NWchem only recognizes P1 space group

From NWChem

Viewed 269 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 3
Posts 4
Dear all,

I seem to have a problem with symmetry groups. Apparently, whichever space group name or number I use with "symmetry" command, nwchem does not recognize it and uses P1 as indicated in .cif output. Is it a bug?
I also read this in the documentation :
"Since no space group symmetry is available yet other than P1, input of cell parameters is relative to the primitive cell. For example, this is the input required for the cubic face-centered type structure of bulk MgO." but why we have space group names available?

Here is my input:
(note that omitting "group" or using group number does not work either)

title "quartz"

start quartz

memory 2048 mb

permanent_dir /work/chme412/kkoocheki/Quartz/perm
scratch_dir /work/chme412/kkoocheki/Quartz/scr

geometry units angstroms center noautosym noautoz print  
 system crystal 
   lat_a 4.916d0 
   lat_b 4.916d0 
   lat_c 5.4054d0 
   alpha 90.0d0 
   beta 90.0d0 
   gamma 120.0d0 
 symmetry group P3_221
 O 0.4135 0.2669 0.1191
 Si 0.4697 0.0 0.0

set nwpw:cif_filename quartz_geom_221

 xc pw91lda
 mult 1
 ewald_rcut 3.0
 ewald_ncut 8
 monkhorst-pack 4 4 4
 cutoff 25.0
task band energy
Edited On 11:48:29 AM PDT - Fri, Apr 14th 2017 by Kianooshk

Forum >> NWChem's corner >> General Topics

Who's here now Members 0 Guests 0 Bots/Crawler 1

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC