[Wien] FFTW3

. Any guidance would be appreciated. As there are only 16 cores on the machine, and it is not part of a larger network of compute nodes, I'm fairly certain that I don't need mpi, but I would be happy to be shown to be wrong. Art Edwards -- Arthur H. Edwards edwards...@fastmail.fm

Re: [Wien] New installation of W2k

3dc.outputnn GaN_3dc.struct_sgroup GaN_3dc.in1_st GaN_3dc.outputs GaN_3dc.struct_st GaN_3dc.in2c GaN_3dc.outputsgroup GaN_3dc.vspdn_st I can't thank you enough for sticking with this through several iterations. Now, I hope that my next questions will be more substantive. Art Edwards -- Arthur H. Edw

Re: [Wien] New installation of W2k

xceptions are > signalling: IEEE_DENORMAL 0.002u 0.000s 0:00.00 0.0% 0+0k 0+48io 0pf+0w -> check in GaN_3dc.outputs the symmetry operations, the point symmetries and compare with results from sgroup if you find errors (often from rounding errors of positions), apply x patchsymm -- Ar

Re: [Wien] New installation of W2k

ws to specify 3 divisions of G) I'm missing the line after inputfiles prepared, yet, in the kgen call, you see that no inversion is flagged. Art Edwards -- Arthur H. Edwards edwards...@fastmail.fm On Mon, May 25, 2020, at 5:56 AM, Gavin Abo wrote: > FYI, it looks like case.in1

Re: [Wien] New installation of W2k

useful. Art Edwards -- Arthur H. Edwards edwards...@fastmail.fm On Sun, May 24, 2020, at 11:40 PM, Peter Blaha wrote: > No, if you use the recommended scripts / procedure for initialization. > > You did not write how you did the calculations, so we can't help. > > w2web

[Wien] New installation of W2k

to do this copying chore. Thanks, Art Edwards -- Arthur H. Edwards edwards...@fastmail.fm ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail

[Wien] xc_f03_mgga_x_tb09_set_params

, lapw0 compiled successfully. Art Edwards -- Arthur H. Edwards edwards...@fastmail.fm ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail

Re: [Wien] possible bug in site_config for verion 17

Gavin: Thanks very much. That worked. Now, I'm getting problems with fftw3 compilation that I will detail in a succeeding email. Thanks for your remarkably rapid response Art Edwards -- Arthur H. Edwards edwards...@fastmail.fm On Sat, Dec 30, 2017, at 2:47 AM, Gavin Abo wrote

[Wien] possible bug in site_config for verion 17

a slightly more than casual look at the siteconfig_lapw script, and I can't see where this is happening. As I am completely stymied at this point, any help would be greatly appreciated. Art Edwards -- Arthur H. Edwards edwards...@fastmail.fm