[Wien] error in factorization while executing BoltzTrap

2014-08-06 Thread dp rai
Dear wienkusers I am trying to calculate the transport properties of Fe2MnCrSi compound. While executing BoltzTrap I encounter some error like error in factorization. May I kindly know how to solve this problem. With regards DP Rai India ___

[Wien] ifort compiler options

2014-08-06 Thread James Peter
Hi, Recently, I recompiled WIEN2k_13 with -O3 option. (I used to use the default option O2). The full compiler option is as follows -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -O3 I calculated the band structure of CsTlCl3 in high symmetry structure (struct

Re: [Wien] ifort compiler options

2014-08-06 Thread Laurence Marks
Sadly, no surprise. Intel sometimes designs ifort for speed more than accuracy, and they have done some things recently that can reduce accuracy. Put -O3 immediately after -FR, the order matters. It may be better, or not. On Aug 6, 2014 12:03 PM, James Peter jsqdmgl...@gmail.com wrote: Hi,

Re: [Wien] ifort compiler options

2014-08-06 Thread Fecher, Gerhard
Maybe try also: -fltconsistency and / or -fp-model strict (or -fp-model precise might be enough) I don't have all switches at hand, but there are more about floating point operations found in the manual of the compiler The warning of INTELL is: Note The options set by the O option may change

Re: [Wien] error in factorization while executing BoltzTrap

2014-08-06 Thread Gavin Abo
Maybe the BoltzTraP interpolation scheme (src/fite4.F90) has failed because your k-mesh is too course. You could try increasing the number of k-points to create a fine k-mesh (x kgen) followed by regenerating case.energy[up/dn] (x lapw1 [-up/-dn])