Re: [Wien] error in x wplot -wf

2024-05-03 Thread Peter Blaha
Check your struct file if the local rotation matrices are properly defined (and orthogonal). It could also be, that the test in  SRC_wplot/modules_rc.F:  all(abs( matmul(A, transpose(A)) - Id(size(A,1)) )    < MAT_TOL is too fine and a larger value of MAT_TOL should be set in this file. print

Re: [Wien] Optics/x joint working only with prec 1 and NOT with prec 2.

2024-05-03 Thread Peter Blaha
The optics package does not work with HDLOs. You must use: init -prec 2 -nohdlo Am 03.05.2024 um 14:15 schrieb Pranjal Nandi: Dear Community, Hello. W2K version 23.2. Runing in parallel mode with 10 locahosts. When I run the optics (and x joint) after running the scf with prec 1, everythi

[Wien] Optics/x joint working only with prec 1 and NOT with prec 2.

2024-05-03 Thread Pranjal Nandi
Dear Community, Hello. W2K version 23.2. Runing in parallel mode with 10 locahosts. When I run the optics (and x joint) after running the scf with prec 1, everything works fine and I get a proper eloss file. When I do the same thing with prec 2, in the eloss file everything is zero. The attac