Re: [Wien] Upgrade to WIEN2k_19.1_lapw2_error

2019-12-05 Thread Gavin Abo
It should be normal to have empty .error files.  When the program is running, it typically adds an ERROR text message to the file. The ERROR text message is then removed to make the file empty if the program completes successfully.  So if the .error files are non-empty with an ERROR message

Re: [Wien] Upgrade to WIEN2k_19.1_lapw2_error

2019-12-04 Thread Gavin Abo
If my x_lapw.patch is of interest for fixing that error, it is at: https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1 On 12/4/2019 3:25 PM, Peter Blaha wrote: Please search the mailing list. This problem with gfortran was reported and fixed before. Am 04.12.2019 um 18:37 schrieb

Re: [Wien] Upgrade to WIEN2k_19.1_lapw2_error

2019-12-04 Thread Peter Blaha
Please search the mailing list. This problem with gfortran was reported and fixed before. Am 04.12.2019 um 18:37 schrieb Ashwani Kumar: Hi,    I upgraded wien2k version from 16 yo 19.1 (remove earlier one, fresh installation of W2K_19.1) on 6 core(x2thread) PC. This time LIBxc, fftw3 also

Re: [Wien] Upgrade to WIEN2k_19.1_lapw2_error

2019-12-04 Thread Laurence Marks
Is this the same file as before (oxylate)? The structure you sent is obviously very wrong (missing H I suspect), so will never work. Did you check a standard, e.g. TiC? N.B. for some volunteer. It would be good to have a little utility that checks the sanity of a Wien2k installation, e.g. doing

[Wien] Upgrade to WIEN2k_19.1_lapw2_error

2019-12-04 Thread Ashwani Kumar
Hi, I upgraded wien2k version from 16 yo 19.1 (remove earlier one, fresh installation of W2K_19.1) on 6 core(x2thread) PC. This time LIBxc, fftw3 also installed and suitable libraries linked to compiler option in site configuration (as mentioned in mailing list threads). WIEN2k_19.1 compiled