[Pw_forum] the problem about phonon band calculation
Thank you very much for your suggestions. Best sishes. At 2013-05-21 20:42:04,"Ben Palmer" wrote: I think you have to relax the crystal before the phonon calculation. You can relax them in quantum espresso so I don't think you'd need to use CASTEP or another code, you can do it with PWscf. Can you help me? Thank you very much ! ? 2013-05-21 16:54:34?"Paolo Giannozzi" ??? >On Tue, 2013-05-21 at 10:29 +0800, ??? wrote: > >> Why no answers?? > >maybe because your questions are either too generic or too confused >or written in too bad English? and nobody has time to waste answering >ill-posed questions? > >P. > >> At 2013-05-18 22:04:41,"???" <18733462676 at 163.com> wrote: >> Dear all, >> When I calculate the phonon band,there are some >> questions ,I want some help fro yours, >> The questions are followed as bellow, >> 1,Before the phonon calculation , must the lattice >> parameters be relaxed ? Can I use the crystal parameters >> fully relaxed by other software,e.g ,CASTEP code? or the >> lattice parameter of experimental? >> 2.I want to know whether the frequency at gamma is hard to >> calculate to be preferable(ideal)? >> 3.What are the common questions about phonon band calculation? >> Finally,I am looking forward to the calculational experience >> from you to get the ideal phonon band plot.e,g,the setting of >> parameter in code, >> Thank you very much , >> best wishes. >> >> >> ?? >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > >-- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum ?? ___ Pw_forum mailing list Pw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/986e791b/attachment.html
[Pw_forum] Installation problem
> Dear all, > > My administrator just installed gfortran44 (version 4.4), which is > somewhat newer than 4.1.2. As Axel pointed out it is still outdated and in worse case may not work. >From QE user guide "Using gfortran v.4.4 (after May 27, 2009) and 4.5 (after May 5, 2009) can produce wrong results, unless the environment variable GFORTRAN_UNBUFFERED_ALL=1 is set. Newer 4.4/4.5 versions (later than April 2010) should be OK" So it will be better if can ask your sysadmin to install latest gcc compilers. > However, I don't he removed the 4.1.2 compiler. When I > ran ./configure, it seemed that QE still recognized the 4.1.2 one instead > of the 4.4 one. So in the case of two or more fortran compilers, what > should one do to make QE realize that the newest version should be used? > To override path suppose your installation directory is /opt/gcc.4.7.0/ Now you can add the following two lines to your .bashrc file *** CORRECTED *** export PATH='/opt/gcc-4.7.0/bin':$PATH export LD_LIBRARY_PATH='/opt/gcc-4.7.0/lib':$LD_LIBRARY_PATH to check (if path is correct) which gfortran which gcc should point to above path. Surender
[Pw_forum] Installation problem
> Dear all, > > My administrator just installed gfortran44 (version 4.4), which is > somewhat newer than 4.1.2. As Axel pointed out it is still outdated and in worse case may not work from QE user guide "Using gfortran v.4.4 (after May 27, 2009) and 4.5 (after May 5, 2009) can produce wrong results, unless the environment variable GFORTRAN_UNBUFFERED_ALL=1 is set. Newer 4.4/4.5 versions (later than April 2010) should be OK" So it will be better if can ask your sysadmin to install latest gcc compilers. > However, I don't he removed the 4.1.2 compiler. When I > ran ./configure, it seemed that QE still recognized the 4.1.2 one instead > of the 4.4 one. So in the case of two or more fortran compilers, what > should one do to make QE realize that the newest version should be used? > To override path suppose your installation directory is /opt/gcc.4.7.0/ Now you can add the following two lines to your .bashrc file export PATH='/opt/gcc-4.7.0':$PATH export LD_LIBRARY_PATH='/opt/gcc-4.7.0':$LD_LIBRARY_PATH to check (if path is correct) which gfortran which gcc should point to above path. Surender
[Pw_forum] reusing wfc/charge density for nscf calculation with different total charge
Dear all, I'm trying to use one of the methods to improve the band gaps (e.g. see Gaiduk, Firaha, Staroverov, PRL 108, 253005). The method requires the scf calculation for the charged system followed by the nscf calculations for the neutral system, but starting with the wavefunction/charge density obtained for the charged system. However, when PW (with the input for nscf calculations for neutral system) tries to read the wavefunction/charge density for the charged system it crashes, because the expected charge is different from the one deduced from the wfc files. So my question is: is it possible to do this trick in QE at all - to use the wfc/density converged for the charged system for the nscf calculations with the neutral system? Thank you in advance, Alexey -- Dr. Alexey V. Akimov Postdoctoral Research Associate Department of Chemistry University of Rochester aakimov_guest at z.rochester.edu
[Pw_forum] the problem about phonon band calculation
Can you help me? Thank you very much ! ? 2013-05-21 16:54:34?"Paolo Giannozzi" ??? >On Tue, 2013-05-21 at 10:29 +0800, ??? wrote: > >> Why no answers?? > >maybe because your questions are either too generic or too confused >or written in too bad English? and nobody has time to waste answering >ill-posed questions? > >P. > >> At 2013-05-18 22:04:41,"???" <18733462676 at 163.com> wrote: >> Dear all, >> When I calculate the phonon band,there are some >> questions ,I want some help fro yours, >> The questions are followed as bellow, >> 1,Before the phonon calculation , must the lattice >> parameters be relaxed ? Can I use the crystal parameters >> fully relaxed by other software,e.g ,CASTEP code? or the >> lattice parameter of experimental? >> 2.I want to know whether the frequency at gamma is hard to >> calculate to be preferable(ideal)? >> 3.What are the common questions about phonon band calculation? >> Finally,I am looking forward to the calculational experience >> from you to get the ideal phonon band plot.e,g,the setting of >> parameter in code, >> Thank you very much , >> best wishes. >> >> >> ?? >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > >-- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/d476a86b/attachment.html
