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Problem using dispersion corrections (PBE-D4) in PSPW module
Started By : Florianj
1 235 Aug 30th 8:20 am
Florianj
Running NWChem
NWPW Lattice Units?
Started By : Mdsimulationgroup
4 347 Nov 20th 12:31 pm
Bylaska
NWChem functionality
USE_MPIF4=y
Started By : Jasno
1 593 Feb 14th 10:59 am
Bylaska
Compiling NWChem
use nwchem as a library (plans)
Started By : Stanos4
1 1425 May 19th 12:48 pm
Bylaska
General Topics
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
Started By : Hiromasa
9 2189 Mar 20th 8:34 pm
Jhammond
General Topics
about wcut in nwpw_input?
Started By : Kwaldner
2 1493 Feb 26th 4:55 am
Kwaldner
Feedback
PSPW code seems to be completely broken
Started By : Yesint
7 1501 Feb 24th 1:23 am
Yesint
Feedback
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 1561 Jan 17th 9:24 pm
Bylaska
QMMM
Problem with frozen atoms
Started By : Jfruggera
1 1139 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 3275 Sep 16th 5:04 pm
Ohlincha
Compiling NWChem
NEB problem
Started By : Pavlo4
4 1652 Jul 15th 7:36 am
Pavlo4
Running NWChem
test example of SiC optimization
Started By : Zhdsheng
1 3374 May 4th 8:14 am
Bylaska
Running NWChem
Input Block 'String'
Started By : Yangyue1209
10 3754 Mar 12th 9:07 pm
Vladimir
Running NWChem
transition state searchin
Started By : Edward.deira
2 4487 Jan 16th 9:30 am
Bylaska
Running NWChem
Band structure - bad Brillouin zone
Started By : Pecsabi
4 3689 Jan 11th 2:40 am
Pecsabi
General Topics
MPI-parallel plane wave build
Started By : Gabe
6 4816 Jan 10th 12:34 pm
Bert
Compiling NWChem
A segmentation Violation error in the frequency analysis
Started By : Futofuji
7 4538 Dec 23rd 1:52 pm
Futofuji
Running NWChem
nwpw optimization wrong
Started By : Jbaltrus
5 2699 Nov 12th 11:13 pm
Jbaltrus
Running NWChem
Output eigenvectors/eigenfunctions in band calculations.
Started By : Szapa
1 1789 Nov 6th 3:50 pm
Bylaska
General Topics
SOLVED PDOS f electron state density zero.
Started By : Davis68
3 2701 Oct 9th 6:21 am
Davis68
Running NWChem
Atoms missing from the geometry.
Started By : Davis68
10 3869 Aug 22nd 5:09 pm
Bylaska
Running NWChem
Cmcm geometry failure after one energy calculation.
Started By : Davis68
1 2452 Aug 21st 2:00 pm
Bylaska
NWChem functionality
Large system with plane-wave dft
Started By : Svitenkov
1 2541 Jul 23rd 10:54 am
Bylaska
General Topics
Periodic systems
Started By : JimW
5 4730 Jun 14th 12:25 pm
Bert
NWChem functionality
pspw convergence problem
Started By : Lemonseed
1 2147 Mar 30th 5:54 pm
Bylaska
Running NWChem
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