Re: [Wien] Extra vertical lines in bandstructure in spaghetti

I quickly created a WIEN2k 17.1 test case (as shown below) and believe I have reproduced the issue. The 7_SrPtAs.bands.agr that was generated shows 6 lines between the M and K labels with data toler /1.d-07/.  The 5_SrPtAs.bands.agr that was generated using data toler /1.d-05/ does not have

Re: [Wien] Wien Digest, Vol 147, Issue 4

Dear  Users    In calculating YFe2  I got this result for the moment as follows SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =   -0.98948 :MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.31749 :MMI002: MAGNETIC MOMENT IN SPHERE   2    =   

Re: [Wien] dstart error when run 'init_lapw' from terminal

Thank you all. I use 'init_lapw' and follow all steps. I verify that all necessary files for dstart are generated. I follow Govin suggestion and fgenerate .machines file and execute 'x dstart -p' and I think it solved my problem On 22 February 2018 at 03:15, Gavin Abo

Re: [Wien] dstart error when run 'init_lapw' from terminal

Good to hear that your problem seems to be solved. If you use serial mode "x dstart -p" again and encounter a problem, below is possibly an error message improvement for dstartpara_lapw that one could try.  It's the dstartpara_lapw.patch at:

Re: [Wien] Wien Digest, Vol 147, Issue 4

On Sat, Feb 24, 2018 at 11:46:06PM +, Badis Bennecer wrote: > Hi > > It looks like the total magnetic moment in the cell, with Z=2 (unit cell > defined in your case.structure) > > (( 2.8*2)*2+(-0.31749*2)+( -0.98948)= 8,4472-0,63498--0.98948=6,82274 > (unity) Dear Badis, Sorry, but I

Re: [Wien] Wien Digest, Vol 147, Issue 4

Dear Victor, If you remove the space between « print » and the first parenthesis, you can do it in python 3 ; this is the print function. Best regards, William > Le 25 févr. 2018 à 08:04, Badis Bennecer a écrit : > > Dear Victor, > I must confess, that when I wrote

Re: [Wien] Wien Digest, Vol 147, Issue 4

On Sun, Feb 25, 2018 at 08:17:55AM +0100, William Lafargue-dit-Hauret wrote: > Dear Victor, > If you remove the space between « print » and the first parenthesis, you can > do it in python 3 ; this is the print function. Before we enter in an interminable war of languages my print ((

Re: [Wien] Wien Digest, Vol 147, Issue 4

Maybe they are saying that by using the MULTI values given in case.struct: :MMTOT = :MMI002*MULTI_Fe + :MMI001*MULTI_Y + :MMINT [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16320.html ] :MMTOT = 2.8*4 + (-0.31749*2)  + (-0.98948) = 6.82026 (same as MMTOT but to 4

Re: [Wien] Wien Digest, Vol 147, Issue 4

On Sun, Feb 25, 2018 at 06:06:39AM +, Badis Bennecer wrote: > Dear Victor, > > > It is minus signs Badis, Sorry, but my main question was the language (computer language). Otherwise print (( 2.8*2)*2+(-0.31749*2)+( -0.98948)) the result is 6.82026 Maybe you were using some form of