Re: [Wien] Energy convergence with spin-orbit
Thanks, prof Blaha. I was using TEMP broadening of 0.005 but I will try with a smaller number. Fhokrul From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Saturday, February 13, 2016 3:26 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Energy convergence with spin-orbit Convergence, in particular at surfaces and with localized states at EF, can be difficult. In particular, the default TETRA method might give problems due to the missing 3rd dimension and TEMP/TEMPS with some broadening (try as small as possible (0.002) first, but eventually you need to increase it a little. Also a too crude k-mesh can give problems and eventually you need to increase it. In any case, for a magnetocrystalline anisotropy usually huge k-meshes are necessary and careful testing is necessary, otherwise you get meaningless numbers. Am 12.02.2016 um 13:17 schrieb Islam, Md F: > Dear Wien2k users, > > I am trying to do a magnetic impurity calculation on a surface including > spin-orbit coupling. > I set the energy and charge convergence to 0.1 and 0.001, respectively. > The calculation is > well converged if magnetization is in-plane but for out of plane > magnetization it is not converging. > While charge satisfies convergence criterion very well, the energy keeps > oscillating near the 3rd/4th > decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but > nothing seems to be working > for about 2 months. For larger mixing, job crashes with QTL-B error. I would > appreciate if you can > give me some suggestion to resolve the problem. > > I am also wondering if anyone has done any anisotropy calculation with > both self-consistent and > non self-consistent methods and whether they give the same anisotropy energy. > > > Thanks, > Fhokrul > > ___ > 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 > -- -- 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/staff/tc_group_e.php -- ___ 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] scf2forces
Did you export PYTHONPATH according to the install instructions [ http://atztogo.github.io/phonopy/install.html , https://sourceforge.net/p/phonopy/mailman/message/33674266/ , https://sourceforge.net/p/phonopy/mailman/message/30403298/ ]? I did not encounter such a problem when I installed Phonopy (version 1.10.0) on my Ubuntu 14.04 LTS (64 bit) computer as you can see below: username@computername:~$ sudo apt-get install python-dev python-numpy python-matplotlib python-yaml ... username@computername:~$ wget http://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz ... username@computername:~$ tar xvfz phonopy-1.10.0.tar.gz ... username@computername:~$ cd phonopy-1.10.0/ username@computername:~/phonopy-1.10.0$ python setup.py install --home=/home/username/phonopy-1.10.0 Note: "username" in the above line should be changed to what you use, which in your case seems to be "IITJHOME". ... username@computername:~/phonopy-1.10.0$ gedit ~/.bashrc Added (and save) the following two lines at the end of .bashrc: export PYTHONPATH=$PYTHONPATH:~/phonopy-1.10.0/lib/python export PATH=$PATH:~/phonopy-1.10.0/bin Note: "~/phonopy-1.10.0" in the above two lines could be changed to where you installed phonopy, which in your case seems to be "/home/IITJHOME/ambeshst/win2k13mpi/phonopy". username@computername:~/phonopy-1.10.0$ source ~/.bashrc username@computername:~/phonopy-1.10.0$ cd example/NaCl-wien2k username@computername:~/phonopy-1.10.0/example/NaCl-wien2k$ phonopy --wien2k -c NaCl.struct -d --dim="2 2 2" _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_||_||___/ 1.10.0 Python version 2.7.6 Creating displacements Settings: Supercell: [2 2 2] Spacegroup: Fm-3m (225) Number of non-equivalent atoms in NaCl.structS-001: 24 Number of non-equivalent atoms in NaCl.structS-002: 24 disp.yaml and supercells have been created. _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| username@computername:~/phonopy-1.10.0/example/NaCl-wien2k$ phonopy --wien2k -f NaCl-001.scf NaCl-002.scf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_||_||___/ 1.10.0 ** Wien2k FORCE_SETS support is experimental. Your feedback would be appreciated. ** Drift force of NaCl-001.scf 0.00429688 -0. -0. This drift force was subtracted from forces. Drift force of NaCl-002.scf 0.00020313 -0. -0. This drift force was subtracted from forces. FORCE_SETS has been created. _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| On 2/13/2016 12:08 AM, Rajneesh Chaurasiya wrote: Dear Gavin, I have installed newer version of phonopy package https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download and it required the scf2forces which i get from http://www.wien2k.at/reg_user/unsupported/ but it showing the error, which i have seen in the previous message. but as per your suggestion if i use he experimental support option in Phonopy 1.10.0 [ http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface ]: means phonopy --wien2k -f case-001.scf case-002.scf then it showing error some error. Traceback (most recent call last): File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ? from phonopy import * ImportError: No module named phonopy so i dont know that the installed phonopy is compatible with the wien2k or not. please give me your ideas why this is happening. ___ 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] 3D band dispersion
Dear Peter Blaha, I want to plot the three dimensional band dispersion (kx, Ky, and E). For this I need to know the energy eigen values of all the k-points (Not only the irreducible, but all) in the entire brillouin zone. How to directly extract the kx, ky, kz and corresponding E values from the scf calculation? -- best wishes Subhasis ___ 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] Energy convergence with spin-orbit
