Dear GAO Zhe Thanks for the help. I apply some changes in FFFlags and FC and compiles succesfully.
Muhammad Zafar PhD Scholar Department of Physics The Islamia University of Bahawalpur,Pakistan --- On Tue, 7/26/11, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote: From: pw_forum-request at pwscf.org <[email protected]> Subject: Pw_forum Digest, Vol 49, Issue 68 To: pw_forum at pwscf.org Date: Tuesday, July 26, 2011, 12:20 PM Send Pw_forum mailing list submissions to ??? pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit ??? http://www.democritos.it/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to ??? pw_forum-request at pwscf.org You can reach the person managing the list at ??? pw_forum-owner at pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: ???1. Re: Warnings And Errors in Compilation of QHA...... (GAO Zhe) ???2. occupancy of the state from PDOS calculation (Tram Bui) ???3. (no subject) (Vi Vo) ???4. (no subject) (bhabya sahoo) ???5. Re: (no subject) (bhabya sahoo) ???6. Re: (no subject) (Lorenzo Paulatto) ???7. Re: (no subject) (Lorenzo Paulatto) ---------------------------------------------------------------------- Message: 1 Date: Mon, 25 Jul 2011 20:07:37 +0800 (CST) From: "GAO Zhe" <[email protected]> Subject: Re: [Pw_forum] Warnings And Errors in Compilation of ??? QHA...... To: "PWSCF Forum" <pw_forum at pwscf.org> Message-ID: <3f7402f9.f9b4.13161317a25.Coremail.flux_ray12 at 163.com> Content-Type: text/plain; charset="gbk" I think your problem is caused by the lack of libraries for compiling. You may not run the binary executable files before solving dependent problem, even others copy binary files to you. Please check whether you have libm.so.? in your /usr/lib (32bit) or /usr/lib64 (64bit), or you can use command "yum install libm.so.*"(run it as root) in terminate. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-25 19:05:33,"zafar rasheed" <zafartariq2003 at yahoo.com> wrote: Dear All I try best to compile QHA but can not create *.x files. Now I have fedora core 14. Will any body help me. I think that QHA has some deleted routines. I have such type of warnings. If Some one has complete QHA then please send it to me. Thanking in anticipation [zafar at localhost QHA]$ ./Compile gfortran -O3 -ffast-math -fno-f2c -c? tetra.f gfortran -O3 -ffast-math -fno-f2c -c? k_brillouin.f gfortran -O3 -ffast-math -fno-f2c -c? generate_tetra.f gfortran -O3 -ffast-math -fno-f2c -c? det3.f gfortran -O3 -ffast-math -fno-f2c -c? det4.f gfortran -static -o tetra.x tetra.o k_brillouin.o generate_tetra.o? det3.o det4.o? /usr/bin/ld: cannot find -lm /usr/bin/ld: cannot find -lc collect2: ld returned 1 exit status make: *** [tetra] Error 1 gfortran -O3 -ffast-math -fno-f2c? -c? Debye.f90 Debye.f90:144.8: ? ???do T = T_low_start, T_low, T_low_delta ? ? ? ? 1 Warning: Deleted feature: Loop variable at (1) must be integer Debye.f90:144.11: ? ???do T = T_low_start, T_low, T_low_delta ? ? ? ? ???1 Warning: Deleted feature: Start expression in DO loop at (1) must be integer Debye.f90:144.24: ? ???do T = T_low_start, T_low, T_low_delta ? ? ? ? ? ? ? ? ? ? ? ? 1 Warning: Deleted feature: End expression in DO loop at (1) must be integer Debye.f90:144.31: ? ???do T = T_low_start, T_low, T_low_delta ? ? ? ? ? ? ? ? ? ? ? ? ? ? ???1 Warning: Deleted feature: Step expression in DO loop at (1) must be integer Debye.f90:177.4: do T = T_low+5, T_high, T_high_delta ? ? 1 Warning: Deleted feature: Loop variable at (1) must be integer Debye.f90:177.7: do T = T_low+5, T_high, T_high_delta ? ? ???1 Warning: Deleted feature: Start expression in DO loop at (1) must be integer Debye.f90:177.16: do T = T_low+5, T_high, T_high_delta ? ? ? ? ? ? ? ? 1 Warning: Deleted feature: End expression in DO loop at (1) must be integer Debye.f90:177.24: do T = T_low+5, T_high, T_high_delta ? ? ? ? ? ? ? ? ? ? ? ? 1 Warning: Deleted feature: Step expression in DO loop at (1) must be integer gfortran -O3 -ffast-math -fno-f2c -c? Debye_T.f gfortran -O3 -ffast-math -fno-f2c -c? debye3.f gfortran -O3 -ffast-math -fno-f2c -c? cheval.f gfortran -O3 -ffast-math -fno-f2c -c? d1mach.f gfortran -static -o Debye.x Debye.o Debye_T.o debye3.o cheval.o d1mach.o /usr/bin/ld: cannot find -lm /usr/bin/ld: cannot find -lc collect2: ld returned 1 exit status make: *** [Debye_x] Error 1 gfortran -O3 -ffast-math -fno-f2c -c? Mean_square_displacement.f90 Mean_square_displacement.f90:162.7: ? ? do T=T_start,T_end,T_delta ? ? ???1 Warning: Deleted feature: Loop variable at (1) must be integer gfortran -static -o Mean_square_displacement.x Mean_square_displacement.o? /usr/bin/ld: cannot find -lm /usr/bin/ld: cannot find -lc collect2: ld returned 1 exit status make: *** [MSD] Error 1 ln: creating symbolic link `tetra.x': File exists ln: creating symbolic link `phonon_dos.x': File exists ln: creating symbolic link `Debye.x': File exists ln: creating symbolic link `Atom_projected_properties.x': File exists ln: creating symbolic link `F_QHA.x': File exists ln: creating symbolic link `Ghost_DOS.x': File exists ln: creating symbolic link `Partial_phonon_DOS.x': File exists ln: creating symbolic link `Mean_square_displacement.x': File exists ln: creating symbolic link `atom_info.x': File exists Muhammad Zafar PhD Scholar Department of Physics The Islamia University of Bahawalpur,Pakistan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110725/963baf91/attachment-0001.htm ------------------------------ Message: 2 Date: Mon, 25 Jul 2011 13:00:38 -0600 From: Tram Bui <[email protected]> Subject: [Pw_forum] occupancy of the state from PDOS calculation To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <CANzxBn8TgpnptyLPSTnTZOq2v57aa1NNkX1qXGwSgsQ-Uj+VpQ at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Dear Everyone, ? ? From the PDOS calculation (projwfc.x), can we find the occupancy of the state? Also, can we run for ionization energy calculation from pdos? Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110725/818d24bf/attachment-0001.htm ------------------------------ Message: 3 Date: Mon, 25 Jul 2011 16:31:57 -0700 (PDT) From: Vi Vo <[email protected]> Subject: [Pw_forum] (no subject) To: pwscf <pw_forum at pwscf.org> Message-ID: ??? <1311636717.59460.YahooMailRC at web114512.mail.gq1.yahoo.com> Content-Type: text/plain; charset="us-ascii" Dear All, I was doing a test calculation for CuO and got a message: "? ???WARNING: atomic wfc #? 6 for atom type 1 has zero norm ? ???WARNING: atomic wfc #? 6 for atom type 2 has zero norm ? ???WARNING: atomic wfc #? 2 for atom type 3 has zero norm ? ???WARNING: atomic wfc #? 4 for atom type 3 has zero norm ? ???WARNING: atomic wfc #? 5 for atom type 3 has zero norm The norm of the wfc is zero.? Why does it happen?? Does it depend on the? pseudo potential used?? Can a gipaw pp be used with pw.x? (I download the pp from QE pps). Thank you very much in advance, Vi University of Houston -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110725/783c670f/attachment-0001.htm ------------------------------ Message: 4 Date: Tue, 26 Jul 2011 12:23:17 +0530 From: bhabya sahoo <[email protected]> Subject: [Pw_forum] (no subject) To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <CAJVAAvDJU=6q8QZk4g2cyOH=q2akf=CrpKQO5CyZgPuz9Yeajg at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" why xspectra.x is not coming in bin directory of quantum espresso code but others are compiling fine . version 4.3 of quantum espresso code sothat the example is not running bd sahoo reserch scolar mumbai -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110726/658ce961/attachment-0001.htm ------------------------------ Message: 5 Date: Tue, 26 Jul 2011 12:35:43 +0530 From: bhabya sahoo <[email protected]> Subject: Re: [Pw_forum] (no subject) To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <CAJVAAvByLoBjLg32mgu64tw_shrbFSU3fBe7RCxBWvEjryX=Sw at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" On Tue, Jul 26, 2011 at 12:23 PM, bhabya sahoo <bdslipun at gmail.com> wrote: > why xspectra.x is not coming in bin directory of quantum espresso code > but others are compiling fine . > version 4.3 of quantum espresso code > sothat the example is not running > > > > > > > > > > > > > > > > > > > > > > > > > > > bd sahoo reserch scolar > mumbai > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110726/141871ed/attachment-0001.htm ------------------------------ Message: 6 Date: Tue, 26 Jul 2011 09:16:40 +0200 From: "Lorenzo Paulatto" <[email protected]> Subject: Re: [Pw_forum] (no subject) To: "PWSCF Forum" <pw_forum at pwscf.org> Message-ID: <op.vy7s52ar5jfbqb at paulax> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes In data 26 luglio 2011 alle ore 01:31:57, Vi Vo <vovi47 at yahoo.com> ha? scritto: > I was doing a test calculation for CuO and got a message: > "? ???WARNING: atomic wfc #? 6 for atom type 1 has zero norm >? ? ? WARNING: atomic wfc #? 6 for atom type 2 has zero norm >? ? ? WARNING: atomic wfc #? 2 for atom type 3 has zero norm >? ? ? WARNING: atomic wfc #? 4 for atom type 3 has zero norm >? ? ? WARNING: atomic wfc #? 5 for atom type 3 has zero norm > > The norm of the wfc is zero.? Why does it happen?? Does it depend on? > the? pseudo It is not the wfc, but the atomic wfc. Unless you are doing an lda+U? calculation yo ucan safely ignore the warning. best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www:???http://www-int.impmc.upmc.fr/~paulatto/ mail:? 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 ------------------------------ Message: 7 Date: Tue, 26 Jul 2011 09:19:09 +0200 From: "Lorenzo Paulatto" <[email protected]> Subject: Re: [Pw_forum] (no subject) To: "PWSCF Forum" <pw_forum at pwscf.org> Message-ID: <op.vy7s97uq5jfbqb at paulax> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes In data 26 luglio 2011 alle ore 08:53:17, bhabya sahoo? <bdslipun at gmail.com> ha scritto: > why xspectra.x is not coming in bin directory of quantum espresso code > but others are compiling fine . > version 4.3 of quantum espresso code > sothat the example is not running Xspectra is not included in "make all", you need to type explicitly "make? xspectra" in the QE root directory in order to compile it. best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www:???http://www-int.impmc.upmc.fr/~paulatto/ mail:? 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 49, Issue 68 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110726/b4eb4404/attachment-0001.htm
