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
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
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
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
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:
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
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:
]
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
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