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Thread Title Replies Views Last Action Forum
about wcut in nwpw_input?
Started By : Kwaldner
2 333 May 19th 4:02 pm
Bylaska
Feedback
use nwchem as a library (plans)
Started By : Stanos4
1 409 May 19th 1:48 pm
Bylaska
General Topics
PSPW code seems to be completely broken
Started By : Yesint
7 349 May 19th 1:38 pm
Bylaska
Feedback
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
Started By : Hiromasa
9 1094 Mar 20th 9:34 pm
Jhammond
General Topics
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 463 Jan 17th 10:24 pm
Bylaska
QMMM
Problem with frozen atoms
Started By : Jfruggera
1 442 May 31st 9:45 am
Bylaska
Running NWChem
Issue with pspw using nwchem 6.3 on AMD Bulldozer -- bug in nwchem 6.3?
Started By : Ohlincha
6 2434 Sep 16th 6:04 pm
Ohlincha
Compiling NWChem
NEB problem
Started By : Pavlo4
4 1191 Jul 15th 8:36 am
Pavlo4
Running NWChem
test example of SiC optimization
Started By : Zhdsheng
1 2320 May 4th 9:14 am
Bylaska
Running NWChem
Input Block 'String'
Started By : Yangyue1209
10 3041 Mar 12th 10:07 pm
Vladimir
Running NWChem
transition state searchin
Started By : Edward.deira
2 3268 Jan 16th 10:30 am
Bylaska
Running NWChem
Band structure - bad Brillouin zone
Started By : Pecsabi
4 2765 Jan 11th 3:40 am
Pecsabi
General Topics
MPI-parallel plane wave build
Started By : Gabe
6 3367 Jan 10th 1:34 pm
Bert
Compiling NWChem
A segmentation Violation error in the frequency analysis
Started By : Futofuji
7 3472 Dec 23rd 2:52 pm
Futofuji
Running NWChem
nwpw optimization wrong
Started By : Jbaltrus
5 2064 Nov 13th 12:13 am
Jbaltrus
Running NWChem
Output eigenvectors/eigenfunctions in band calculations.
Started By : Szapa
1 1295 Nov 6th 4:50 pm
Bylaska
General Topics
SOLVED PDOS f electron state density zero.
Started By : Davis68
3 2243 Oct 9th 7:21 am
Davis68
Running NWChem
Atoms missing from the geometry.
Started By : Davis68
10 3099 Aug 22nd 6:09 pm
Bylaska
Running NWChem
Cmcm geometry failure after one energy calculation.
Started By : Davis68
1 2017 Aug 21st 3:00 pm
Bylaska
NWChem functionality
Large system with plane-wave dft
Started By : Svitenkov
1 1990 Jul 23rd 11:54 am
Bylaska
General Topics
Periodic systems
Started By : JimW
5 3482 Jun 14th 1:25 pm
Bert
NWChem functionality
pspw convergence problem
Started By : Lemonseed
1 1667 Mar 30th 6:54 pm
Bylaska
Running NWChem
hybrid functionals with band
Started By : Jbaltrus
3 1941 Feb 7th 12:36 pm
Bylaska
NWChem functionality
includestress vs includelattice
Started By : Jbaltrus
1 1851 Feb 7th 12:30 pm
Bylaska
General Topics
plane wave and band: why(how) are they different?
Started By : Jbaltrus
3 1865 Jan 30th 4:28 pm
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General Topics
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