Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

Zamt is set by somm, which is a slightly inaccurate Simpson summation (the accuracy does not matter). Hence it does not need to be set previously. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

Laurence Marks píše v St 09. 05. 2018 v 11:51 +: > This appears to be due to a silly approach in gfortran, and almost > certainly is not an error/problem and can be ignored -- see https://s > tackoverflow.com/questions/44308577/ieee-underflow-flag-ieee- > denormal-in-fortran-77. > While I do

Re: [Wien] Fe3O4 run scf ROTDEF error

maybe it is the setup (choice of origin) of space group 227 use sgroup and accept (!) the new structure, then initialize SO as usual be sure that you have only a case.struct and not any case.struct_st files in your directory (principally you can start from the struct you did send, maybe it

Re: [Wien] Fe3O4 run scf ROTDEF error

Fe3O4.outputs Description: Binary data ___ 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

[Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

Sir, I am trying one most common example TiC in newly installed wien2k code. and getting following error: next is setrmt next is nn STOP NN ENDS specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.000 iix,iiy,iiz 5

Re: [Wien] Fe3O4 run scf ROTDEF error

Here I am attaching my case.struct and case.outputs files. I have checked but did not find anything. I will be grateful if someone can go through these files and point out the problems. Fe3O4s-o calc. M|| 0.00 0.00 1.00 F3 227_

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

This appears to be due to a silly approach in gfortran, and almost certainly is not an error/problem and can be ignored -- see https://stackoverflow.com/questions/44308577/ieee-underflow-flag-ieee-denormal-in-fortran-77 . _ Professor Laurence Marks "Research is to see what everybody else has

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

-- Původní e-mail -- Od: Laurence Marks Komu: A Mailing list for WIEN2k users Datum: 9. 5. 2018 18:18:21 Předmět: Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL " Zamt is set by somm, which is a slightly inaccurate Simpson

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

You are right, this is a bug (potentially severe). In my local version I replaced somm with a more standard integration as somm interpolates to the origin (which is not right). On Wed, May 9, 2018 at 2:11 PM, Pavel Ondračka wrote: > -- Původní e-mail --

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

-- Původní e-mail -- Od: Laurence Marks Komu: A Mailing list for WIEN2k users Datum: 9. 5. 2018 21:18:20 Předmět: Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL " You are right, this is a bug (potentially severe). In my

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

I can look -- but Peter is in charge of the code. On Wed, May 9, 2018 at 2:30 PM, Pavel Ondračka wrote: > -- Původní e-mail -- > Od: Laurence Marks > Komu: A Mailing list for WIEN2k users >