Re: [Wien] Problem with dstart in new version 17.1

2017-08-14 Thread Fecher, Gerhard
et: Montag, 14. August 2017 15:46 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Problem with dstart in new version 17.1 You probably have to drop/change the optimization level and/or use -ftz (perhaps -noftz). I have seen related issues in mixer when small numbers are added leading to N

Re: [Wien] Problem with dstart in new version 17.1

2017-08-14 Thread Laurence Marks
You probably have to drop/change the optimization level and/or use -ftz (perhaps -noftz). I have seen related issues in mixer when small numbers are added leading to NaN's being output. I blame this on Intel, although I may be wrong. On Mon, Aug 14, 2017 at 7:49 AM, Fecher, Gerhard

[Wien] Problem with dstart in new version 17.1

2017-08-14 Thread Fecher, Gerhard
I experienced a problem with dstart of version 17.1, an error appears as given below when running a calculation for the attached structure (initialisation with defaults). A closer look, however, shows that this error does not result from lapw2 but from dstart. (I found NANs in some files used

[Wien] Problem at dstart

2014-12-09 Thread bayarr temuujin
Dear wien2k users, I have a problem, when i run dstart: At line 132 of file init.F (unit = 81, file = 'CuFe2O4.rsp') Fortran runtime error: End of file 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /home/temuujin/Desktop/Wien2K/dstart dstart.def failed my structer: CuFe2O4

Re: [Wien] Problem at dstart

2014-12-09 Thread Gavin Abo
For space group 227_Fd-3m, you need to enter the structure parameters in the Origin 2 setting, but it looks like you might have entered them in the Origin 1 setting [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html ]. On 12/9/2014 7:14 PM, bayarr temuujin wrote:

[Wien] problem with dstart

2013-03-05 Thread Serena Corallini
Dear all, we are interesting in some calculation for different kind of structure: the one that give the dstart problem is for the P4mm space group with cell built from 2 Perovskite units (2xABO3) removing the oxygen on the common face to simulate a vacancy. Initialization is ok up to

[Wien] problem with dstart

2013-03-05 Thread Peter Blaha
No, there is a previous error in the initialization in lstart. (case.rsp is created by lstart) Typically this may happen if your case.inst file is not consistent with the number of atoms in case.struct. I suggest to rm case.inst init_lapw On 03/05/2013 10:36 AM, Serena Corallini wrote:

[Wien] problem with dstart

2013-03-05 Thread Fecher, Gerhard
] Gesendet: Dienstag, 5. M?rz 2013 11:39 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] problem with dstart No, there is a previous error in the initialization in lstart. (case.rsp is created by lstart) Typically this may happen if your case.inst file is not consistent with the number of atoms