool -L plotrho.x<br>
>> plotrho.x:<br>
>> @rpath/libmkl_scalapack_ilp64.dylib (compatibility version 0.0.0,<br>
>> current<br>
>> version 0.0.0)<br>
>> @rpath/libmkl_intel_ilp64.dylib (compatibility version 0.0.0, current<br>
>> version 0.0.0)<br>
>> @rpath/libmkl_intel_thread.dylib (compatibility version 0.0.0, current<br>
>> version 0.0.0)<br>
>> @rpath/libmkl_core.dylib (compatibility version 0.0.0, current version<br>
>> 0.0.0)<br>
>> @rpath/libmkl_blacs_mpich_ilp64.dylib (compatibility version 0.0.0,<br>
>> current version 0.0.0)<br>
>> /usr/lib/libSystem.B.dylib (compatibility version 1.0.0, current version<br>
>> 1252.50.4)<br>
>> /usr/local/bin/mpich-install/lib/libmpifort.12.dylib (compatibility<br>
>> version 14.0.0, current version 14.7.0)<br>
>> /usr/local/bin/mpich-install/lib/libmpi.12.dylib (compatibility version<br>
>> 14.0.0, current version 14.7.0)<br>
>> /usr/local/bin/mpich-install/lib/libpmpi.12.dylib (compatibility version<br>
>> 14.0.0, current version 14.7.0)<br>
>><br>
>> To get around this, you can replace the dynamic link with a static<br>
>> address<br>
>> using install_name_tool command as below. For my setup this looks like<br>
>> the<br>
>> following:<br>
>><br>
>> install_name_tool -change "@rpath@rpath/libmkl_scalapack_ilp64.dylib" "<br>
>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/<br>
>> lib/libmkl_scalapack_lp64.dylib" </Path/To/Binary><br>
>><br>
>> Note that the above command is a one-liner. Repeat this until all of<br>
>> the @rpath/..../ are gone.<br>
>><br>
>> Will DeBenedetti<br>
>> Cornell University<br>
>><br>
>><br>
>><br>
>> On Sat, Sep 21, 2019 at 9:14 PM ??? <<a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a>> wrote:<br>
>><br>
>>> Hi Will,<br>
>>><br>
>>> Thanks for reaching out to me. But, I am really new to QE and do not<br>
>>> understand what files I need to identify. Can you give me more details?<br>
>>><br>
>>> Also, I leave the message, as follows, I got in the end of the ?'make<br>
>>> all'' command. Hope this can help identify the problem.<br>
>>><br>
>>> ld: warning: text-based stub file<br>
>>> /System/Library/Frameworks/OpenDirectory.framework/Versions/A/Frameworks/CFOpenDirectory.framework/Versions/A/CFOpenDirectory.tbd<br>
>>> and library file<br>
>>> /System/Library/Frameworks/OpenDirectory.framework/Versions/A/Frameworks/CFOpenDirectory.framework/Versions/A/CFOpenDirectory<br>
>>> are out of sync. Falling back to library file for linking.<br>
>>> ld: warning: text-based stub file<br>
>>> /System/Library/PrivateFrameworks/APFS.framework/Versions/A/APFS.tbd<br>
>>> and<br>
>>> library file<br>
>>> /System/Library/PrivateFrameworks/APFS.framework/Versions/A/APFS are<br>
>>> out of<br>
>>> sync. Falling back to library file for linking.<br>
>>> ( cd ../../bin ; ln -fs ../GWW/bse/bse_main.x . )<br>
>>><br>
>>> Thank you for considering my request.<br>
>>> Sheng-Chih Lin<br>
>>> <a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a><br>
>>><br>
>>><br>
>>><br>
>>><br>
>>> Will DeBenedetti <<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a>> ? 2019?9?21? ??10:28 ???<br>
>>><br>
>>> Path/To/QE/Binaries<br>
>>><br>
>>><br>
>>> _______________________________________________<br>
>>> Quantum ESPRESSO is supported by MaX<br>