[Pw_forum] Installation problem
On Tue, May 21, 2013 at 8:07 PM, Ben Palmer wrote: > Hi Yantao, > > Also you may qualify for the intel compiler: > > http://software.intel.com/en-us/non-commercial-software-development *very* unlikely. the intel web site explains in great detail that using the non-commercial version for research work is not allowed. you need an academic license. the fact that Q-E is open source doesn't change a thing about this. you qualify, if you use the non-commercial license for *developing* non-commercial software *in your free time*. that is it. axel. > > Ben > > Hi Axel, > > Thank you for your reply. But can you be more specific about how to override > the compilers? In the User's Guide, the most relevant thing I could find was > to modify some environment variables. But in the environment_variables.txt, > I only found something about path setting, wget, parallelism, and image > parallelization, none of which seems to be relevant to overriding the > compilers. > > Thanks you, > Yantao > > > On Tue, May 21, 2013 at 9:53 AM, Axel Kohlmeyer wrote: >> >> On Tue, May 21, 2013 at 6:45 PM, Yantao Wu wrote: >> > Dear all, >> > >> > My administrator just installed gfortran44 (version 4.4), which is >> > somewhat >> > newer than 4.1.2. However, I don't he removed the 4.1.2 compiler. When I >> > ran >> >> it is outdated just as well. gcc-4.7 is current and will soon be >> succeeded by gcc-4.8 >> >> > ./configure, it seemed that QE still recognized the 4.1.2 one instead of >> > the >> > 4.4 one. So in the case of two or more fortran compilers, what should >> > one do >> > to make QE realize that the newest version should be used? >> >> follow the installation instructions. they explain how to override the >> compiler. >> axel. >> >> >> > Thanks for your time, >> > Yantao Wu, >> > Undergraduate Student >> > Physics and Chemistry, HMC'15 >> > >> > >> > On Mon, May 20, 2013 at 9:47 PM, Yantao Wu wrote: >> >> >> >> Thank you very much, Surender. (I want to bake you cookies! ) I ran >> >> ./configure again and it seems that I'm using gfortran-4.1.2 as well. >> >> >> >> Yantao >> >> >> >> >> >> On Mon, May 20, 2013 at 2:41 PM, Surender >> >> wrote: >> >>> >> >>> Hi, >> >>> I had a similar problem with GNU Fortran 4.1.2 compiler, and if you >> >>> are >> >>> using gfortran version < 4.5 then most probably its the compiler >> >>> issue.Now >> >>> either you can use a newer version gfortran or compile your code with >> >>> Intel non-commercial compilers. >> >>> >> >>> Moreover, you can search pw-forum and may be you can find a better >> >>> answer. >> >>> >> >>> http://www.democritos.it/cgi-bin/htsearch?words= >> >>> >> >>> Surender >> >>> IIT Bombay >> >>> >> >>> > Hi all, >> >>> > >> >>> > When I ran example01 in PW, the following error resulted: >> >>> > >> >>> > >> >>> > >> >>> > >> >>> > # FROM IOTK LIBRARY, VERSION 1.2.0 >> >>> > # UNRECOVERABLE ERROR (ierr=1) >> >>> > # ERROR IN: iotk_scan_end (iotk_scan.f90:241) >> >>> > # CVS Revision: 1.23 >> >>> > # foundl >> >>> > # ERROR IN: iotk_close_read (iotk_files.f90:746) >> >>> > # CVS Revision: 1.20 >> >>> > >> >>> > >> >>> > >> >>> > >> >>> > Does anyone know what this is referring to? >> >>> > Thanks. >> >>> > >> >>> > >> >>> > On Mon, May 20, 2013 at 1:04 PM, Paolo Giannozzi >> >>> > wrote: >> >>> > >> >>> >> On Mon, 2013-05-20 at 11:34 -0700, Yantao Wu wrote: >> >>> >> >> >>> >> > wouldn't this imply an error in the source files, which I'm sure >> >>> >> > most people didn't encounter. Does anyone know why? >> >>> >> >> >>> >> some compilers are more picky than others. In this case, I do not >> >>> >> see >> >>> >> anything wrong in the syntax, so maybe your compiler has been too >> >>> >> picky >> >>> >> >> >>> >> P. >> >>> >> >> >>> >> > >> >>> >> > >> >>> >> > Thanks >> >>> >> > >> >>> >> > >> >>> >> > On Mon, May 20, 2013 at 10:38 AM, Surender >> >>> >> > >> >>> >> > wrote: >> >>> >> > Hi Yantao Wu >> >>> >> > >> >>> >> > May be you need to put a space between ENDIF and & >> >>> >> > then do make clean and recompile the code >> >>> >> > >> >>> >> > Surender >> >>> >> > IIT Bombay, India >> >>> >> > >> >>> >> > > Dear QE users, >> >>> >> > > >> >>> >> > > Recently I reinstalled QE-5.0.2 on my computer, but the >> >>> >> > following error >> >>> >> > > message resulted: >> >>> >> > > >> >>> >> > > " >> >>> >> > > gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN >> >>> >> > -D__STD_F95 >> >>> >> > -D__FFTW >> >>> >> > > -I../include -I../../iotk/src -I../../Modules -I. -c >> >>> >> > exx.f90 >> >>> >> > > In file exx.f90:1547 >> >>> >> > > >> >>> >> > > ENDIF& >>
[Pw_forum] Installation problem
On Tue, May 21, 2013 at 7:40 PM, Yantao Wu wrote: > Hi Axel, > > Thank you for your reply. But can you be more specific about how to override > the compilers? In the User's Guide, the most relevant thing I could find was > to modify some environment variables. But in the environment_variables.txt, > I only found something about path setting, wget, parallelism, and image > parallelization, none of which seems to be relevant to overriding the > compilers. a) this is a linux/unix question. find somebody local that knows that b) the environment_variables.txt file has nothing to do with it and the docs are very specific. if you don't understand them, find somebody local to "translate" them to you. axel. > > Thanks you, > Yantao > > > On Tue, May 21, 2013 at 9:53 AM, Axel Kohlmeyer wrote: >> >> On Tue, May 21, 2013 at 6:45 PM, Yantao Wu wrote: >> > Dear all, >> > >> > My administrator just installed