Thread Title |
Replies |
Views |
Last Action |
error : sym_center_map is inconsistent with requested accuracy
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0 |
1914 |
Oct 25th 11:13 am Sravankumarkb |
kr_malloc failed
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4 |
2136 |
Oct 22nd 1:33 am Jbaltrus |
minimizing the forces on some atoms in the geometry
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0 |
1380 |
Oct 21st 9:09 am Sravankumarkb |
Dplot output charge density, total number of electron incorrect
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4 |
4235 |
Oct 18th 5:32 am Yiy |
job getting killed
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5 |
1738 |
Oct 16th 3:15 pm Rsrikanth817 |
NWchem with Gotoblas2 but poor performance
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4 |
2609 |
Oct 8th 3:25 pm Edoapra |
Errors Running Nwchem 6.3
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8 |
6114 |
Oct 8th 1:48 pm Tpirojsi |
IO error message >Write Failed
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1 |
2899 |
Oct 7th 3:15 pm Edoapra |
nwchem error dft_gradient
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6 |
2683 |
Oct 7th 2:19 pm Niri |
nwchem output files and debug during execution
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0 |
2617 |
Oct 1st 9:52 am Freephys |
bizarre CCSD correlation energy
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15 |
2427 |
Sep 28th 4:10 pm Gpw501 |
TCE calculation with symmetry specified encountering sym_center_map inconsistent error message
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1 |
2023 |
Sep 25th 10:34 am Edoapra |
difficulty optimizing both cell and coordinates in nwpw
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0 |
1739 |
Sep 22nd 1:43 am Jbaltrus |
sym_movecs_adapt error
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1 |
1791 |
Sep 20th 12:27 pm Jbaltrus |
error
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2 |
2712 |
Sep 18th 12:05 pm Karteek |
projecting small basis onto larger one
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1 |
2133 |
Sep 16th 1:54 pm Edoapra |
VELOCITY in CD calcs
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0 |
1418 |
Sep 13th 3:12 pm Jbaltrus |
CPHF does not converge
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1 |
4039 |
Sep 12th 2:10 pm Edoapra |
disable DFT parameter carryover
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4 |
1928 |
Sep 12th 12:02 pm Jbaltrus |
Disable density fitting
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1 |
2528 |
Sep 11th 8:46 am Edoapra |
Single iteration and dummy convergence
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1 |
1865 |
Sep 9th 11:03 am Edoapra |
Suggestion for memory and integral storage
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0 |
1521 |
Sep 3rd 12:50 am Bob79 |
contrib/python: scan_input() -- relationship between reported and actual geometries?
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2 |
3796 |
Aug 29th 4:23 pm Ohlincha |
K-point sampling
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1 |
1734 |
Aug 29th 10:32 am Edoapra |
optimized energies
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0 |
1334 |
Aug 28th 11:39 am Karteek |
restart the optimization
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1 |
5425 |
Aug 28th 9:30 am Edoapra |