>>> (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX<br>
>> (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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>><br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX<br>
>> (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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><br>
> ------------------------------<br>
><br>
> Message: 3<br>
> Date: Sun, 22 Sep 2019 16:59:04 +0200<br>
> From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
> To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> Subject: Re: [QE-users] Fw: Can we do LDA+U with SOC for FM/AFM<br>
> systems in QE<br>
> Message-ID: <<a href="mailto:5b9787f6-49e2-56f6-de2a-85080cc5f53e@gmail.com" target="_blank">5b9787f6-49e2-56f6-de2a-85080cc5f53e@gmail.com</a>><br>
> Content-Type: text/plain; charset=utf-8; format=flowed<br>
><br>
>><br>
>> I wanted to structure optimization for my system considering both Hub-U<br>
>> and SOC. But I am getting the following error with vc-relax.<br>
>><br>
>> Error in routine force_hub (1):<br>
>> ????? forces in full LDA+U scheme are not yet implemented<br>
><br>
> Dear David,<br>
> if it is not implemented, you have to implement it, or pay someone to do<br>
> it.<br>
><br>
> Regarding the relax converging in one step, you provide no proof that<br>
> you are not starting from the optimum structure already, and you're not<br>
> providing the example to test it. If the problem is that you are<br>
> doubtful, try to run with a different geometry, and see if it moves from<br>
> there.<br>
><br>
> kind regards<br>
><br>
><br>
> --<br>
> Lorenzo Paulatto - Paris<br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 4<br>
> Date: Sun, 22 Sep 2019 23:14:27 +0800(CST)<br>
> From: "zhy" <<a href="mailto:zhy09@mails.jlu.edu.cn" target="_blank">zhy09@mails.jlu.edu.cn</a>><br>
> To: "qe-users" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: [QE-users] QE+Wannier90<br>
> Message-ID: <<a href="mailto:46brb81VgdzLjcG@mails.jlu.edu.cn" target="_blank">46brb81VgdzLjcG@mails.jlu.edu.cn</a>><br>
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><br>
> Message: 5<br>
> Date: Sun, 22 Sep 2019 16:41:31 +0100<br>
> From: TERSOO ATSUE <<a href="mailto:tatsue1203@stu.ui.edu.ng" target="_blank">tatsue1203@stu.ui.edu.ng</a>><br>
> To: zhy <<a href="mailto:zhy09@mails.jlu.edu.cn" target="_blank">zhy09@mails.jlu.edu.cn</a>>, Quantum ESPRESSO users Forum<br>
> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] QE+Wannier90<br>
> Message-ID:<br>
> <<a href="mailto:CA%2BmGmUF1Raw5btc6Rmab6nN0R4kU14wmLGHEEKWewRykHr-eYQ@mail.gmail.com" target="_blank">CA+mGmUF1Raw5btc6Rmab6nN0R4kU14wmLGHEEKWewRykHr-eYQ@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Your <a href="http://pw2wan.in" rel="noreferrer" target="_blank">pw2wan.in</a> file should have the same outdir as that of scf and nscf<br>
> calculations. i.e. './' instead of './scf/'<br>
><br>
> Atsue Tersoo<br>
> PhD student, Department of Physics, University of Ibadan, Nigeria.<br>
><br>
> On Sun, Sep 22, 2019, 4:12 PM zhy <<a href="mailto:zhy09@mails.jlu.edu.cn" target="_blank">zhy09@mails.jlu.edu.cn</a>> wrote:<br>
><br>
>> Dear all,<br>
>> I'm trying to calculate the on-site energy and hopping integral with<br>
