[Wien] wien2k: mailinglist test after update

Dear wien2k users, Sorry for this mail. We had a system upgrade and this mail is just to verify if everything has worked out. Regards -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien

[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

Dear Prof.Peter Blaha, *Gavin Abo * and all As you all know from my previous mails, I am trying to calculate optical properties of HgI2 and a lead based compound. Based on your suggestions I did calculations for HgI2. With out RLO's I did the optical properties calculation with inclusion of spin

[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

Dear Prof.Peter Blaha, *Gavin Abo * and all As you all know from my previous mails, I am trying to calculate optical properties of HgI2 and a lead based compound. Based on your suggestions I did calculations for HgI2. With out RLO's I did the optical properties calculation with inclusion of spin

[Wien] question about the Wien2k_14

Dear all: I have two questions about the new version. 1.How to avoid EFG-MATRIX is a NULLMATRIX? For cubic cell it is said running runsp -s -so lapw1 before normal scf can avoid the problem. But for v14 it seems does not work. What is the problem? Is the message EFG-MATRIX is a NULLMATRIX

Re: [Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

In your email, you can see 76 outmat.f. If you check line 76 in the file SRC_optic/outmat.f of WIEN2k 14.1, you can see that the line is: N4=NIN(NB1+1,NB2) On line 42 in SRC_optic/modules.frc, it looks like the NIN array is defined as: integer,allocatable :: NIN(:,:) It is an allocatable,

Re: [Wien] question about the Wien2k_14

I have two questions about the new version. 1.How to avoid EFG-MATRIX is a NULLMATRIX? For cubic cell it is said running runsp -s -so lapw1 before normal scf can avoid the problem. But for v14 it seems does not work. What is the problem? Is the message EFG-MATRIX is a NULLMATRIX important

[Wien] txspec with check bounds

FYI - Problem: Compiling txspec with -C (check bounds) in WIEN2k 14.1 results in an ifort forrtl runtime error Effects: Can prevent complete debugging of txspec with check bounds Fix: txspec.patch (attached) Previous discussion and alternate fixes:

Re: [Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

I don't think that adding an allocate statement is correct. In fact it should lead to an error when running the code, as NIN() is already allocated in sph-UP.frc. Maybe you case.inop file is wrong, (emin/emax), or you do not have a good case.vectorso file. Am 30.09.2014 00:10, schrieb Gavin