[Wien] rare earth + Mo system

, Acharya Prafulla Chandra Road Kolkata - 79, India Cell No. 09830159422 ? ? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111027/bf9bc6d6/attachment.htm

[Wien] rare earth + Mo system

/20111027/fe6877f1/attachment.htm

[Wien] Problem with electron density

Dear users I've been having trouble with the plot electron density. All other functions work perfectly, except the electron density. I'm sending a file that shows the problem. regards Antonio Vanderlei

[Wien] lapw1 divide by zero error

Hello, I am getting a divide by zero error in the lapw1 routines. I compiled with the ifort 10 and mkl 9 compilers. To compile completely with no errors, I had to make the following changes n SRC_lapw1/hamilt.F program below for me using an older compiler. ! in case of older mk/vml you may

[Wien] lapw1 divide by zero error

The changes you made should not matter, since you changed the complex version and TiC (and line 384) are for the real version. Two thoughts: a) Download a clean version of SRC_lapw1 from the website, unzip/untar it and do a sdiff of hamilt.F to ensure that you have changed nothing else by

[Wien] lapw1 divide by zero error

I tried removing the -DINTEL_VML and it now the scf cycle works just fine. Should I leave it like this, or should I re-compile the whole thing without -DINTEL_VML. Or should I do something different. Thanks, Jason Quoting Laurence Marks L-marks at northwestern.edu: The changes you made

[Wien] lapw1 divide by zero error

I am pretty sure that you have now isolated the problem to the libsvml that you are using. The quickest method (for you) is to remove it from the options then recompile everything, I think there are a few other (not many) codes that use the Intel vector library. It will make the code slightly