>> QE+wannier90 codes. I follow the example in PP/WAN90 folder. I can<br>
>> successfully obtain the results of scf/nscf. But When I ran pw2wannier.x<br>
>> ,<br>
>> I have the following error message:<br>
>><br>
>> Error in routine pw_readfile (1):<br>
>> error opening xml data file<br>
>><br>
>> I don't know how to deal with this problem ,here are my input files:<br>
>> SCF<br>
>> &control<br>
>> calculation = 'scf',<br>
>> prefix='FonC'<br>
>> restart_mode = 'from_scratch'<br>
>> pseudo_dir = './',<br>
>> outdir = './',<br>
>> /<br>
>> &system<br>
>> ibrav=0,<br>
>> nat = 32,<br>
>> ntyp = 3,<br>
>> ecutwfc = 60<br>
>> /<br>
>> &electrons<br>
>> diagonalization = 'david'<br>
>> mixing_mode = 'plain'<br>
>> mixing_beta = 0.7<br>
>> conv_thr = 1.0d-14<br>
>> /<br>
>> ATOMIC_SPECIES<br>
>> C 12.001 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF<br>
>> F 18.998 F.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> CELL_PARAMETERS (angstrom)<br>
>> 48.000000000 0.000000000 0.000000000<br>
>> 0.000000000 20.000000000 0.000000000<br>
>> 0.000000000 0.000000000 4.293155000<br>
>> ATOMIC_POSITIONS (angstrom)<br>
>> C 16.632525610 9.569503948 2.927891272<br>
>> C 16.545259875 9.629176757 1.470576513<br>
>> C 17.850691078 9.585423811 0.754490962<br>
>> C 17.827635231 9.570337507 3.615716314<br>
>> C 19.080218182 9.576439365 2.891004118<br>
>> C 19.062192466 9.584694603 1.456081864<br>
>> C 20.305559560 9.582090847 0.735285100<br>
>> C 20.298541126 9.582092110 3.593817815<br>
>> C 21.539490394 9.583742823 2.873080392<br>
>> C 21.532237250 9.581402390 1.442075124<br>
>> C 22.769711337 9.581834464 0.721157484<br>
>> C 22.765824718 9.583198123 3.582568309<br>
>> C 24.002537847 9.582700549 2.862585777<br>
>> C 23.997462153 9.582700549 1.430569373<br>
>> C 25.234175282 9.583198123 0.710586841<br>
>> C 25.230288663 9.581834464 3.571997666<br>
>> C 26.467762750 9.581402390 2.851080026<br>
>> C 26.460509606 9.583742823 1.420074758<br>
>> C 27.701458874 9.582092110 0.699337335<br>
>> C 27.694440440 9.582090847 3.557870050<br>
>> C 28.937807534 9.584694603 2.837073286<br>
>> C 28.919781818 9.576439365 1.402151032<br>
>> C 30.172364768 9.570337507 0.677438836<br>
>> C 30.149308922 9.585423811 3.538664188<br>
>> C 31.454740125 9.629176757 2.822578637<br>
>> C 31.367474391 9.569503948 1.365263878<br>
>> H 15.683581257 9.629398010 3.455819108<br>
>> H 15.845674242 8.871191822 1.073707384<br>
>> H 32.154325758 8.871191822 3.219447766<br>
>> H 32.316418743 9.629398010 0.837336042<br>
>> F 32.129822432 10.893202999 3.147752934<br>
>> F 15.870177298 10.893202999 1.145402526<br>
>> K_POINTS AUTOMATIC<br>
>> 1 1 11 0 0 0<br>
>><br>
>> NSCF<br>
>> &CONTROL<br>
>> prefix = 'FonC'<br>
>> calculation = 'nscf'<br>
>> pseudo_dir = './'<br>
>> outdir = './'<br>
>> /<br>
>> &SYSTEM<br>
>> ibrav = 0<br>
>> ntyp = 3<br>
>> nat = 32<br>
>> ecutwfc = 80<br>
>> /<br>
>> &ELECTRONS<br>
>> conv_thr = 1.0d-10<br>
>> /<br>
>> ATOMIC_SPECIES<br>
>> C 12.001 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF<br>
>> F 18.998 F.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> CELL_PARAMETERS (angstrom)<br>
>> 48.000000000 0.000000000 0.000000000<br>
>> 0.000000000 20.000000000 0.000000000<br>
