Dear Zafar, I am happy that you got QHA compiled. And thanks Gao, too.
Please do not use a Digest for Subject, use more appropriate one. Bests, Eyvaz ? ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: zafar rasheed <[email protected]> To: pw_forum at pwscf.org Sent: Tuesday, July 26, 2011 11:39 AM Subject: Re: [Pw_forum] Pw_forum Digest, Vol 49, Issue 68 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 <pw_forum-request at pwscf.org> >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" <flux_ray12 at 163.com> >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 <trambui at u.boisestate.edu> >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 <vovi47 at yahoo.com> >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 <bdslipun at gmail.com> >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 <bdslipun at gmail.com> >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" <lorenzo.paulatto at impmc.upmc.fr> >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" <lorenzo.paulatto at impmc.upmc.fr> >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 >**************************************** > _______________________________________________ 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/20110728/2b1b9444/attachment-0001.htm
