Re: [Wien] a query about fold2Bloch
Regarding 2, fold2Bloch Guide [ https://github.com/rubel75/fold2Bloch-Wien2k/wiki/fold2Bloch-Guide ] and Tutorial 1 [ https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms ] show that eigenvalues are Ry in case.f2b. Regarding 1, the ubs_dots.m [ https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/Utils/ubs_dots.m ] in Tutorial 1 seems to use a scatter plot [ https://www.mathworks.com/help/matlab/ref/scatter.html ]. You might be able to use the plot function in gnuplot [ https://stackoverflow.com/questions/35075113/scatter-plot-with-different-size-for-each-point , http://gnuplot.sourceforge.net/docs_4.2/node100.html ] or Indexed Size (Bubble) and Color Map Graph in Origin [ https://www.originlab.com/doc/Origin-Help/2DSym-Graph ]. On 8/28/2018 11:40 AM, karima Physique wrote: Dear dr. Oleg Rubel and Wien2k users: 1- do you have any idea to how to plot the band strcture using gnuplot or Originlab (transform F2B file to dataplot file with X:Y columns). 2- the unit of energy is it eV or Ry in F2B file ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in wien2k17 installation on remote server
ifort: Command not found <- As it says, it cannot find ifort installed on your system. When you installed ifort using install_GUI.sh (or install.sh), did it finish without errors [ https://software.intel.com/en-us/articles/intel-compilers-for-linux-and-mac-os-x-compiler-installation-help ]? After that finished, did you add the source line for your ifort version to compilervar.sh to your .bashrc (or compilervar.csh to .cshrc) [ https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers ]? On 8/28/2018 1:55 PM, Indranil mal wrote: I have installed fftw in the directory, where I have installed the WIEN2k. after ./siteconfig_lapw I have made the compiler and all options as mentioned in the recomended one but when I have tried the compile I got error and warnings. In the compile.msg file it was written that " *rm -f *.o clean ifort -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/include -c fminenefitCOA.f make: ifort: Command not found Makefile:46: recipe for target 'fminenefitCOA.o' failed * *make: *** [fminenefitCOA.o] Error 127*" please help me. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] XCrysDen
I have installed the latest stable version of OpenSuse, version 15 on a node in a cluster and have found that the semi-shared binary I was using of XCrystDen no longer works. When I attempt to run XCrysDen, I see the splash window, but then an error window pops up without any indications of what the error is. I then downloaded the sourcecode to version 1.5 only to find that the make script is broken (it attempts to download dependent libraries and the links seem to be broken). Has anyone run into this problem before and is there a simple solution? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] a query about fold2Bloch
Dear dr. Oleg Rubel and Wien2k users: 1- do you have any idea to how to plot the band strcture using gnuplot or Originlab (transform F2B file to dataplot file with X:Y columns). 2- the unit of energy is it eV or Ry in F2B file ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in wien2k17 installation on remote server
I have installed fftw in the directory, where I have installed the WIEN2k. after ./siteconfig_lapw I have made the compiler and all options as mentioned in the recomended one but when I have tried the compile I got error and warnings. In the compile.msg file it was written that " *rm -f *.ocleanifort -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/include -c fminenefitCOA.f make: ifort: Command not foundMakefile:46: recipe for target 'fminenefitCOA.o' failed* *make: *** [fminenefitCOA.o] Error 127*" please help me. On Sat, Aug 25, 2018 at 7:15 PM Gavin Abo wrote: > Where did you install the fftw3 libraries? > > Since mpi calculations need a cluster, sometimes the fftw3 libraries (and > other WIEN2k dependencies) were already installed by the cluster admin > (helpdesk) or a request was sent for fftw3 libraries to the helpdesk for > the cluster and the IT department installed it. Then, the location to the > fftw3 library files that was provided by the helpdesk was used. > > If you happen to need to install fftw3 yourself, the [1] uses the --prefix > in the ./configure command to tell it to install in /opt/fftw3. Others > prefer to use a different install location such as in [2]. > > I, however, use > > --prefix=/home/username/fftw3/ > > so that it matches my fftw3 siteconfig settings seen in my previous post > below (where username I usually have to replace with the user name used > to login to the cluster). > > Though, alternatively, you can change the siteconfig fftw3 settings to > match the --prefix location that you used. > > Also, check the location where the fftw3 