[SIESTA-L] N chemical potential from NH3
Dear Siesta users, I have a problem on how it is defined the chemical potential of nitrogen if I use NH3. It is correct to estimate it in this way: Energy(NH3) = u(N) + 3u(H) -Energy(NH3) is the total energy of NH3 -u(H) is the chemcial potential of H, for which I have used H2 to calculate it u(H) = E(H2)/2 -u(N) is the chemical potential of nitrogen. It is expected that if I increase the size of the molecule, the u(N) will be larger? For example if I use pyridinde, the u(N) will be larger than that in NH3? Thanks in advance. Have a nice weekend. Best regards, pablo
Re: [SIESTA-L] Crazy SCF with vanadium
-Original Message- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [mailto:[EMAIL PROTECTED] On Behalf Of [EMAIL PROTECTED] Sent: 6. november 2008 17:59 To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] Crazy SCF with vanadium > Deal All, > I know tried to replace the V atom with a C instead. After many CG > steps, the same problem in the SCF run suddenly occured. Can it be an > issue of compilation? > > -Joachim Dear Joachim, let's be systematic: 1) can you please confirm that the problem is not due to what I suggested to check several days ago - the maximal spin set up by default on ALL atoms? -Yes, that is not the case 2) does the electronic structure (either with V, or without) - position of carbon 2s and 2p bands, charges - remains reasonable until "the same problem in the SCF run suddenly occured"? Or are you having weird results all the way through and only notice it when they start to diverge? Sorry... -No, I have normal charges and forces before it goes wrong. 3) what happens "afer many CG steps" it terms of structure; in which respect does the crashed structure differ from the good one? You may have the .ANI file stored, or just .XV files from the beginning and from immediately before the crash. If it happens "suddenly" then some crazy forces calculated on atoms might be responsible, whatever the reason for this. -I don't see anything unusual with the CG move of the structure. The crazy forces are only, of course, a result of the non-converged SCF. For the prior, well-converging CG runs, the forces are fine. Thank you for your time. Best, Joachim
[SIESTA-L] pseudopotential file in the website
Dear all, As you know, there is a pseudopotential file database in this website. Are pseudopotential files in the database reasonable? As I tested a simple h2o calculation to compare H and O pseudopotential files in siesta with H and O pseudopotential files in the database, the Energy value is a quite different. As I checked those output files, the cutoff raidus is different from each other. I put those Energy values from two output files. Plases let me know your opnions. Thank you. 1) h2o calculation with pseudopotential file from database siesta: Program's energy decomposition (eV): siesta: Eions = 674.103101 siesta: Ena =85.208373 siesta: Ekin= 340.284488 siesta: Enl = -100.636934 siesta: DEna=-3.485784 siesta: DUscf = 0.772125 siesta: DUext = 0.00 siesta: Exc = -113.071379 siesta: eta*DQ = 0.00 siesta: Emadel = 0.00 siesta: Ekinion = 0.00 siesta: Eharris = -465.035046 siesta: Etot= -465.032213 siesta: FreeEng = -465.032213 siesta: Final energy (eV): siesta: Kinetic = 340.284488 siesta: Hartree = 384.329642 siesta:Ext. field = 0.00 siesta: Exch.-corr. =-113.071379 siesta: Ion-electron = -1065.070924 siesta: Ion-ion = -11.504041 siesta: Ekinion = 0.00 siesta: Total =-465.032213 2) h2o calculation with pseudopotential file from database siesta: Program's energy decomposition (eV): siesta: Eions = 815.854478 siesta: Ena = 175.154321 siesta: Ekin= 353.755904 siesta: Enl = -63.083659 siesta: DEna=-3.346061 siesta: DUscf = 0.755426 siesta: DUext = 0.00 siesta: Exc = -113.203337 siesta: eta*DQ = 0.00 siesta: Emadel = 0.00 siesta: Ekinion = 0.00 siesta: Eharris = -465.824667 siesta: Etot= -465.821884 siesta: FreeEng = -465.821884 siesta: Final energy (eV): siesta: Kinetic = 353.755904 siesta: Hartree = 385.159853 siesta:Ext. field = 0.00 siesta: Exch.-corr. =-113.203337 siesta: Ion-electron = -1080.056603 siesta: Ion-ion = -11.477701 siesta: Ekinion = 0.00 siesta: Total =-465.821884 ==
[SIESTA-L] pseudopotential question
Dear all, As you know, there is a pseudopotential file database in this website. Are pseudopotential files in the database reasonable? As I tested a simple h2o calculation to compare H and O pseudopotential files in siesta with H and O pseudopotential files in the database, the Energy value is a quite different. As I checked those output files, the cutoff raidus is different from each other. I put those Energy values from two output files. Plases let me know your opnions. Thank you. 1) h2o calculation with pseudopotential file from database siesta: Program's energy decomposition (eV): siesta: Eions = 674.103101 siesta: Ena =85.208373 siesta: Ekin= 340.284488 siesta: Enl = -100.636934 siesta: DEna=-3.485784 siesta: DUscf = 0.772125 siesta: DUext = 0.00 siesta: Exc = -113.071379 siesta: eta*DQ = 0.00 siesta: Emadel = 0.00 siesta: Ekinion = 0.00 siesta: Eharris = -465.035046 siesta: Etot= -465.032213 siesta: FreeEng = -465.032213 siesta: Final energy (eV): siesta: Kinetic = 340.284488 siesta: Hartree = 384.329642 siesta:Ext. field = 0.00 siesta: Exch.-corr. =-113.071379 siesta: Ion-electron = -1065.070924 siesta: Ion-ion = -11.504041 siesta: Ekinion = 0.00 siesta: Total =-465.032213 2) h2o calculation with pseudopotential file from siesta package siesta: Program's energy decomposition (eV): siesta: Eions = 815.854478 siesta: Ena = 175.154321 siesta: Ekin= 353.755904 siesta: Enl = -63.083659 siesta: DEna=-3.346061 siesta: DUscf = 0.755426 siesta: DUext = 0.00 siesta: Exc = -113.203337 siesta: eta*DQ = 0.00 siesta: Emadel = 0.00 siesta: Ekinion = 0.00 siesta: Eharris = -465.824667 siesta: Etot= -465.821884 siesta: FreeEng = -465.821884 siesta: Final energy (eV): siesta: Kinetic = 353.755904 siesta: Hartree = 385.159853 siesta:Ext. field = 0.00 siesta: Exch.-corr. =-113.203337 siesta: Ion-electron = -1080.056603 siesta: Ion-ion = -11.477701 siesta: Ekinion = 0.00 siesta: Total =-465.821884
