Re: [Wien] LOPW error

2016-02-29 Thread delamora
gt; en nombre de delamora <delam...@unam.mx> Enviado: lunes, 29 de 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 _

Re: [Wien] LOPW error

2016-02-29 Thread delamora
lunes, 29 de febrero de 2016 06:10 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] LOPW error What rkmax? On Feb 29, 2016 6:07 PM, "delamora" <delam...@unam.mx<mailto:delam...@unam.mx>> wrote: Dear WIEN2k community, I made a simple hexagonal cell with Gd and

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

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

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 hajar.nejatip...@yahoo.com wrote: dear dr. Blaha and wien2k users I have maked a graphane structure