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Displaying 25 results for: Bylaska Posts
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Thread Title Replies Views Last Action Forum
USE_MPIF4=y
Started By : Jasno
1 208 Feb 14th 11:59 am
Bylaska
Compiling NWChem
use nwchem as a library (plans)
Started By : Stanos4
1 950 May 19th 1:48 pm
Bylaska
General Topics
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
Started By : Hiromasa
9 1663 Mar 20th 9:34 pm
Jhammond
General Topics
about wcut in nwpw_input?
Started By : Kwaldner
2 804 Feb 26th 5:55 am
Kwaldner
Feedback
PSPW code seems to be completely broken
Started By : Yesint
7 815 Feb 24th 2:23 am
Yesint
Feedback
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 951 Jan 17th 10:24 pm
Bylaska
QMMM
Problem with frozen atoms
Started By : Jfruggera
1 774 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 2922 Sep 16th 6:04 pm
Ohlincha
Compiling NWChem
NEB problem
Started By : Pavlo4
4 1424 Jul 15th 8:36 am
Pavlo4
Running NWChem
test example of SiC optimization
Started By : Zhdsheng
1 2962 May 4th 9:14 am
Bylaska
Running NWChem
Input Block 'String'
Started By : Yangyue1209
10 3403 Mar 12th 10:07 pm
Vladimir
Running NWChem
transition state searchin
Started By : Edward.deira
2 3850 Jan 16th 10:30 am
Bylaska
Running NWChem
Band structure - bad Brillouin zone
Started By : Pecsabi
4 3295 Jan 11th 3:40 am
Pecsabi
General Topics
MPI-parallel plane wave build
Started By : Gabe
6 3980 Jan 10th 1:34 pm
Bert
Compiling NWChem
A segmentation Violation error in the frequency analysis
Started By : Futofuji
7 3986 Dec 23rd 2:52 pm
Futofuji
Running NWChem
nwpw optimization wrong
Started By : Jbaltrus
5 2348 Nov 13th 12:13 am
Jbaltrus
Running NWChem
Output eigenvectors/eigenfunctions in band calculations.
Started By : Szapa
1 1566 Nov 6th 4:50 pm
Bylaska
General Topics
SOLVED PDOS f electron state density zero.
Started By : Davis68
3 2484 Oct 9th 7:21 am
Davis68
Running NWChem
Atoms missing from the geometry.
Started By : Davis68
10 3483 Aug 22nd 6:09 pm
Bylaska
Running NWChem
Cmcm geometry failure after one energy calculation.
Started By : Davis68
1 2222 Aug 21st 3:00 pm
Bylaska
NWChem functionality
Large system with plane-wave dft
Started By : Svitenkov
1 2232 Jul 23rd 11:54 am
Bylaska
General Topics
Periodic systems
Started By : JimW
5 4131 Jun 14th 1:25 pm
Bert
NWChem functionality
pspw convergence problem
Started By : Lemonseed
1 1885 Mar 30th 6:54 pm
Bylaska
Running NWChem
hybrid functionals with band
Started By : Jbaltrus
3 2289 Feb 7th 12:36 pm
Bylaska
NWChem functionality
includestress vs includelattice
Started By : Jbaltrus
1 2070 Feb 7th 12:30 pm
Bylaska
General Topics
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