gfortran44 (version 4.4), which is >> > somewhat >> > newer than 4.1.2. However, I don't he removed the 4.1.2 compiler. When I >> > ran >> >> it is outdated just as well. gcc-4.7 is current and will soon be >> succeeded by gcc-4.8 >> >> > ./configure, it seemed that QE still recognized the 4.1.2 one instead of >> > the >> > 4.4 one. So in the case of two or more fortran compilers, what should >> > one do >> > to make QE realize that the newest version should be used? >> >> follow the installation instructions. they explain how to override the >> compiler. >> axel. >> >> >> > Thanks for your time, >> > Yantao Wu, >> > Undergraduate Student >> > Physics and Chemistry, HMC'15 >> > >> > >> > On Mon, May 20, 2013 at 9:47 PM, Yantao Wu wrote: >> >> >> >> Thank you very much, Surender. (I want to bake you cookies! ) I ran >> >> ./configure again and it seems that I'm using gfortran-4.1.2 as well. >> >> >> >> Yantao >> >> >> >> >> >> On Mon, May 20, 2013 at 2:41 PM, Surender >> >> wrote: >> >>> >> >>> Hi, >> >>> I had a similar problem with GNU Fortran 4.1.2 compiler, and if you >> >>> are >> >>> using gfortran version < 4.5 then most probably its the compiler >> >>> issue.Now >> >>> either you can use a newer version gfortran or compile your code with >> >>> Intel non-commercial compilers. >> >>> >> >>> Moreover, you can search pw-forum and may be you can find a better >> >>> answer. >> >>> >> >>> http://www.democritos.it/cgi-bin/htsearch?words= >> >>> >> >>> Surender >> >>> IIT Bombay >> >>> >> >>> > Hi all, >> >>> > >> >>> > When I ran example01 in PW, the following error resulted: >> >>> > >> >>> > >> >>> > >> >>> > >> >>> > # FROM IOTK LIBRARY, VERSION 1.2.0 >> >>> > # UNRECOVERABLE ERROR (ierr=1) >> >>> > # ERROR IN: iotk_scan_end (iotk_scan.f90:241) >> >>> > # CVS Revision: 1.23 >> >>> > # foundl >> >>> > # ERROR IN: iotk_close_read (iotk_files.f90:746) >> >>> > # CVS Revision: 1.20 >> >>> > >> >>> > >> >>> > >> >>> > >> >>> > Does anyone know what this is referring to? >> >>> > Thanks. >> >>> > >> >>> > >> >>> > On Mon, May 20, 2013 at 1:04 PM, Paolo Giannozzi >> >>> > wrote: >> >>> > >> >>> >> On Mon, 2013-05-20 at 11:34 -0700, Yantao Wu wrote: >> >>> >> >> >>> >> > wouldn't this imply an error in the source files, which I'm sure >> >>> >> > most people didn't encounter. Does anyone know why? >> >>> >> >> >>> >> some compilers are more picky than others. In this case, I do not >> >>> >> see >> >>> >> anything wrong in the syntax, so maybe your compiler has been too >> >>> >> picky >> >>> >> >> >>> >> P. >> >>> >> >> >>> >> > >> >>> >> > >> >>> >> > Thanks >> >>> >> > >> >>> >> > >> >>> >> > On Mon, May 20, 2013 at 10:38 AM, Surender >> >>> >> > >> >>> >> > wrote: >> >>> >> > Hi Yantao Wu >> >>> >> > >> >>> >> > May be you need to put a space between ENDIF and & >> >>> >> > then do make clean and recompile the code >> >>> >> > >> >>> >> > Surender >> >>> >> > IIT Bombay, India >> >>> >> > >> >>> >> > > Dear QE users, >> >>> >> > > >> >>> >> > > Recently I reinstalled QE-5.0.2 on my computer, but the >> >>> >> > following error >> >>> >> > > message resulted: >> >>> >> > > >> >>> >> > > " >> >>> >> > > gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN >> >>> >> > -D__STD_F95 >> >>> >> > -D__FFTW >> >>> >> > > -I../include -I../../iotk/src -I../../Modules -I. -c >> >>> >> > exx.f90 >> >>> >> > > In file exx.f90:1547 >> >>> >> > > >> >>> >> > > ENDIF& >> >>> >> > > 1 >> >>> >> > > Error: Expected terminating name at (1) >> >>> >> > > " >> >>> >> > > >> >>> >> > > Do anyone recognize this message and suggest anyway to >> >>> >> > help? >> >>> >> >
[Pw_forum] Installation problem
Ah, I have to admit I didn't read their information closely :) getting the right version of gfortran to run seems to be the way then. > On Tue, May 21, 2013 at 8:07 PM, Ben Palmer > wrote: >> Hi Yantao, >> >> Also you may qualify for the intel compiler: >> >> http://software.intel.com/en-us/non-commercial-software-development > > *very* unlikely. the intel web site explains in great detail that > using the non-commercial version for research work is not allowed. you > need an academic license. the fact that Q-E is open source doesn't > change a thing about this. > > you qualify, if you use the non-commercial license for *developing* > non-commercial software *in your free time*. that is it. > > axel. > > >> Ben >> >> Hi Axel, >> >> Thank you for your reply. But can you be more specific about how to override >> the compilers? In the User's Guide, the most relevant thing I could find was >> to modify some environment variables. But in the environment_variables.txt, >> I only found something about path setting, wget, parallelism, and image >> parallelization, none of which seems to be relevant to overriding the >> compilers. >> >> Thanks you, >> Yantao >> >> >> On Tue, May 21, 2013 at 9:53 AM, Axel Kohlmeyer >> wrote: >>> On Tue, May 21, 2013 at 6:45 PM, Yantao Wu wrote: Dear all, My administrator just installed gfortran44 (version 4.4), which is somewhat newer than 4.1.2. However, I don't he removed the 4.1.2 compiler. When I ran >>> it is outdated just as well. gcc-4.7 is current and will soon be >>> succeeded by gcc-4.8 >>> ./configure, it seemed that QE still recognized the 4.1.2 one instead of the 4.4 one. So in the case of two or more fortran compilers, what should one do to make QE realize that the newest version should be used? >>> follow the installation instructions. they explain how to override the >>> compiler. >>> axel. >>> >>> Thanks for your time, Yantao Wu, Undergraduate Student Physics and Chemistry, HMC'15 On Mon, May 20, 2013 at 9:47 PM, Yantao Wu wrote: > Thank you very much, Surender. (I want to bake you cookies! ) I ran > ./configure again and it seems that I'm using gfortran-4.1.2 as well. > > Yantao > > > On Mon, May 20, 2013 at 2:41 PM, Surender > wrote: >> Hi, >> I had a similar problem with GNU Fortran 4.1.2 compiler, and