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about wcut in nwpw_input?
Started By : Kwaldner
2 470 May 19th 3:02 pm
Bylaska
Feedback
use nwchem as a library (plans)
Started By : Stanos4
1 589 May 19th 12:48 pm
Bylaska
General Topics
PSPW code seems to be completely broken
Started By : Yesint
7 490 May 19th 12:38 pm
Bylaska
Feedback
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
Started By : Hiromasa
9 1243 Mar 20th 8:34 pm
Jhammond
General Topics
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 596 Jan 17th 9:24 pm
Bylaska
QMMM
Problem with frozen atoms
Started By : Jfruggera
1 520 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 2579 Sep 16th 5:04 pm
Ohlincha
Compiling NWChem
NEB problem
Started By : Pavlo4
4 1259 Jul 15th 7:36 am
Pavlo4
Running NWChem
test example of SiC optimization
Started By : Zhdsheng
1 2496 May 4th 8:14 am
Bylaska
Running NWChem
Input Block 'String'
Started By : Yangyue1209
10 3165 Mar 12th 9:07 pm
Vladimir
Running NWChem
transition state searchin
Started By : Edward.deira
2 3436 Jan 16th 9:30 am
Bylaska
Running NWChem
Band structure - bad Brillouin zone
Started By : Pecsabi
4 2946 Jan 11th 2:40 am
Pecsabi
General Topics
MPI-parallel plane wave build
Started By : Gabe
6 3585 Jan 10th 12:34 pm
Bert
Compiling NWChem
A segmentation Violation error in the frequency analysis
Started By : Futofuji
7 3627 Dec 23rd 1:52 pm
Futofuji
Running NWChem
nwpw optimization wrong
Started By : Jbaltrus
5 2148 Nov 12th 11:13 pm
Jbaltrus
Running NWChem
Output eigenvectors/eigenfunctions in band calculations.
Started By : Szapa
1 1377 Nov 6th 3:50 pm
Bylaska
General Topics
SOLVED PDOS f electron state density zero.
Started By : Davis68
3 2332 Oct 9th 6:21 am
Davis68
Running NWChem
Atoms missing from the geometry.
Started By : Davis68
10 3202 Aug 22nd 5:09 pm
Bylaska
Running NWChem
Cmcm geometry failure after one energy calculation.
Started By : Davis68
1 2076 Aug 21st 2:00 pm
Bylaska
NWChem functionality
Large system with plane-wave dft
Started By : Svitenkov
1 2050 Jul 23rd 10:54 am
Bylaska
General Topics
Periodic systems
Started By : JimW
5 3635 Jun 14th 12:25 pm
Bert
NWChem functionality
pspw convergence problem
Started By : Lemonseed
1 1691 Mar 30th 5:54 pm
Bylaska
Running NWChem
hybrid functionals with band
Started By : Jbaltrus
3 2053 Feb 7th 11:36 am
Bylaska
NWChem functionality
includestress vs includelattice
Started By : Jbaltrus
1 1899 Feb 7th 11:30 am
Bylaska
General Topics
plane wave and band: why(how) are they different?
Started By : Jbaltrus
3 1932 Jan 30th 3:28 pm
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General Topics
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