[Wien] big QTL-B when excutables compiled with ifort10.1 and mkl10.0

[Xing Gao]

Dear Dr.Blaha,

I just have chance to compare this two calculations step by step. The initial step does not show any significant difference, except that the default GMAX in case.in2 is 12 in version 08 and 14 in version 06.

After I run lapw0 and compare output in scf0, I find out that there are big difference of EFG at some atoms between these two versions (:EFG and :ANG).  And the Density integrals are about 2.5 Ry different.

I know there are lots of improvement changes from version 06.3 to 08.2 in lapw0. But should I expect this much difference?

Running lapw1 at Gamma point, I do not find out significant change in their eigenvalues (the difference is about the 3 digit after point). Therefore, I still cannot figure out why I got big QTL-B value in version 08_2 compiled with Intel?

Best,

Gao

--- On Thu, 12/4/08, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Subject: Re: [Wien] big QTL-B when excutables compiled with ifort10.1 and mkl10.0
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Thursday, December 4, 2008, 1:26 AM

> Recently I am trying to run wien2k_08.2 on  an x86_64 machine with Intel 
> Xeon processors. There is no problem with the compilation (ifort 10.1 
> and mkl 10.0) and it works fine for several calculations. However, I did 
> get one problem in a system containing rare-earth element Yb. The 
> program stopped at the very first iteration with big QTL-B values. I am 
> sure the structure file is correct. I have the same RMT values for all 
> atoms, the Kmax is not very big, and the Fermi level is about 0.43. 
> Normally I should not expect this error. Actually, I did this 
> calculation with WIEN2k_06.3 compiled with PGI compiler and ACML library 
> on another machine with AMD processor before. There is no problem at 
> all. Therefore, I do not think that the ghost state is real here. My 
> question is if there is something different in version 06_3 and 08_2 (I 
> checked the update info, it seems this is not the case, I do not use 
> iterative diagonalization and run the program with k-point 
> parallelization only) or it is due to the compilation?

When you have a working installation, compare the two calculations step 
by step, starting with the initialization,....

> I also have another trouble related to spaghetti. There is no problem to 
> run spaghetti with total number of eigenvalues less than 1000, but will 
> get segmentation fault with total number of eigenvalues more than 1000 
> on both machines mentioned above. When I debug the program and the error 
> is "Subscript out of range for array k_name (spag.f: 162)". Has
anybody 
> met this kind of problem before?

edit spag.f and change
       NEVL=1000
to a larger value.
PS: 1000 electrons means typically 100 atoms and usually a 
"bandstructure" for such large unit cells is not really very 
interesting.....
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