if you >> are >> using gfortran version< 4.5 then most probably its the compiler >> issue.Now >> either you can use a newer version gfortran or compile your code with >> Intel non-commercial compilers. >> >> Moreover, you can search pw-forum and may be you can find a better >> answer. >> >> http://www.democritos.it/cgi-bin/htsearch?words= >> >> Surender >> IIT Bombay >> >>> Hi all, >>> >>> When I ran example01 in PW, the following error resulted: >>> >>> >>> >>> >>> # FROM IOTK LIBRARY, VERSION 1.2.0 >>> # UNRECOVERABLE ERROR (ierr=1) >>> # ERROR IN: iotk_scan_end (iotk_scan.f90:241) >>> # CVS Revision: 1.23 >>> # foundl >>> # ERROR IN: iotk_close_read (iotk_files.f90:746) >>> # CVS Revision: 1.20 >>> >>> >>> >>> >>> Does anyone know what this is referring to? >>> Thanks. >>> >>> >>> On Mon, May 20, 2013 at 1:04 PM, Paolo Giannozzi >>> wrote: >>> On Mon, 2013-05-20 at 11:34 -0700, Yantao Wu wrote: > wouldn't this imply an error in the source files, which I'm sure > most people didn't encounter. Does anyone know why? some compilers are more picky than others. In this case, I do not see anything wrong in the syntax, so maybe your compiler has been too picky P. > > Thanks > > > On Mon, May 20, 2013 at 10:38 AM, Surender > > wrote: > Hi Yantao Wu > > May be you need to put a space between ENDIF and& > then do make clean and recompile the code > > Surender > IIT Bombay, India > > > Dear QE users, > > > > Recently I reinstalled QE-5.0.2 on my computer, but the > following error > > message resulted: > > > > " > > gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN > -D__STD_F95 > -D__FFTW > > -I../include -I../../iotk/src -I../../Modules -I. -c > exx.f90 > > In file exx.f90:1
[Pw_forum] Installation problem
> >> picky > >>> >> > >>> >> P. > >>> >> > >>> >> > > >>> >> > > >>> >> > Thanks > >>> >> > > >>> >> > > >>> >> > On Mon, May 20, 2013 at 10:38 AM, Surender > >>> >> > <mailto:surender_kumar at iitb.ac.in>> > >>> >> > wrote: > >>> >> > Hi Yantao Wu > >>> >> > > >>> >> > May be you need to put a space between ENDIF and & > >>> >> > then do make clean and recompile the code > >>> >> > > >>> >> > Surender > >>> >> > IIT Bombay, India > >>> >> > > >>> >> > > Dear QE users, > >>> >> > > > >>> >> > > Recently I reinstalled QE-5.0.2 on my computer, but the > >>> >> > following error > >>> >> > > message resulted: > >>> >> > > > >>> >> > > " > >>> >> > > gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 > >>> >> > -D__FFTW > >>> >> > > -I../include -I../../iotk/src -I../../Modules -I. -c > >>> >> > exx.f90 > >>> >> > > In file exx.f90:1547 > >>> >> > > > >>> >> > > ENDIF& > >>> >> > > 1 > >>> >> > > Error: Expected terminating name at (1) > >>> >> > > " > >>> >> > > > >>> >> > > Do anyone recognize this message and suggest anyway to > >>> >> > help? > >>> >> > > > >>> >> > > Thank you very much. > >>> >> > > Yantao Wu, > >>> >> > > Undergraduate student > >>> >> > > Physics and Chemistry, HMC'15 > >>> >> > > >>> >> > > ___ > >>> >> > > Pw_forum mailing list > >>> >> > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> >> > > http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > > >>> >> > ___ > >>> >> > Pw_forum mailing list > >>> >> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> >> > http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > > >>> >> > > >>> >> > ___ > >>> >> > Pw_forum mailing list > >>> >> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> >> > http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > >>> >> -- > >>> >> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > >>> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > >>> >> Phone +39-0432-558216 , fax > +39-0432-558222 > >>> >> > >>> >> ___ > >>> >> Pw_forum mailing list > >>> >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> >> http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > >>> > ___ > >>> > Pw_forum mailing list > >>> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> > http://pwscf.org/mailman/listinfo/pw_forum > >>> > >>> ___ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com <mailto:akohlmey at gmail.com> > http://goo.gl/1wk0 > International Centre for Theoretical Physics, Trieste. Italy. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/f9f6bb17/attachment.html
[Pw_forum] Installation problem
er. Does anyone know why? > >>> >> > >>> >> some compilers are more picky than others. In this case, I > do not see > >>> >> anything wrong in the syntax, so maybe your compiler has > been too > >>> >> picky > >>> >> > >>> >> P. > >>> >> > >>> >> > > >>> >> > > >>> >> > Thanks > >>> >> > > >>> >> > > >>> >> > On Mon, May 20, 2013 at 10:38 AM, Surender > >>> >> > <mailto:surender_kumar at iitb.ac.in>> > >>> >> > wrote: > >>> >> > Hi Yantao Wu > >>> >> > > >>> >> > May be you need to put a space between ENDIF and & > >>> >> > then do make clean and recompile the code > >>> >> > > >>> >> > Surender > >>> >> > IIT Bombay, India > >>> >> > > >>> >> > > Dear QE users, > >>> >> > > > >>> >> > > Recently I reinstalled QE-5.0.2 on my computer, but the > >>> >> > following error > >>> >> > > message resulted: > >>> >> > > > >>> >> > > " > >>> >> > > gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 > >>> >> > -D__FFTW > >>> >> > > -I../include -I../../iotk/src -I../../Modules -I. -c > >>> >> > exx.f90 > >>> >> > > In file exx.f90:1547 > >>> >> > > > >>> >> > > ENDIF& > >>> >> > > 1 > >>> >> > > Error: Expected terminating name at (1) > >>> >> > > " > >>> >> > > > >>> >> > > Do anyone recognize this message and suggest anyway to > >>> >> > help? > >>> >> > > > >>> >> > > Thank you very much. > >>> >> > > Yantao Wu, > >>> >> > > Undergraduate student > >>> >> > > Physics and Chemistry, HMC'15 > >>> >> > > >>> >> > > ___ > >>> >> > > Pw_forum mailing list > >>> >> > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> >> > > http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > > >>> >> > ___ > >>> >> > Pw_forum mailing list > >>> >> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> >> > http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > > >>> >> > > >>> >> > ___ > >>> >> > Pw_forum mailing list > >>> >> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> >> > http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > >>> >> -- > >>> >> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > >>> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > >>> >> Phone +39-0432-558216 , fax > +39-0432-558222 > >>> >> > >>> >> ___ > >>> >> Pw_forum mailing list > >>> >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> >> http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > >>> > ___ > >>> > Pw_forum mailing list > >>> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> > http://pwscf.org/mailman/listinfo/pw_forum > >>> > >>> ___ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > >>> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com <mailto:akohlmey at gmail.com> > http://goo.gl/1wk0 > International Centre for Theoretical Physics, Trieste. Italy. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/16a1344c/attachment.html
[Pw_forum] Installation problem
On Tue, May 21, 2013 at 6:45 PM, Yantao Wu wrote: > Dear all, > > My administrator just installed gfortran44 (version 4.4), which is somewhat > newer than 4.1.2. However, I don't he removed the 4.1.2 compiler. When I ran it is outdated just as well. gcc-4.7 is current and will soon be succeeded by gcc-4.8 > ./configure, it seemed that QE still recognized the 4.1.2 one instead of the > 4.4 one. So in the case of two or more fortran compilers, what should one do > to make QE realize that the newest version should be used? follow the installation instructions. they explain how to override the compiler. axel. > Thanks for your time, > Yantao Wu, > Undergraduate Student > Physics and Chemistry, HMC'15 > > > On Mon, May 20, 2013 at 9:47 PM, Yantao Wu wrote: >> >> Thank you very much, Surender. (I want to bake you cookies! ) I ran >> ./configure again and it seems that I'm using gfortran-4.1.2 as well. >> >> Yantao >> >> >> On Mon, May 20, 2013 at 2:41 PM, Surender >> wrote: >>> >>> Hi, >>> I had a similar problem with GNU Fortran 4.1.2 compiler, and if you are >>> using gfortran version < 4.5 then most probably its the compiler >>> issue.Now >>> either you can use a newer version gfortran or compile your code with >>> Intel non-commercial compilers. >>> >>> Moreover, you can search pw-forum and may be you can find a better >>> answer. >>> >>> http://www.democritos.it/cgi-bin/htsearch?words= >>> >>> Surender >>> IIT Bombay >>> >>> > Hi all, >>> > >>> > When I ran example01 in PW, the following error resulted: >>> > >>> > >>> > >>> > # FROM IOTK LIBRARY, VERSION 1.2.0 >>> > # UNRECOVERABLE ERROR (ierr=1) >>> > # ERROR IN: iotk_scan_end (iotk_scan.f90:241) >>> > # CVS Revision: 1.23 >>> > # foundl >>> > # ERROR IN: iotk_close_read (iotk_files.f90:746) >>> > # CVS Revision: 1.20 >>> > >>> > >>> > >>> > Does anyone know what this is referring to? >>> > Thanks. >>> > >>> > >>> > On Mon, May 20, 2013 at 1:04 PM, Paolo Giannozzi >>> > wrote: >>> > >>> >> On Mon, 2013-05-20 at 11:34 -0700, Yantao Wu wrote: >>> >> >>> >> > wouldn't this imply an error in the source files, which I'm sure >>> >> > most people didn't encounter. Does anyone know why? >>> >> >>> >> some compilers are more picky than others. In this case, I do not see >>> >> anything wrong in the syntax, so maybe your compiler has been too >>> >> picky >>> >> >>> >> P. >>> >> >>> >> > >>> >> > >>> >> > Thanks >>> >> > >>> >> > >>> >> > On Mon, May 20, 2013 at 10:38 AM, Surender >>> >> > >>> >> > wrote: >>> >> > Hi Yantao Wu >>> >> > >>> >> > May be you need to put a space between ENDIF and & >>> >> > then do make clean and recompile the code >>> >> > >>> >> > Surender >>> >> > IIT Bombay, India >>> >> > >>> >> > > Dear QE users, >>> >> > > >>> >> > > Recently I reinstalled QE-5.0.2 on my computer, but the >>> >> > following error >>> >> > > message resulted: >>> >> > > >>> >> > > " >>> >> > > gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 >>> >> > -D__FFTW >>> >> > > -I../include -I../../iotk/src -I../../Modules -I. -c >>> >> > exx.f90 >>> >> > > In file exx.f90:1547 >>> >> > > >>> >> > > ENDIF& >>> >> > > 1 >>> >> > > Error: Expected terminating name at (1) >>> >> > > " >>> >> > > >>> >> > > Do anyone recognize this message and suggest anyway to >>> >> > help? >>> >> > > >>> >> > > Thank you very much. >>> >> > > Yantao Wu, >>> >> > > Undergraduate student >>> >> > > Physics and Chemistry, HMC'15 >>> >> > >>> >> > > ___ >>> >> > > Pw_forum mailing list >>> >> > > Pw_forum at pwscf.org >>> >> > > http://pwscf.org/mailman/listinfo/pw_forum >>> >> > >>> >> > ___ >>> >> > Pw_forum mailing list >>> >> > Pw_forum at pwscf.org >>> >> > http://pwscf.org/mailman/listinfo/pw_forum >>> >> > >>> >> > >>> >> > ___ >>> >> > Pw_forum mailing list >>> >> > Pw_forum at pwscf.org >>> >> > http://pwscf.org/mailman/listinfo/pw_forum >>> >> >>> >> -- >>> >> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, >>> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>> >> Phone +39-0432-558216, fax +39-0432-558222 >>> >> >>> >> ___ >>> >> Pw_forum mailing list >>> >> Pw_forum at pwscf.org >>> >> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >>> > ___ >>> > Pw_forum m
[Pw_forum] (no subject)
On Sun, 2013-05-19 at 19:25 +0100, Banafshe Noori wrote: > conv_thr = 1.0d-11 usually you shouldn't need such a small threshold P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] How to add an electric field
On Mon, 2013-05-20 at 10:09 +0800, moonfine at mail.sdu.edu.cn wrote: > I want to add an electric field in the direction perpendicular > to the surface to mimic the presence of electrode potential. > How to do this using pwscf? there are two ways: - a sawtooth potential (option tefield=.true.) - a finite electric field via the Berry phase (option lelfield=.true.) Both are documented (sort of) with examples and in the INPUT_PW.* files P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] alat and cell parameter