>> 0.000000000 0.000000000 4.293155000<br>
>> ATOMIC_POSITIONS (angstrom)<br>
>> C 16.632525610 9.569503948 2.927891272<br>
>> C 16.545259875 9.629176757 1.470576513<br>
>> C 17.850691078 9.585423811 0.754490962<br>
>> C 17.827635231 9.570337507 3.615716314<br>
>> C 19.080218182 9.576439365 2.891004118<br>
>> C 19.062192466 9.584694603 1.456081864<br>
>> C 20.305559560 9.582090847 0.735285100<br>
>> C 20.298541126 9.582092110 3.593817815<br>
>> C 21.539490394 9.583742823 2.873080392<br>
>> C 21.532237250 9.581402390 1.442075124<br>
>> C 22.769711337 9.581834464 0.721157484<br>
>> C 22.765824718 9.583198123 3.582568309<br>
>> C 24.002537847 9.582700549 2.862585777<br>
>> C 23.997462153 9.582700549 1.430569373<br>
>> C 25.234175282 9.583198123 0.710586841<br>
>> C 25.230288663 9.581834464 3.571997666<br>
>> C 26.467762750 9.581402390 2.851080026<br>
>> C 26.460509606 9.583742823 1.420074758<br>
>> C 27.701458874 9.582092110 0.699337335<br>
>> C 27.694440440 9.582090847 3.557870050<br>
>> C 28.937807534 9.584694603 2.837073286<br>
>> C 28.919781818 9.576439365 1.402151032<br>
>> C 30.172364768 9.570337507 0.677438836<br>
>> C 30.149308922 9.585423811 3.538664188<br>
>> C 31.454740125 9.629176757 2.822578637<br>
>> C 31.367474391 9.569503948 1.365263878<br>
>> H 15.683581257 9.629398010 3.455819108<br>
>> H 15.845674242 8.871191822 1.073707384<br>
>> H 32.154325758 8.871191822 3.219447766<br>
>> H 32.316418743 9.629398010 0.837336042<br>
>> F 32.129822432 10.893202999 3.147752934<br>
>> F 15.870177298 10.893202999 1.145402526<br>
>> K_POINTS {crystal_b}<br>
>> 50<br>
>> 0.0000 0.0000 0.0000 0.0200<br>
>> 0.0000 0.0000 0.0200 0.0200<br>
>> 0.0000 0.0000 0.0400 0.0200<br>
>> 0.0000 0.0000 0.0600 0.0200<br>
>> 0.0000 0.0000 0.0800 0.0200<br>
>> 0.0000 0.0000 0.1000 0.0200<br>
>> 0.0000 0.0000 0.1200 0.0200<br>
>> 0.0000 0.0000 0.1400 0.0200<br>
>> 0.0000 0.0000 0.1600 0.0200<br>
>> 0.0000 0.0000 0.1800 0.0200<br>
>> 0.0000 0.0000 0.2000 0.0200<br>
>> 0.0000 0.0000 0.2200 0.0200<br>
>> 0.0000 0.0000 0.2400 0.0200<br>
>> 0.0000 0.0000 0.2600 0.0200<br>
>> 0.0000 0.0000 0.2800 0.0200<br>
>> 0.0000 0.0000 0.3000 0.0200<br>
>> 0.0000 0.0000 0.3200 0.0200<br>
>> 0.0000 0.0000 0.3400 0.0200<br>
>> 0.0000 0.0000 0.3600 0.0200<br>
>> 0.0000 0.0000 0.3800 0.0200<br>
>> 0.0000 0.0000 0.4000 0.0200<br>
>> 0.0000 0.0000 0.4200 0.0200<br>
>> 0.0000 0.0000 0.4400 0.0200<br>
>> 0.0000 0.0000 0.4600 0.0200<br>
>> 0.0000 0.0000 0.4800 0.0200<br>
>> 0.0000 0.0000 0.5000 0.0200<br>
>> 0.0000 0.0000 0.5200 0.0200<br>
>> 0.0000 0.0000 0.5400 0.0200<br>
>> 0.0000 0.0000 0.5600 0.0200<br>
>> 0.0000 0.0000 0.5800 0.0200<br>
>> 0.0000 0.0000 0.6000 0.0200<br>
>> 0.0000 0.0000 0.6200 0.0200<br>
>> 0.0000 0.0000 0.6400 0.0200<br>
>> 0.0000 0.0000 0.6600 0.0200<br>
>> 0.0000 0.0000 0.6800 0.0200<br>
>> 0.0000 0.0000 0.7000 0.0200<br>
>> 0.0000 0.0000 0.7200 0.0200<br>
>> 0.0000 0.0000 0.7400 0.0200<br>
>> 0.0000 0.0000 0.7600 0.0200<br>
>> 0.0000 0.0000 0.7800 0.0200<br>
>> 0.0000 0.0000 0.8000 0.0200<br>
>> 0.0000 0.0000 0.8200 0.0200<br>
>> 0.0000 0.0000 0.8400 0.0200<br>
>> 0.0000 0.0000 0.8600 0.0200<br>
>> 0.0000 0.0000 0.8800 0.0200<br>
>> 0.0000 0.0000 0.9000 0.0200<br>
>> 0.0000 0.0000 0.9200 0.0200<br>
>> 0.0000 0.0000 0.9400 0.0200<br>
