Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

2016-12-27 Thread Arena Konta
Dear Dr. Kroeker I increased the NKP parameter in the param.inc file (NKP = 2), then rebuild wn_readbands and still the same error in program Thanks in advance, Arena ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] L2main - QTL-B Error

2016-12-27 Thread Rajneesh Chaurasiya
Dear Wien2k User, I initialized the 2D monolayer at different K points 4*4*1, 5*5*1, 6*6*1, and 7*7*1 and also varied the energy parameter 0.3 to 1.1 but when i gave the k points 8*8*1 then it gives the *L2main - QTL-B Error. *So i changed the E parameter from 0.3 to 1.1 and also the RKmax value

Re: [Wien] Compilation error with libxc

2016-12-27 Thread Peter Blaha
On 12/24/2016 03:24 PM, Dr. K. C. Bhamu wrote: Dear Users, I compiled Wien2k_16.1 without any error on latest 64 bit Ubuntu OS on Lenovo laptop with ifort+cc (2015). If I install with LIBXC, I am getting below error(compile.msg file is attached here): Compile time errors (if any) were:

Re: [Wien] L2main - QTL-B Error

2016-12-27 Thread Peter Blaha
In most cases where QL-B occurs, the case.struct file is wrong. There are some cases (samll RMTs), where the default input can give problems. I have described how to analyse qtl-b errors several times in the mailing list. Just the message: qtl-b errors occur, please help; gives us no

Re: [Wien] mpi compilation problem

2016-12-27 Thread Peter Blaha
The attached hmsec.F for lapwso contains the old and new Scalapack routines. Add -Dold_scalapack to the parallel compiler options. Please note: There are cases, where the old Scalapack diagonalization fails. On 12/23/2016 03:47 PM, cesar wrote: Hi, I'm having a problem to get WIEN2k_16

[Wien] Optic error

2016-12-27 Thread GOUTAM KUMAR GUPTA
Dear all I am trying to simulate Cu2ZnSnS4 structure. I have done the initialization and scf run. Now in property calculation i calculated the DOS. However during optical property calculation i am getting error of "Cannot allocate array - overflow on array size calculation". I have used K points

[Wien] maximum number of inequivalent k-points in case.outputkgen

2016-12-27 Thread Arena Konta
Dear Prof. Blaha and Dr. Kroeker Thank you for your prompt responses and attached file. As suggested Dr. Kroeker, I increased the numbers in arbmsh.f. The stars disappeared in outputkgen files. I also used the wien2k files attached by prof. Blaha and it works properly. However, I still

Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

2016-12-27 Thread Martin Kroeker
To get around the error in xcrysden, you need to increase the NKP parameter in the param.inc file that comes with the parts of SRC_spaghetti included with xcrysden (xcrysden-1.5.60/F/SRC_spaghetti/param.inc) and rebuild wn_readbands -- Dr. Martin Kroeker

Re: [Wien] mpi compilation problem

2016-12-27 Thread César
Hi, Thank you in advance. I will check your solución as soon as i could but I am pretty sure it will be fine. Seems like the new mkl does not installs cluster libs under a non-commertial license. For now, I ve got no errors during the compilation by using the static libscalapak.a from