> Hi Paolo, > > Thank you very much for your reply. What does "IIRC" mean? It means "If I Remember Correctly", IMHO. GS ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/65aed276/attachment.html
[Pw_forum] Zn 20 electrons pseudopotential
> > in the usual place: the QE pseudopotential page. There is just one: > http://www.quantum-espresso.org/wp-content/uploads/upf_files/Zn.pz-spd-hgh.UPF > LDA, converted from Goedecker/Hartwigsen/Hutter/Teter format. > Presumably requires no less than half a zillion Ry cutoff. > Haha. I remember using it for ZnO and trying to see where the total energy would converge with respect to ecutwfc. Even 200 Ry was only mildly tolerable. Vi -- Vinay Ishwar Hegde Graduate Student Theoretical Sciences Unit (TSU) Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) Jakkur, Bangalore 560 064 Email: vinayhegde at jncasr.ac.in Phone: +91-96639-92336
[Pw_forum] the problem about phonon band calculation
I think you have to relax the crystal before the phonon calculation. You can relax them in quantum espresso so I don't think you'd need to use CASTEP or another code, you can do it with PWscf. > Can you help me? Thank you very much ! > > > > > > ?? 2013-05-21 16:54:34??"Paolo Giannozzi" ?? > >On Tue, 2013-05-21 at 10:29 +0800, ?? wrote: > > > >> Why no answers?? > > > >maybe because your questions are either too generic or too confused > >or written in too bad English? and nobody has time to waste answering > >ill-posed questions? > > > >P. > > > >> At 2013-05-18 22:04:41,"??"<18733462676 at 163.com> wrote: > >> Dear all, > >> When I calculate the phonon band,there are some > >> questions ,I want some help fro yours, > >> The questions are followed as bellow, > >> 1,Before the phonon calculation , must the lattice > >> parameters be relaxed ? Can I use the crystal parameters > >> fully relaxed by other software,e.g ,CASTEP code? or the > >> lattice parameter of experimental? > >> 2.I want to know whether the frequency at gamma is hard to > >> calculate to be preferable(ideal)? > >> 3.What are the common questions about phonon band calculation? > >> Finally,I am looking forward to the calculational experience > >> from you to get the ideal phonon band plot.e,g,the setting of > >> parameter in code, > >> Thank you very much , > >> best wishes. > >> > >> > >> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > >-- > > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > >___ > >Pw_forum mailing list > >Pw_forum at pwscf.org > >http://pwscf.org/mailman/listinfo/pw_forum > > > <http://shouji.163.com> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/dda1dd3e/attachment.html
[Pw_forum] Installation problem
gt;>>>>> > >>>>>>> > >>>>>>> > > >>>>>>> # FROM IOTK LIBRARY, VERSION 1.2.0 > >>>>>>> # UNRECOVERABLE ERROR (ierr=1) > >>>>>>> # ERROR IN: iotk_scan_end (iotk_scan.f90:241) > >>>>>>> # CVS Revision: 1.23 > >>>>>>> # foundl > >>>>>>> # ERROR IN: iotk_close_read (iotk_files.f90:746) > >>>>>>> # CVS Revision: 1.20 > >>>>>>> > >>>>>>> > >>>>>>> > > >>>>>>> > >>>>>>> Does anyone know what this is referring to? > >>>>>>> Thanks. > >>>>>>> > >>>>>>> > >>>>>>> On Mon, May 20, 2013 at 1:04 PM, Paolo Giannozzi > >>>>>>> wrote: > >>>>>>> > >>>>>>>> On Mon, 2013-05-20 at 11:34 -0700, Yantao Wu wrote: > >>>>>>>> > >>>>>>>>> wouldn't this imply an error in the source files, which I'm sure > >>>>>>>>> most people didn't encounter. Does anyone know why? > >>>>>>>> some compilers are more picky than others. In this case, I do not > >>>>>>>> see > >>>>>>>> anything wrong in the syntax, so maybe your compiler has been too > >>>>>>>> picky > >>>>>>>> > >>>>>>>> P. > >>>>>>>> > >>>>>>>>> > >>>>>>>>> Thanks > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> On Mon, May 20, 2013 at 10:38 AM, Surender > >>>>>>>>> > >>>>>>>>> wrote: > >>>>>>>>> Hi Yantao Wu > >>>>>>>>> > >>>>>>>>> May be you need to put a space between ENDIF and& > >>>>>>>>> then do make clean and recompile the code > >>>>>>>>> > >>>>>>>>> Surender > >>>>>>>>> IIT Bombay, India > >>>>>>>>> > >>>>>>>>> > Dear QE users, > >>>>>>>>> > > >>>>>>>>> > Recently I reinstalled QE-5.0.2 on my computer, but > the > >>>>>>>>> following error > >>>>>>>>> > message resulted: > >>>>>>>>> > > >>>>>>>>> > " > >>>>>>>>> > gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN > >>>>>>>>> -D__STD_F95 > >>>>>>>>> -D__FFTW > >>>>>>>>> > -I../include -I../../iotk/src -I../../Modules -I. -c > >>>>>>>>> exx.f90 > >>>>>>>>> > In file exx.f90:1547 > >>>>>>>>> > > >>>>>>>>> >ENDIF& > >>>>>>>>> >1 > >>>>>>>>> > Error: Expected terminating name at (1) > >>>>>>>>> > " > >>>>>>>>> > > >>>>>>>>> > Do anyone recognize this message and suggest anyway > to > >>>>>>>>> help? > >>>>>>>>> > > >>>>>>>>> > Thank you very much. > >>>>>>>>> > Yantao Wu, > >>>>>>>>> > Undergraduate student > >>>>>>>>> > Physics and Chemistry, HMC'15 > >>>>>>>>> > >>>>>>>>> > ___ > >>>>>>>>> > Pw_forum mailing list > >>>>>>>>> > Pw_forum at pwscf.org > >>>>>>>>> > http://pwscf.org/mailman/listinfo/pw_forum > >>>>>>>>> > >>>>>>>>> ___ > >>>>>>>>> Pw_forum mailing list > >>>>>>>>> Pw_forum at pwscf.org > >>>>>>>>> http://pwscf.org/mailman/listinfo/pw_forum > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> ___ > >>>>>>>>> Pw_forum mailing list > >>>>>>>>> Pw_forum at pwscf.org > >>>>>>>>> http://pwscf.org/mailman/listinfo/pw_forum > >>>>>>>> -- > >>>>>>>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > >>>>>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > >>>>>>>> Phone +39-0432-558216, fax +39-0432-558222 > >>>>>>>> > >>>>>>>> ___ > >>>>>>>> Pw_forum mailing list > >>>>>>>> Pw_forum at pwscf.org > >>>>>>>> http://pwscf.org/mailman/listinfo/pw_forum > >>>>>>>> > >>>>>>> ___ > >>>>>>> Pw_forum mailing list > >>>>>>> Pw_forum at pwscf.org > >>>>>>> http://pwscf.org/mailman/listinfo/pw_forum > >>>>>> ___ > >>>>>> Pw_forum mailing list > >>>>>> Pw_forum at pwscf.org > >>>>>> http://pwscf.org/mailman/listinfo/pw_forum > >>>>> > >>>> > >>>> ___ > >>>> Pw_forum mailing list > >>>> Pw_forum at pwscf.org > >>>> http://pwscf.org/mailman/listinfo/pw_forum > >>> > >>> > >>> -- > >>> Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > >>> International Centre for Theoretical Physics, Trieste. Italy. > >>> ___ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > > Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > > International Centre for Theoretical Physics, Trieste. Italy. > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/c2f3a696/attachment.html
