Re: [Wien] Error in vorbup

2014-03-26 Thread Gavin Abo
The message "error in vorbup." is similar to "Error in Vorb", so something might be wrong with your case.inorb or case.indm(c) file [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012272.html]. On 3/26/2014 10:31 AM, mouhamed mahdi wrote: /Dear wien2k developers and users: //

[Wien] Error in vorbup

2014-03-26 Thread mouhamed mahdi
*Dear wien2k developers and users: **I encountered a problem while trying LSDA+U calculation. The system is ** Gd, and I want to apply orbital potential to d electrons * *after lapw in scf 1st cycle i v got this erreor * *error in vorbup.* *no other thing to sais so pl help* *i ll send y ev

Re: [Wien] so interaction

2014-03-26 Thread tran
Hi, It is not very clear what you want to do. The correct procedure is to create case.inorb and case.indm(c) for orb and execute the script initso_lapw which will create/modify some files. Then, for spin-polarized systems the calculation is started with runsp_lapw -orb -so ... On Wed, 26 Mar 20

Re: [Wien] so interaction

2014-03-26 Thread Hemza Kouarta
Hi , I am running wien2k 11 ,i tried tu run "so" with "orb"+dm . i fellow the instruction : i run "sp" ,then so,then orb , but , when i switching to "-orb" it give me an error in "uporb" after lapw0 as : lapw0 stop error my struct is hexagonal "2H-NbSe2" doped with Fe, 2014-03-25 20:17 GMT+01:0

Re: [Wien] volume optimization of hcp type metal

2014-03-26 Thread Lyudmila Dobysheva
On 26.03.2014 06:23, bruce.tian wrote: >More larger values will make the core electrons leaking. Larger values of Rmt >decrease the core electrons leakage. >Smaller volume will cause error in calculation. What error? >NMhcpNi-6 >H   LATTICE,NONEQUIV.ATOMS:  1 >MODE OF CALC=RELA unit=ang > 

Re: [Wien] mBJ parameters

2014-03-26 Thread tran
Hi, The parameters A, B and e have to be specified at lines 1, 2 and 3 of case.in0abp, respectively. If they are present, then they are read (in free format) and used. If case.in0abp is empty, then the values a=-0.012, b=1.023, p=0.5 (original mBJ) are used. F. Tran On Wed, 26 Mar 2014, nju...@

[Wien] mBJ parameters

2014-03-26 Thread njudyp
Dear allI read the paper of David Koller (PRB 85, 155109(2012)), in which he mentioned that one can set some other mBJ parameters. However, I find, in the user's guide, that one can define them in case.in0abp. Just put 3 values A,B,e. My question is that what is the format of the case.in0abp? Wh

Re: [Wien] volume optimization of hcp type metal

2014-03-26 Thread Peter Blaha
Why would you want to further decrease RMTs ? x nntells you that you have plenty of space before spheres would overlap. At your smallest volume you have now a pressure of just -3 GPa, so you are close to the minimum. Just continue using smaller volumes. On 03/26/2014 03:23 AM, bruce.tia