Convergence, in particular at surfaces and with localized states at EF, can be difficult. In particular, the default TETRA method might give problems due to the missing 3rd dimension and TEMP/TEMPS with some broadening (try as small as possible (0.002) first, but eventually you need to increase it a little. Also a too crude k-mesh can give problems and eventually you need to increase it. In any case, for a magnetocrystalline anisotropy usually huge k-meshes are necessary and careful testing is necessary, otherwise you get meaningless numbers. Am 12.02.2016 um 13:17 schrieb Islam, Md F: Dear Wien2k users, I am trying to do a magnetic impurity calculation on a surface including spin-orbit coupling. I set the energy and charge convergence to 0.1 and 0.001, respectively. The calculation is well converged if magnetization is in-plane but for out of plane magnetization it is not converging. While charge satisfies convergence criterion very well, the energy keeps oscillating near the 3rd/4th decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but nothing seems to be working for about 2 months. For larger mixing, job crashes with QTL-B error. I would appreciate if you can give me some suggestion to resolve the problem. I am also wondering if anyone has done any anisotropy calculation with both self-consistent and non self-consistent methods and whether they give the same anisotropy energy. Thanks, Fhokrul ___ 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 -- -- 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/staff/tc_group_e.php -- ___ 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] 3D band dispersion
x kgen -fbz Am 13.02.2016 um 19:43 schrieb Subhasis Samanta: Dear Peter Blaha, I want to plot the three dimensional band dispersion (kx, Ky, and E). For this I need to know the energy eigen values of all the k-points (Not only the irreducible, but all) in the entire brillouin zone. How to directly extract the kx, ky, kz and corresponding E values from the scf calculation? -- best wishes Subhasis ___ 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 -- -- 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/staff/tc_group_e.php -- ___ 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] Error in WIEN2k 14 MPI Jobs
Hello, My WIEN2k 14 serial jobs run fine but my MPI jobs always crash in the first SCF cycle. I get the following message in the log file: LAPW0 END PuO2_bulk.scf1up_1: No such file or directory. grep: *scf1up*: No such file or directory PuO2_bulk.scf1dn_1: No such file or directory. grep: *scf1dn*: No such file or directory FERMI - Error cp: cannot stat `.in.tmp': No such file or directory > stop error Please note that the code compiled correctly; the details of the OPTIONS file are shown below. current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(MKLROOT)/include/intel64/lp64 current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(MKLROOT)/include/intel64/lp64 current:FFTW_OPT:-DFFTW3 -I/opt/apps/intel16/cray_mpich_7_2/fftw3/3.3.4/include current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/intel16/cray_mpich_7_2/fftw3/3.3.4/lib current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)/libmkl_lapack95_lp64.a -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)/ -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) current:MPIRUN:/opt/apps/tacc/bin/mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:MKL_TARGET_ARCH:intel64 Any help would be much appreciated. Thanks, Valerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in WIEN2k 14 MPI Jobs
There is not much information in your mail about an error message. It seems clear that it fails in the lapw1 step (but even this could be a follow-up of a problem in lapw0). Very often the problem lies in the definition of the "blacs"-library. You have: -lmkl_blacs_lp64 but this must be adapted to your specific mpi-version. In the scalapack-libraries there are blacks for intelmpi, openmpi and a generic one. You have to find out which of these libraries are appropriate for your mpi. Am 14.02.2016 um 00:45 schrieb Valerie Base: Hello, My WIEN2k 14 serial jobs run fine but my MPI jobs always crash in the first SCF cycle. I get the following message in the log file: LAPW0 END PuO2_bulk.scf1up_1: No such file or directory. grep: *scf1up*: No such file or directory PuO2_bulk.scf1dn_1: No such file or directory. grep: *scf1dn*: No such file or directory FERMI - Error cp: cannot stat `.in.tmp': No such file or directory > stop error Please note that the code compiled correctly; the details of the OPTIONS file are shown below. current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(MKLROOT)/include/intel64/lp64 current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(MKLROOT)/include/intel64/lp64 current:FFTW_OPT:-DFFTW3 -I/opt/apps/intel16/cray_mpich_7_2/fftw3/3.3.4/include current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/intel16/cray_mpich_7_2/fftw3/3.3.4/lib current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)/libmkl_lapack95_lp64.a -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)/ -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) current:MPIRUN:/opt/apps/tacc/bin/mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:MKL_TARGET_ARCH:intel64 Any help would be much appreciated. Thanks, Valerie ___ 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 -- -- 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/staff/tc_group_e.php -- ___ 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