library files are installed. Do > the fftw3 library files (libfftw3.a and libfftw3_mpi.a corresponding to > -lfftw3 and -lfftw3_mpi, respectively) exist and have non-zero file sizes? > If not, fftw3 might not have compiled without errors. > > For example, libfftw3.a exists with a file size of 1619484 and > libfftw3_mpi.a has a file size of 157960 on one of my computers (note: > those file sizes may be different on your cluster): > > username@computername:~/Desktop$ ls -l /home/username/fftw3/lib > total 1752 > -rw-r--r-- 1 username username 1619484 Aug 25 06:58 libfftw3.a > -rwxr-xr-x 1 username username 893 Aug 25 06:58 libfftw3.la > -rw-r--r-- 1 username username 157960 Aug 25 06:58 libfftw3_mpi.a > -rwxr-xr-x 1 username username 939 Aug 25 06:58 libfftw3_mpi.la > drwxrwxr-x 2 username username4096 Aug 25 06:58 pkgconfig > > [1] > http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html > > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03405.html > On 8/25/2018 1:34 AM, Lawal Mohammed wrote: > > Dear Gavin, > > I have tried WIEN2k 18.2, but got may be similar issues in lapw0 and lapw2 > parallel compilation. This time around the errors in both SRC_lapw0/ > compile.msg and SRC_lapw2/compile.msg are: > > ld: cannot find -lfftw3_mpi > ld: cannot find -lfftw3 > > Please how to resolve this problem. > > Thanks for your time. > > Regards > > > *Lawal * > > > On Thursday, August 23, 2018, 8:18:34 PM GMT+8, Gavin Abo > wrote: > > > In WIEN2k 18.2, I have in siteconfig: > >Libraries: > > F FFTW options: -DFFTW3 -I/home/username/fftw3/include > FFTW-LIBS: -L/home/username/fftw3/lib -lfftw3 > FFTW-PLIBS: -lfftw3_mpi > In my SRC_lapw0/compile.msg, I see: > > -DFFTW3 -I/home/username/fftw3/include > > In the /home/username/fftw3/include directory my system, I have the file > fftw3.f03. > > In your SRC_lapw0/compile.msg, I see: > > -I/BIGDATA1/app/intelcompiler/14.0.2/composer_xe_2013_sp1.2.144/mkl/include > -DFFTW3 -I/usr/lib64/include > > Maybe the /usr/lib64/include directory does not have file fftw3.f03. For > serial complication, it should be possible to use the operating system > fftw3 library installed with package manager. However, I don't think it > provided the fftw3 mpi library file (libfftw_mpi.a) such that parallel > compilation would not work with it. The fftw3 library can be download [ > http://www.fftw.org/download.html ] and installed [Refer to "Install the > library fftw3" at > http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html > ]. > > Also, I cannot remember for sure, but their may have been some siteconfig > issues with fftw when parallel compiling in 17.1. Those problems should > however be fixed in WIEN2k 18.2. > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:
Re: [Wien] WIEN2k executables dependencies
I see. Probably not your fault. I cannot test the static executables myself, because I do not have a machine WITHOUT ifort. I was compiling with -Bstatic, but it seems it does not link this Intel threading library statically. I recompiled nn without multi-threading and copy the executable into http://wien2k.at/reg_user/wien2k_download/files/nn Please download it, copy it into your $WIENROOT (make sure it has "x" permissions") and try it out. If it works, I'll make a new set of executables. Regards On 08/28/2018 03:20 PM, Jose Carcelén wrote: Dear list members, I am running Wien version 18.2 on a machine of type Linux with operating system Centos 7. I have installed the WIEN2k_18.2_executables.tar.gz, so I thought no compilation is needed and it hasn't Intel compiler dependencies, but when I run init_lapw and use a new scheme (N) the following error is shown: /mnt/hpcsoftware/WIEN2k/wien2k_18.2/nn: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory The libiomp5.so library is not included in the Wien sources and it seems it belongs to the Intel Parallel Studio XE Composer, so these executables can't be used without this software, or I made a mistake at some point. Regards and thanks in advance, Jose Carcelén ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] WIEN2k executables dependencies
Dear list members, I am running Wien version 18.2 on a machine of type Linux with operating system Centos 7. I have installed the WIEN2k_18.2_executables.tar.gz, so I thought no compilation is needed and it hasn't Intel compiler dependencies, but when I run init_lapw and use a new scheme (N) the following error is shown: /mnt/hpcsoftware/WIEN2k/wien2k_18.2/nn: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory The libiomp5.so library is not included in the Wien sources and it seems it belongs to the Intel Parallel Studio XE Composer, so these executables can't be used without this software, or I made a mistake at some point. Regards and thanks in advance, Jose Carcelén ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
