Re: [Wien] LOPW error

2016-02-29 Thread delamora
febrero de 2016 06:39 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] LOPW error I was doing H2O and I had r*k max =2 which is too low... so I put r*k max=7 and it ran Thank you De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Laurence

Re: [Wien] LOPW error

2016-02-29 Thread delamora
Asunto: Re: [Wien] LOPW error What rkmax? On Feb 29, 2016 6:07 PM, "delamora" mailto:delam...@unam.mx>> wrote: Dear WIEN2k community, I made a simple hexagonal cell with Gd and O; - Title H LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 6.

Re: [Wien] LOPW error

2016-02-29 Thread Laurence Marks
What rkmax? On Feb 29, 2016 6:07 PM, "delamora" wrote: > Dear WIEN2k community, > I made a simple hexagonal cell with Gd and O; > - > Title > H LATTICE,NONEQUIV.ATOMS: 2 > MODE OF CALC=RELA unit=ang > 6.614044 6.614044 10.960416 90.00 90.00120.00 > ATOM

[Wien] LOPW error

2016-02-29 Thread delamora
Dear WIEN2k community, I made a simple hexagonal cell with Gd and O; - Title H LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang

Re: [Wien] LOPW error

2013-05-02 Thread Peter Blaha
Please search the mailing list. A fix was posted for this before. On 05/01/2013 09:58 AM, Hajar Nejati wrote: dear dr. Blaha and wien2k users I have maked a graphane structure with atom by atom positions in unit cell (for core hole approximate). when I run scf, this error appears: ** Error in

Re: [Wien] LOPW error

2013-05-01 Thread Laurence Marks
Try increasing RKMAX. There is a patch being tested which Peter Blaha has developed -- he will respond if increasing RKMAX does not work for you. On Wed, May 1, 2013 at 2:58 AM, Hajar Nejati wrote: > dear dr. Blaha and wien2k users > I have maked a graphane structure with atom by atom positions

[Wien] LOPW error

2013-05-01 Thread Hajar Nejati
dear dr. Blaha and  wien2k users I have maked a graphane structure with atom by atom positions in unit cell (for core hole approximate). when I run scf, this error appears: **  Error in Parallel LAPW1 Error in LAPW1  'LOPW' - Plane waves exhausted Error in LAPW1  'LOPW' - Plane waves exhausted

[Wien] LOPW error

2011-11-11 Thread Peter Blaha
Check the mailing list. I'm pretty sure this was discussed before, and even exactly for the In2O3 case. Am 11.11.2011 16:29, schrieb ali ghafari: > Dear Prof. Blaha > > I did successful calculation for In2O3 with 400 K-point but when I changed > only K-point to 3 while others parameter were

[Wien] LOPW error

2011-11-11 Thread ali ghafari
Dear Prof. Blaha I did successful calculation for In2O3 with 400 K-point but when I changed only K-point to 3 while others parameter were same as before. I got LOPW error. I couldn't find any information about it in the UG and mailing list. Best Regards ?Ali -- next part --