[Pw_forum] Zn 20 electrons pseudopotential
Dear Bruno Multichannel norm-conserving PPs are often very tricky... You may try to follow Paolo's instructions for the Ti case Espresso/5.0.2/atomic/Doc/pseudo-gen.pdf Look at the 3.2 section, where a Ti NCPP is generated by using 3s, 3p and 3d valence shells. The 4s and 4p shells are added to the PP during the unscreening. HTH Giuseppe On Tuesday 21 May 2013 10:04:31 Bruno Camino wrote: > Dear all, > I am looking for a Zn norm conserving pseudopotential with 20 explicit > electrons (3d,3s,3p). Does anyone kwon where to find it? Thank you in > advance. > > Bruno Camino > Universit? degli Studi di Torino (ITALY) - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: ResearcherID: F-6308-2012
[Pw_forum] Zn 20 electrons pseudopotential
On Tue, 2013-05-21 at 10:04 +0200, Bruno Camino wrote: > I am looking for a Zn norm conserving pseudopotential with 20 explicit > electrons (3d,3s,3p). Does anyone know where to find it? in the usual place: the QE pseudopotential page. There is just one: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Zn.pz-spd-hgh.UPF LDA, converted from Goedecker/Hartwigsen/Hutter/Teter format. Presumably requires no less than half a zillion Ry cutoff. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] the problem about phonon band calculation
On Tue, 2013-05-21 at 10:29 +0800, ??? wrote: > Why no answers?? maybe because your questions are either too generic or too confused or written in too bad English? and nobody has time to waste answering ill-posed questions? P. > At 2013-05-18 22:04:41,"???" <18733462676 at 163.com> wrote: > Dear all, > When I calculate the phonon band,there are some > questions ,I want some help fro yours, > The questions are followed as bellow, > 1,Before the phonon calculation , must the lattice > parameters be relaxed ? Can I use the crystal parameters > fully relaxed by other software,e.g ,CASTEP code? or the > lattice parameter of experimental? > 2.I want to know whether the frequency at gamma is hard to > calculate to be preferable(ideal)? > 3.What are the common questions about phonon band calculation? > Finally,I am looking forward to the calculational experience > from you to get the ideal phonon band plot.e,g,the setting of > parameter in code, > Thank you very much , > best wishes. > > > ?? > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Installation problem
Surender > >>> >> > IIT Bombay, India > >>> >> > > >>> >> > > Dear QE users, > >>> >> > > > >>> >> > > Recently I reinstalled QE-5.0.2 on my computer, but the > >>> >> > following error > >>> >> > > message resulted: > >>> >> > > > >>> >> > > " > >>> >> > > gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN > -D__STD_F95 > >>> >> > -D__FFTW > >>> >> > > -I../include -I../../iotk/src -I../../Modules -I. -c > >>> >> > exx.f90 > >>> >> > > In file exx.f90:1547 > >>> >> > > > >>> >> > > ENDIF& > >>> >> > > 1 > >>> >> > > Error: Expected terminating name at (1) > >>> >> > > " > >>> >> > > > >>> >> > > Do anyone recognize this message and suggest anyway to > >>> >> > help? > >>> >> > > > >>> >> > > Thank you very much. > >>> >> > > Yantao Wu, > >>> >> > > Undergraduate student > >>> >> > > Physics and Chemistry, HMC'15 > >>> >> > > >>> >> > > ___ > >>> >> > > Pw_forum mailing list > >>> >> > > Pw_forum at pwscf.org > >>> >> > > http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > > >>> >> > ___ > >>> >> > Pw_forum mailing list > >>> >> > Pw_forum at pwscf.org > >>> >> > http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > > >>> >> > > >>> >> > ___ > >>> >> > Pw_forum mailing list > >>> >> > Pw_forum at pwscf.org > >>> >> > http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > >>> >> -- > >>> >> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > >>> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > >>> >> Phone +39-0432-558216, fax +39-0432-558222 > >>> >> > >>> >> ___ > >>> >> Pw_forum mailing list > >>> >> Pw_forum at pwscf.org > >>> >> http://pwscf.org/mailman/listinfo/pw_forum > >>> >> > >>> > ___ > >>> > Pw_forum mailing list > >>> > Pw_forum at pwscf.org > >>> > http://pwscf.org/mailman/listinfo/pw_forum > >>> > >>> ___ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > International Centre for Theoretical Physics, Trieste. Italy. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/7d6e1e4b/attachment.html
[Pw_forum] the problem about phonon band calculation
Why no answers?? At 2013-05-18 22:04:41,"???" <18733462676 at 163.com> wrote: Dear all, When I calculate the phonon band,there are some questions ,I want some help fro yours, The questions are followed as bellow, 1,Before the phonon calculation , must the lattice parameters be relaxed ? Can I use the crystal parameters fully relaxed by other software,e.g ,CASTEP code? or the lattice parameter of experimental? 2.I want to know whether the frequency at gamma is hard to calculate to be preferable(ideal)? 3.What are the common questions about phonon band calculation? Finally,I am looking forward to the calculational experience from you to get the ideal phonon band plot.e,g,the setting of parameter in code, Thank you very much , best wishes. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/35b1c6e4/attachment.html
