[Wien] ifort + mkl on xeon cpu
Dear all, What is the currently recommended version of ifort+mkl for compiling Wien2k? Also, could anyone advice me on optimal compiler options for x64 Linux (openSuSE 12.1/12.2), Intel Xeon W3550 4core processor, 8GB RAM, single machine configuration (no MPI, only k-point parallelization). Thanks in advance! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing University of Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202
[Wien] Hi
Dear Dr Blaha, Greetings from Rajagopalan Anna University Chennai I am doing the Band structure calculation for Co2FeSi The space group is 225 The lattice parameter is taken from the x-ray work I like to see the half metallicity in the compound I did LDA, GGA and LSDA+U By doing doing LSDA+U I am able to see half metallicity in the compound and I am able to get the gap also Next I like to calculate the elastic properties Here I am facing a problem I am getting a negative value for C44 and C11 -- C!2 is also negative This means that the system is not stable in this structure I repeated the calculation number of times and I am getting the same result I calculated the elastic properties for number of A3B compounds and checked with the reported results I get a good agreement I donot know why for this compound namely Co2FeSi I am getting such a result Will you kindly tell me the possible reason As per x-ray results the space group is 225 for Co2FeSi and it is stable Regards and greetings Rajagopalan -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121212/3bfe33c1/attachment.htm