Re: [Wien] Need help - Installation steps for BoltzTraP
Did you do a bandstructure calculation (i.e., x lapw1 -band [-up/-dn]) just before doing the BoltzTraP calculation? I think that is why the factorization error usually happens. However, you need to do the BoltzTrap calculation directly after the scf calculation , which has no '-band', (i.e., x lapw1 [-up/-dn]) as Prof. Blaha mentioned before [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html ]. On 1/25/2015 3:56 AM, Murugan Sundareswari wrote: Hi Gavin Thank you, It helped and I am able to run Boltztrap, however I get factorization error. Even as I attempt with the highest possible K points, same error continues... Could you advice ___ 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] Need help - Installation steps for BoltzTraP
Hi Gavin Thank you, It helped and I am able to run Boltztrap, however I get factorization error. Even as I attempt with the highest possible K points, same error continues... Could you advice On Thu, Jan 22, 2015 at 2:26 PM, Gavin Abo wrote: > It does sound like a problem with the setting of the environment. You > should consult your operating system documentation on how to set the > environment so that it can find the libblas.so.3gf on your system. > Usually, that involves setting an environmental variable in .bashrc or > setting a location in a conf file. Or another way can be to change the > compile settings so that they libraries are compiled into the executable > instead of just linked to them [ http://en.wikipedia.org/wiki/Static_build > ]. > > However, if WIEN2k works, I think BoltzTraP should work too. Have you > adjusted the compile settings in the BoltzTraP Makefile so that they are > the same (or similar) to the ones you have used for WIEN2k? > > It seems like libblas.so.3gf might be from an operating system (OS) > package, which might be a little unusual to link to. As I think usually it > is not linked against on from OS, but from one that comes with ifort or > from complied from a source package like OpenBLAS. > > > On 1/21/2015 10:14 PM, Murugan Sundareswari wrote: > >> Dear Wien2k users, >> >> We are using Wien2k 13.1 version through W2Web feature. We have been >> using Wien without much issues. Now we wanted to implement BoltzTraP code >> (VER V1.2.5) for studying the thermo electric properties. >> >> We have installed BLAS and LAPAK in our Suse based system. When we try >> running the built in test samples given in BoltzTraP we get errors that >> BoltzTraP is not able to find libblas.so.3gf. >> >> We are not sure if we have made some mistakes while setting environment >> for the code. >> >> Could some one help us with the installation sequence and what are the >> prerequisites (that I could have missed) for BoltzTraP please? >> >> Regards >> Parth >> > ___ > 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need help - Installation steps for BoltzTraP
It does sound like a problem with the setting of the environment. You should consult your operating system documentation on how to set the environment so that it can find the libblas.so.3gf on your system. Usually, that involves setting an environmental variable in .bashrc or setting a location in a conf file. Or another way can be to change the compile settings so that they libraries are compiled into the executable instead of just linked to them [ http://en.wikipedia.org/wiki/Static_build ]. However, if WIEN2k works, I think BoltzTraP should work too. Have you adjusted the compile settings in the BoltzTraP Makefile so that they are the same (or similar) to the ones you have used for WIEN2k? It seems like libblas.so.3gf might be from an operating system (OS) package, which might be a little unusual to link to. As I think usually it is not linked against on from OS, but from one that comes with ifort or from complied from a source package like OpenBLAS. On 1/21/2015 10:14 PM, Murugan Sundareswari wrote: Dear Wien2k users, We are using Wien2k 13.1 version through W2Web feature. We have been using Wien without much issues. Now we wanted to implement BoltzTraP code (VER V1.2.5) for studying the thermo electric properties. We have installed BLAS and LAPAK in our Suse based system. When we try running the built in test samples given in BoltzTraP we get errors that BoltzTraP is not able to find libblas.so.3gf. We are not sure if we have made some mistakes while setting environment for the code. Could some one help us with the installation sequence and what are the prerequisites (that I could have missed) for BoltzTraP please? Regards Parth ___ 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] Need help - Installation steps for BoltzTraP
Dear Wien2k users, We are using Wien2k 13.1 version through W2Web feature. We have been using Wien without much issues. Now we wanted to implement BoltzTraP code (VER V1.2.5) for studying the thermo electric properties. We have installed BLAS and LAPAK in our Suse based system. When we try running the built in test samples given in BoltzTraP we get errors that BoltzTraP is not able to find libblas.so.3gf. We are not sure if we have made some mistakes while setting environment for the code. Could some one help us with the installation sequence and what are the prerequisites (that I could have missed) for BoltzTraP please? Regards Parth ___ 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