>> 0.0000 0.0000 0.9600 0.0200<br>
>> 0.0000 0.0000 0.9800 0.0200<br>
>><br>
>> PW2WAN.in<br>
>> &inputpp<br>
>> outdir = './scf/'<br>
>> prefix = 'FonC'<br>
>> seedname = 'FonC.sa'<br>
>> spin_component = 'none'<br>
>> write_mmn = .true.<br>
>> write_amn = .true.<br>
>> write_unk = .false.<br>
>> wan_mode = 'standalone'<br>
>> /<br>
>><br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX<br>
>> (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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> ------------------------------<br>
><br>
> Message: 6<br>
> Date: Mon, 23 Sep 2019 09:34:58 +0800(CST)<br>
> From: "zhy" <<a href="mailto:zhy09@mails.jlu.edu.cn" target="_blank">zhy09@mails.jlu.edu.cn</a>><br>
> To: "TERSOO ATSUE "<br>
> <<a href="mailto:tatsue1203@stu.ui.edu.ng" target="_blank">tatsue1203@stu.ui.edu.ng</a>>,"Quantum ESPRESSO users <br>
> Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] QE+Wannier90<br>
> Message-ID: <<a href="mailto:46c6M62ZLSzLjcN@mails.jlu.edu.cn" target="_blank">46c6M62ZLSzLjcN@mails.jlu.edu.cn</a>><br>
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><br>
> ------------------------------<br>
><br>
> Message: 7<br>
> Date: Mon, 23 Sep 2019 10:34:17 +0900<br>
> From: Christoph Wolf <wolf.christoph@qns.science><br>
> To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] Convergence of calculating Hubbard parameters<br>
> from DFPT<br>
> Message-ID:<br>
> <<a href="mailto:CAMC_G_76sXZgY7FjnywA_vr1Z6OjxPuMZC2nLO4jVd%2BzXfzubw@mail.gmail.com" target="_blank">CAMC_G_76sXZgY7FjnywA_vr1Z6OjxPuMZC2nLO4jVd+zXfzubw@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Dear Gaoxue,<br>
><br>
> I cannot see the attached output but I was wondering what range of alpha<br>
> you were using? In my experience small alpha ranges give very reliable<br>
> linear responses and they do not change the resulting U by more than the<br>
> uncertainty from inversion.<br>
><br>
> HTH!<br>
> Chris<br>
><br>
> --<br>
> Postdoctoral Researcher<br>
> Center for Quantum Nanoscience, Institute for Basic Science<br>
> Ewha Womans University, Seoul, South Korea<br>
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> ------------------------------<br>
><br>
> Message: 8<br>
> Date: Mon, 23 Sep 2019 10:14:12 +0800<br>
> From: ??? <<a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a>><br>
> To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] Error during compilation in the step of make<br>
> all command<br>
> Message-ID: <<a href="mailto:93E029C2-7122-4E94-9BED-74653E176655@ntu.edu.tw" target="_blank">93E029C2-7122-4E94-9BED-74653E176655@ntu.edu.tw</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Dear Will,<br>
><br>
> Thanks so much for your help. Using the virtual environment by anaconda,<br>
> now I can run the overall test system smoothly, despite some failed tests.<br>
><br>
> Thank you for considering my request.<br>
> Sheng-Chih Lin<br>
> <a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a><br>
><br>
><br>
><br>
><br>
>> Will DeBenedetti <<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a>> ? 2019?9?22? ??8:11 ???<br>
>><br>
>> Hi Sheng-Chinh,<br>
>><br>
>> I also recall having this error at some point. Usually 99.99% of these<br>
