[Wien] help :relaxation structure

2018-05-29 Thread BUSHRA SABIR
Hello wien2k users, I am working on complex metallic structure(30 atoms), while relaxing structure in scf, i use forces to relax with runsp_lapw -ec 0.01 -cc 0.0001 -fc 0.1 -i 40 -p at 12*12*1 k mesh, after 150+ cycles graping warning command i receive following error(grep -e WARNING *.scf

[Wien] New IRelast2D Package

2018-05-29 Thread morteza jamal
IRelast2D  is a package for finding elastic constants of 2D-materials (surfaces).It was developed by Morteza Jamal(m_jama...@yahoo.com) and is distributed as a commercial package. Formore information please contact the author. ___ Wien mailing

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

2018-05-29 Thread Pavel Ondračka
On Tue, 2018-05-29 at 13:58 +0200, Peter Blaha wrote: > I'm working on the new distribution, WIEN2k_18, where this variable > should be initialized. > > It should come out within the next days ... Thanks a lot, I'm looking forward to the new release. Best regards Pavel > > On 05/29/2018 12:36

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

2018-05-29 Thread Peter Blaha
I'm working on the new distribution, WIEN2k_18, where this variable should be initialized. It should come out within the next days ... On 05/29/2018 12:36 PM, Pavel Ondračka wrote: On Wed, 2018-05-09 at 14:17 -0500, Laurence Marks wrote: You are right, this is a bug (potentially severe). In

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

2018-05-29 Thread Pavel Ondračka
On Wed, 2018-05-09 at 14:17 -0500, Laurence Marks wrote: > 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). Will there be a fix for this bug? Best regards Pavel >