Re: [Wien] LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.010000

Thank you very much, it worked. It is a B lattice and the Oxygen has a multiplicity of 48. I ended up doing echo 0.4 > .pratt and set tolf=0.01 with -fc 0.001 but since it was taking a large amount of time I stopped with forces below 0.1. Best regards, Rui Costa. On 20 June 2018 at 06

[Wien] LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.010000

he problem is a low RKmax but I have done the calculations from RKmax=6 to 10 and the warning persists. Also, if I do a 1x1x1 P supercell (160 atoms) this warning disappears. Should I increase the RKmax until I no longer get the warning or is there an alternative? Best regards,

[Wien] Convergence of magnetic moment

est regards, Rui Costa. ___ 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-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Installation with MPI and GNU compilers

Now my only problem seems to be "-it" flag not working. Best regards, Rui Costa. > ___ 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] Installation with MPI and GNU compilers

I did the benchmark test with the -DINTEL_VML_HAMILT, but since my email was too big it was waiting for confirmation, so I'll divide it: I added the print statement to the inilpw.f file and I get the same results, i.e., it prints only: iunit = 4 iunit = 5 iunit = 6 Even when I run the simulatio

Re: [Wien] Installation with MPI and GNU compilers

compilers. To use the libmvec library I would have to change a few lines of code in the mkl libraries and that is beyond my computer skills. Best regards, Rui Costa. On 30 April 2018 at 20:57, Pavel Ondračka wrote: > -- Původní e-mail ------ > Od: Rui Costa > Komu: A Maili

Re: [Wien] Installation with MPI and GNU compilers

TE not allowed after EOF marker, possibly use REWIND or BACKSPACE > stop error The "TiC.storeHinv_proc_0" file is empty and I can't find the file " jacdavblock_tmp_.F". What could be the problem? Best regards, Rui Costa. On 5 April 2018 at 11:18, Pavel Ondračka

Re: [Wien] Installation with MPI and GNU compilers

ot running because the packages were not compiled and in the end everything was poorly installed. Thank you for your help. Best regards, Rui Costa. On 4 April 2018 at 04:48, Gavin Abo wrote: > Some comments: > > I haven't seen many mailing list posts about using a gfortran-based

[Wien] Installation with MPI and GNU compilers

earching them but I can't find them. What libraries are these? Do they have different names? I'm sorry for the long post. Best regards, Rui Costa. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/ma