>> errors have to do with PATH variables being incorrectly set. For a<br>
>> number of reasons, I do not use the Python that ships with Macs, I<br>
>> instead use virtual environments using Anaconda (not an endorsement,<br>
>> just a much painless way of using software that Apple will soon<br>
>> deprecate). I was able to get the test suite running by creating a<br>
>> virtual environment using Python 2.7.something and activating this<br>
>> environment using condo activate name_of_environment<br>
>><br>
>> As per the documentation you will to run make run-tests-foo, then the<br>
>> tests will run serially or in parallel. Keep in mind only PW, CP, PH,<br>
>> and EPW binaries are supported. Make sure you have statically lined<br>
>> these four binaries as per my previous message and verify using otool -L<br>
>> otherwise the tests will crash. I have a 4-core processor and the tests<br>
>> took quite some time running in parallel on the Intel compiler suite.<br>
>> Running on gFortran will be slower.<br>
>><br>
>> Will DeBenedetti<br>
>><br>
>><br>
>><br>
>> On Sun, Sep 22, 2019 at 2:03 AM ??? <<a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a><br>
>> <mailto:<a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a>>> wrote:<br>
>> Hi Will,<br>
>><br>
>> Thanks so much for the info. I?ve checked libraries of pw.x and it seems<br>
>> good for them with static addresses. So, I carried out calculations,<br>
>> such as scf and vc_relax, and they worked smoothly. Thus, I think the<br>
>> absence of messages I mentioned in previous e-mail was caused by some of<br>
>> the bins having dynamic addresses. And it could be fixed by replacing<br>
>> their addresses.<br>
>><br>
>> Besides, when I ran test files (make run-tests-pw-serial) in the<br>
>> file--test-suite, the system showed the message below.<br>
>><br>
>> env: python2: No such file or directory<br>
>> make: *** [run-tests-pw-serial] Error 127<br>
>><br>
>> I?ve tried several ways to address it. I checked the installation of<br>
>> python2 and its version was 2.7.16. Besides, I also made a symbolic link<br>
>> to direct the system to the location of python 2.7 using the command as<br>
>> follows, but still no joy. Have you ever experienced the situation?<br>
>><br>
>> ln -s /opt/local/bin/python2.7<br>
>> /Users/hayashikiyoshisatoshi/Desktop/q-e-qe-6.4.1/q-e-qe-6.4.1/test-suite/python2<br>
>><br>
>><br>
>> Thank you for considering my request.<br>
>> Sheng-Chih Lin<br>
>> <a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a> <mailto:<a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a>><br>
>><br>
>><br>
>><br>
>><br>
>>> Will DeBenedetti <<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a> <mailto:<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a>>> ?<br>
>>> 2019?9?22? ??9:52 ???<br>
>>><br>
>>> Hi Sheng-Chinh,<br>
>>><br>
>>> Have you looked to see if you have made QE binaries? These will be in<br>
>>> the /qe/bin On my machine these are located here: /Users/wjid/qe/bin<br>
>>><br>
>>> Using ls shows the following after running `make all`:<br>
>>><br>
>>> wjid$ ls<br>
>>> alpha2f.x neb.x<br>
>>> average.x open_grid.x<br>
>>> band.eps path_interpolation.x<br>
>>> bands.x ph.x<br>
>>> bse_main.x phcg.x<br>
>>> cell2ibrav.x plan_avg.x<br>