[Pw_forum] Zn 20 electrons pseudopotential
Dear all, I am looking for a Zn norm conserving pseudopotential with 20 explicit electrons (3d,3s,3p). Does anyone kwon where to find it? Thank you in advance. Bruno Camino Universit? degli Studi di Torino (ITALY) -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/539e6444/attachment.html
[Pw_forum] Installation problem
Dear all, My administrator just installed gfortran44 (version 4.4), which is somewhat newer than 4.1.2. However, I don't he removed the 4.1.2 compiler. When I ran ./configure, it seemed that QE still recognized the 4.1.2 one instead of the 4.4 one. So in the case of two or more fortran compilers, what should one do to make QE realize that the newest version should be used? Thanks for your time, Yantao Wu, Undergraduate Student Physics and Chemistry, HMC'15 On Mon, May 20, 2013 at 9:47 PM, Yantao Wu wrote: > Thank you very much, Surender. (I want to bake you cookies! ) I ran > ./configure again and it seems that I'm using gfortran-4.1.2 as well. > > Yantao > > > On Mon, May 20, 2013 at 2:41 PM, Surender wrote: > >> Hi, >> I had a similar problem with GNU Fortran 4.1.2 compiler, and if you are >> using gfortran version < 4.5 then most probably its the compiler issue.Now >> either you can use a newer version gfortran or compile your code with >> Intel non-commercial compilers. >> >> Moreover, you can search pw-forum and may be you can find a better answer. >> >> http://www.democritos.it/cgi-bin/htsearch?words= >> >> Surender >> IIT Bombay >> >> > Hi all, >> > >> > When I ran example01 in PW, the following error resulted: >> > >> > >> >> > # FROM IOTK LIBRARY, VERSION 1.2.0 >> > # UNRECOVERABLE ERROR (ierr=1) >> > # ERROR IN: iotk_scan_end (iotk_scan.f90:241) >> > # CVS Revision: 1.23 >> > # foundl >> > # ERROR IN: iotk_close_read (iotk_files.f90:746) >> > # CVS Revision: 1.20 >> > >> >> > >> > Does anyone know what this is referring to? >> > Thanks. >> > >> > >> > On Mon, May 20, 2013 at 1:04 PM, Paolo Giannozzi >> > wrote: >> > >> >> On Mon, 2013-05-20 at 11:34 -0700, Yantao Wu wrote: >> >> >> >> > wouldn't this imply an error in the source files, which I'm sure >> >> > most people didn't encounter. Does anyone know why? >> >> >> >> some compilers are more picky than others. In this case, I do not see >> >> anything wrong in the syntax, so maybe your compiler has been too picky >> >> >> >> P. >> >> >> >> > >> >> > >> >> > Thanks >> >> > >> >> > >> >> > On Mon, May 20, 2013 at 10:38 AM, Surender < >> surender_kumar at iitb.ac.in> >> >> > wrote: >> >> > Hi Yantao Wu >> >> > >> >> > May be you need to put a space between ENDIF and & >> >> > then do make clean and recompile the code >> >> > >> >> > Surender >> >> > IIT Bombay, India >> >> > >> >> > > Dear QE users, >> >> > > >> >> > > Recently I reinstalled QE-5.0.2 on my computer, but the >> >> > following error >> >> > > message resulted: >> >> > > >> >> > > " >> >> > > gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 >> >> > -D__FFTW >> >> > > -I../include -I../../iotk/src -I../../Modules -I. -c >> >> > exx.f90 >> >> > > In file exx.f90:1547 >> >> > > >> >> > > ENDIF& >> >> > > 1 >> >> > > Error: Expected terminating name at (1) >> >> > > " >> >> > > >> >> > > Do anyone recognize this message and suggest anyway to >> help? >> >> > > >> >> > > Thank you very much. >> >> > > Yantao Wu, >> >> > > Undergraduate student >> >> > > Physics and Chemistry, HMC'15 >> >> > >> >> > > ___ >> >> > > Pw_forum mailing list >> >> > > Pw_forum at pwscf.org >> >> > >
[Pw_forum] Installation problem
Hi, I had a similar problem with GNU Fortran 4.1.2 compiler, and if you are using gfortran version < 4.5 then most probably its the compiler issue.Now either you can use a newer version gfortran or compile your code with Intel non-commercial compilers. Moreover, you can search pw-forum and may be you can find a better answer. http://www.democritos.it/cgi-bin/htsearch?words= Surender IIT Bombay > Hi all, > > When I ran example01 in PW, the following error resulted: > > > # FROM IOTK LIBRARY, VERSION 1.2.0 > # UNRECOVERABLE ERROR (ierr=1) > # ERROR IN: iotk_scan_end (iotk_scan.f90:241) > # CVS Revision: 1.23 > # foundl > # ERROR IN: iotk_close_read (iotk_files.f90:746) > # CVS Revision: 1.20 > > > Does anyone know what this is referring to? > Thanks. > > > On Mon, May 20, 2013 at 1:04 PM, Paolo Giannozzi > wrote: > >> On Mon, 2013-05-20 at 11:34 -0700, Yantao Wu wrote: >> >> > wouldn't this imply an error in the source files, which I'm sure >> > most people didn't encounter. Does anyone know why? >> >> some compilers are more picky than others. In this case, I do not see >> anything wrong in the syntax, so maybe your compiler has been too picky >> >> P. >> >> > >> > >> > Thanks >> > >> > >> > On Mon, May 20, 2013 at 10:38 AM, Surender >> > wrote: >> > Hi Yantao Wu >> > >> > May be you need to put a space between ENDIF and & >> > then do make clean and recompile the code >> > >> > Surender >> > IIT Bombay, India >> > >> > > Dear QE users, >> > > >> > > Recently I reinstalled QE-5.0.2 on my computer, but the >> > following error >> > > message resulted: >> > > >> > > " >> > > gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 >> > -D__FFTW >> > > -I../include -I../../iotk/src -I../../Modules -I. -c >> > exx.f90 >> > > In file exx.f90:1547 >> > > >> > > ENDIF& >> > > 1 >> > > Error: Expected terminating name at (1) >> > > " >> > > >> > > Do anyone recognize this message and suggest anyway to help? >> > > >> > > Thank you very much. >> > > Yantao Wu, >> > > Undergraduate student >> > > Physics and Chemistry, HMC'15 >> > >> > > ___ >> > > Pw_forum mailing list >> > > Pw_forum at pwscf.org >> > > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> -- >> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
