[Wien] libbls.so.3 Error in running Boltztrap code

2015-12-16 Thread saurabh singh
Dear Wien2k users, I have installed the Boltztrap code in my Laptop having processor Intel® Core™ i3-5010U CPU @ 2.10GHz × 4, OS 64-bit. I have installed the ubuntu 14.04 LTS OS in my laptop, after running the program from the directory /home/saurabh/program/boltztrap/src I added the following

Re: [Wien] libbls.so.3 Error in running Boltztrap code

2015-12-16 Thread Pavel Ondračka
saurabh singh píše v St 16. 12. 2015 v 20:26 +0530: > Dear Wien2k users, > > I have installed the Boltztrap code in my Laptop having processor > Intel® Core™ i3-5010U CPU @ 2.10GHz × 4, OS 64-bit. I have installed > the ubuntu 14.04 LTS OS in my laptop, after running the program from > the

[Wien] Elastic constant calculation for tetragonal system

2015-12-16 Thread Muhammad Sajjad
Dear all Can we use same method to calculate elastic constant for tetragonal system as we do for cubic system? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] MBJ, case.in0_grr

2015-12-16 Thread tran
Hi, MSR1 and PRATT (not PRRAT) should obviously lead to the same results as long as you let the calculations run until they are sufficiently well converged. By default a calculation stops after 40 iterations even if the convergence criteria are not reached. Execute run_lapw with option "-i 100"