>>> cp.x plotband.x<br>
>>> dist.x plotproj.x<br>
>>> dos.x plotrho.x<br>
>>> dynmat.x pmw.x<br>
>>> epa.x pp.x<br>
>>> epsilon.x ppacf.x<br>
>>> ev.x projwfc.x<br>
>>> fd.x pw.x<br>
>>> fd_ef.x pw2bgw.x<br>
>>> fd_ifc.x pw2critic.x<br>
>>> fermi_proj.x pw2gw.x<br>
>>> fermi_velocity.x pw2wannier90.x<br>
>>> fqha.x pw4gww.x<br>
>>> fs.x pwcond.x<br>
>>> generate_rVV10_kernel_table.x pwi2xsf.x<br>
>>> generate_vdW_kernel_table.x q2qstar.x<br>
>>> gww.x q2r.x<br>
>>> gww_fit.x q2trans.x<br>
>>> head.x q2trans_fd.x<br>
>>> hp.x simple.x<br>
>>> ibrav2cell.x simple_bse.x<br>
>>> initial_state.x simple_ip.x<br>
>>> iotk spectra_correction.x<br>
>>> iotk.x sumpdos.x<br>
>>> iotk_print_kinds.x turbo_davidson.x<br>
>>> kpoints.x turbo_eels.x<br>
>>> lambda.x turbo_lanczos.x<br>
>>> ld1.x turbo_spectrum.x<br>
>>> manycp.x wannier_ham.x<br>
>>> manypw.x wannier_plot.x<br>
>>> matdyn.x wfck2r.x<br>
>>> molecularnexafs.x wfdd.x<br>
>>> molecularpdos.x xspectra.x<br>
>>><br>
>>> Then you should verify that your binaries are linked properly by using<br>
>>> otool, which is the linux equivalent of ldd.<br>
>>><br>
>>> The command to show which shared libraries are linked with this binary<br>
>>> use otool -L (in terminal)<br>
>>><br>
>>> wjid$ otool -L pw.x<br>
>>> pw.x:<br>
>>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_scalapack_lp64.dylib<br>
>>> (compatibility version 0.0.0, current version 0.0.0)<br>
>>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_intel_lp64.dylib<br>
>>> (compatibility version 0.0.0, current version 0.0.0)<br>
>>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_intel_thread.dylib<br>
>>> (compatibility version 0.0.0, current version 0.0.0)<br>
>>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_core.dylib<br>
>>> (compatibility version 0.0.0, current version 0.0.0)<br>
>>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_blacs_mpich_lp64.dylib<br>
>>> (compatibility version 0.0.0, current version 0.0.0)<br>
>>> /usr/lib/libSystem.B.dylib (compatibility version 1.0.0, current<br>
>>> version 1252.50.4)<br>
>>> /usr/local/bin/mpich-install/lib/libmpifort.12.dylib (compatibility<br>
>>> version 14.0.0, current version 14.7.0)<br>
>>> /usr/local/bin/mpich-install/lib/libmpi.12.dylib (compatibility<br>
>>> version 14.0.0, current version 14.7.0)<br>
>>> /usr/local/bin/mpich-install/lib/libpmpi.12.dylib (compatibility<br>
>>> version 14.0.0, current version 14.7.0)<br>
>>><br>
>>> The output shows which MKL and mpich libraries are linked to the pw.x<br>
>>> binary.<br>
>>><br>
>>> Like I said in my previous email, if you have system integrity<br>
>>> protection enabled (it is by default) linking to dynamic libraries is<br>
>>> disabled by default. These binaries will look like plotrho.x as below:<br>
>>><br>
>>> wjid$ otool -L plotrho.x<br>
>>> plotrho.x:<br>
>>> @rpath/libmkl_scalapack_ilp64.dylib (compatibility version 0.0.0,<br>
>>> current version 0.0.0)<br>
>>> @rpath/libmkl_intel_ilp64.dylib (compatibility version 0.0.0, current<br>
>>> version 0.0.0)<br>
>>> @rpath/libmkl_intel_thread.dylib (compatibility version 0.0.0, current<br>
>>> version 0.0.0)<br>
>>> @rpath/libmkl_core.dylib (compatibility version 0.0.0, current version<br>
>>> 0.0.0)<br>
