[SIESTA-L] IBM-Xlf parallel compilation problem

.Bold { font-weight: bold; } .Title { font-weight: bold; font-size: 18px; color: #cc3300; } .Code { border: #8b4513 1px solid; padding-right: 5px; padding-left: 5px;color: #66; font-family: 'Courier New' , Monospace;background-color: #ff9933; } Hello-I tried to compile the parallel version

[SIESTA-L] Adding Solvation Effect in SIESTA

Is there anyway to put implicit solvents[not explicit solvents]in SIESTA calculations? [To be more specific I want add water as the solvent in my unit cell]

[SIESTA-L] SCF convergence and PAO.Energyshift

.Bold { font-weight: bold; } .Title { font-weight: bold; font-size: 18px; color: #cc3300; } .Code { border: #8b4513 1px solid; padding-right: 5px; padding-left: 5px;color: #66; font-family: 'Courier New' , Monospace;background-color: #ff9933; } Hi all siesters,I'm performing a convergence

[SIESTA-L] MeshCutoff Convergence Test

.Bold { font-weight: bold; } .Title { font-weight: bold; font-size: 18px; color: #cc3300; } .Code { border: #8b4513 1px solid; padding-right: 5px; padding-left: 5px;color: #66; font-family: 'Courier New' , Monospace;background-color: #ff9933; } I doing a convergence test on the meshcutoff

[SIESTA-L] Parallel Calculation Loading Issues

.Bold { font-weight: bold; } .Title { font-weight: bold; font-size: 18px; color: #cc3300; } .Code { border: #8b4513 1px solid; padding-right: 5px; padding-left: 5px;color: #66; font-family: 'Courier New' , Monospace;background-color: #ff9933; } Hi siesters,I'm performing MD simulations in

Re: [SIESTA-L] SIESTA with PGI8 anyone?

.Bold { font-weight: bold; } .Title { font-weight: bold; font-size: 18px; color: #cc3300; } .Code { border: #8b4513 1px solid; padding-right: 5px; padding-left: 5px;color: #66; font-family: 'Courier New' , Monospace;background-color: #ff9933; } You should be more specific on the details.Are