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Thread Title	Replies	Views	Last Action	Forum
NWPW Lattice Units? Started By : Mdsimulationgroup	4	101	Nov 20th 12:31 pm Bylaska	NWChem functionality
USE_MPIF4=y Started By : Jasno	1	363	Feb 14th 10:59 am Bylaska	Compiling NWChem
use nwchem as a library (plans) Started By : Stanos4	1	1159	May 19th 12:48 pm Bylaska	General Topics
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing? Started By : Hiromasa	9	1918	Mar 20th 8:34 pm Jhammond	General Topics
about wcut in nwpw_input? Started By : Kwaldner	2	1098	Feb 26th 4:55 am Kwaldner	Feedback
PSPW code seems to be completely broken Started By : Yesint	7	1120	Feb 24th 1:23 am Yesint	Feedback
Temperature is not controllable when using Nose-Hoover in CPMD Started By : Luyc	1	1235	Jan 17th 9:24 pm Bylaska	QMMM
Problem with frozen atoms Started By : Jfruggera	1	915	May 31st 8:45 am Bylaska	Running NWChem
Issue with pspw using nwchem 6.3 on AMD Bulldozer -- bug in nwchem 6.3? Started By : Ohlincha	6	3069	Sep 16th 5:04 pm Ohlincha	Compiling NWChem
NEB problem Started By : Pavlo4	4	1521	Jul 15th 7:36 am Pavlo4	Running NWChem
test example of SiC optimization Started By : Zhdsheng	1	3133	May 4th 8:14 am Bylaska	Running NWChem
Input Block 'String' Started By : Yangyue1209	10	3568	Mar 12th 9:07 pm Vladimir	Running NWChem
transition state searchin Started By : Edward.deira	2	4108	Jan 16th 9:30 am Bylaska	Running NWChem
Band structure - bad Brillouin zone Started By : Pecsabi	4	3469	Jan 11th 2:40 am Pecsabi	General Topics
MPI-parallel plane wave build Started By : Gabe	6	4295	Jan 10th 12:34 pm Bert	Compiling NWChem
A segmentation Violation error in the frequency analysis Started By : Futofuji	7	4225	Dec 23rd 1:52 pm Futofuji	Running NWChem
nwpw optimization wrong Started By : Jbaltrus	5	2504	Nov 12th 11:13 pm Jbaltrus	Running NWChem
Output eigenvectors/eigenfunctions in band calculations. Started By : Szapa	1	1641	Nov 6th 3:50 pm Bylaska	General Topics
SOLVED PDOS f electron state density zero. Started By : Davis68	3	2563	Oct 9th 6:21 am Davis68	Running NWChem
Atoms missing from the geometry. Started By : Davis68	10	3643	Aug 22nd 5:09 pm Bylaska	Running NWChem
Cmcm geometry failure after one energy calculation. Started By : Davis68	1	2319	Aug 21st 2:00 pm Bylaska	NWChem functionality
Large system with plane-wave dft Started By : Svitenkov	1	2374	Jul 23rd 10:54 am Bylaska	General Topics
Periodic systems Started By : JimW	5	4411	Jun 14th 12:25 pm Bert	NWChem functionality
pspw convergence problem Started By : Lemonseed	1	1997	Mar 30th 5:54 pm Bylaska	Running NWChem
hybrid functionals with band Started By : Jbaltrus	3	2392	Feb 7th 11:36 am Bylaska	NWChem functionality
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