>>> @rpath/libmkl_blacs_mpich_ilp64.dylib (compatibility version 0.0.0,<br>
>>> current version 0.0.0)<br>
>>> /usr/lib/libSystem.B.dylib (compatibility version 1.0.0, current<br>
>>> version 1252.50.4)<br>
>>> /usr/local/bin/mpich-install/lib/libmpifort.12.dylib (compatibility<br>
>>> version 14.0.0, current version 14.7.0)<br>
>>> /usr/local/bin/mpich-install/lib/libmpi.12.dylib (compatibility<br>
>>> version 14.0.0, current version 14.7.0)<br>
>>> /usr/local/bin/mpich-install/lib/libpmpi.12.dylib (compatibility<br>
>>> version 14.0.0, current version 14.7.0)<br>
>>><br>
>>> To get around this, you can replace the dynamic link with a static<br>
>>> address using install_name_tool command as below. For my setup this<br>
>>> looks like the following:<br>
>>><br>
>>> install_name_tool -change "@rpath@rpath/libmkl_scalapack_ilp64.dylib"<br>
>>> "/opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_scalapack_lp64.dylib"<br>
>>> </Path/To/Binary><br>
>>><br>
>>> Note that the above command is a one-liner. Repeat this until all of<br>
>>> the @rpath/..../ are gone.<br>
>>><br>
>>> Will DeBenedetti<br>
>>> Cornell University<br>
>>><br>
>>><br>
>>><br>
>>> On Sat, Sep 21, 2019 at 9:14 PM ??? <<a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a><br>
>>> <mailto:<a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a>>> wrote:<br>
>>> Hi Will,<br>
>>><br>
>>> Thanks for reaching out to me. But, I am really new to QE and do not<br>
>>> understand what files I need to identify. Can you give me more details?<br>
>>><br>
>>> Also, I leave the message, as follows, I got in the end of the ?'make<br>
>>> all'' command. Hope this can help identify the problem.<br>
>>><br>
>>> ld: warning: text-based stub file<br>
>>> /System/Library/Frameworks/OpenDirectory.framework/Versions/A/Frameworks/CFOpenDirectory.framework/Versions/A/CFOpenDirectory.tbd<br>
>>> and library file<br>
>>> /System/Library/Frameworks/OpenDirectory.framework/Versions/A/Frameworks/CFOpenDirectory.framework/Versions/A/CFOpenDirectory<br>
>>> are out of sync. Falling back to library file for linking.<br>
>>> ld: warning: text-based stub file<br>
>>> /System/Library/PrivateFrameworks/APFS.framework/Versions/A/APFS.tbd<br>
>>> and library file<br>
>>> /System/Library/PrivateFrameworks/APFS.framework/Versions/A/APFS are<br>
>>> out of sync. Falling back to library file for linking.<br>
>>> ( cd ../../bin ; ln -fs ../GWW/bse/bse_main.x . )<br>
>>><br>
>>> Thank you for considering my request.<br>
>>> Sheng-Chih Lin<br>
>>> <a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a> <mailto:<a href="mailto:r03223130@ntu.edu.tw" target="_blank">r03223130@ntu.edu.tw</a>><br>
>>><br>
>>><br>
>>><br>
>>><br>
>>>> Will DeBenedetti <<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a> <mailto:<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a>>> ?<br>
>>>> 2019?9?21? ??10:28 ???<br>
>>>><br>
>>>> Path/To/QE/Binaries<br>
>>><br>
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><br>
<br>
<br>
Mayuri Bora<br>
Researh Scholar<br>
Advanced Functional Material Laboratory<br>
Tezpur University<br>
Napaam<br>
<a href="http://www.tezu.ernet.in/afml/" rel="noreferrer" target="_blank">http://www.tezu.ernet.in/afml/</a><br>
<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>