The routine dhscf (dhscf.F) makes a call to the subroutine write_rho (m_iorho.F) which in turn writes the values of Vscf to file.
Daniel J. Backlund Texas Tech University - Physics [email protected] ________________________________________ From: Pouya Partovi-Azar [[email protected]] Sent: Wednesday, March 24, 2010 12:01 PM To: [email protected] Subject: RE: [SIESTA-L] unit of forces in *.FA file Thanks Daniel. Yes, I couldn't find any units in the code neither. Could you please let me know which part of the code (subroutine erc.) you are looking at -- I might have missed it. Thanks, Pouya On Wed, 24 Mar 2010 10:11:47 -0500, Backlund, Daniel wrote > Just by looking at the source, I do not see any units which means > the values in the VT (Total Potential) and VH (Hartree Potential) > are in SIESTA's internal units which are Rydbergs. I only spent a > few seconds looking at it, so I may be wrong. > > Daniel J. Backlund > Texas Tech University - Physics > [email protected] > ________________________________________ > From: Pouya Partovi-Azar [[email protected]] > Sent: Wednesday, March 24, 2010 6:09 AM > To: [email protected] > Subject: RE: [SIESTA-L] unit of forces in *.FA file > > Dear all, > > Can anyone please tell me what are the units in VT (or VH) file?? > > Thanks in advance, > Pouya > > On Thu, 18 Mar 2010 09:58:15 -0500, Backlund, Daniel wrote > > The forces are in eV/Ang (per iofa.f) > > > > Daniel J. Backlund > > Texas Tech University - Physics > > [email protected] > > ________________________________________ > > From: Руслан Жачук [[email protected]] > > Sent: Thursday, March 18, 2010 7:19 AM > > To: [email protected] > > Subject: [SIESTA-L] unit of forces in *.FA file > > > > Dear siesta users, > > > > Can you please tell me what are units used (Ry/Bohr or eV/Ang) in > > FA file below: > > > > 6 > > 1 0.000005 0.000029 0.793345 > > 2 -0.000005 -0.000031 -0.790512 > > 3 0.000027 0.000026 0.790686 > > 4 -0.000024 -0.000028 -0.790683 > > 5 0.000012 -0.000006 0.790512 > > 6 -0.000012 0.000004 -0.793389 > > > > The *.fdf file used is below: > > > > SystemName Si-bulk-1x1 > > > > SystemLabel Si-bulk-1x1 > > > > # Basis > > > > PAO.BasisType split > > > > PAO.EnergyShift 100 meV > > > > %block PAO.BasisSizes > > > > Si-lda DZP > > > > %endblock PAO.BasisSizes > > > > PAO.SplitNorm 0.25 > > > > %block kgrid_Monkhorst_Pack > > > > 16 0 0 0.5 > > > > 0 16 0 0.5 > > > > 0 0 4 0.5 > > > > %endblock kgrid_Monkhorst_Pack > > > > XC.functional LDA > > > > XC.authors CA > > > > MeshCutoff 200. Ry > > > > # SCF options > > > > MaxSCFIterations 500 > > > > DM.MixingWeight 0.1 > > > > DM.Tolerance 1.d-6 > > > > DM.UseSaveDM .true. > > > > DM.NumberPulay 6 > > > > Diag.DivideAndConquer .false. > > > > SolutionMethod diagon > > > > ElectronicTemperature 20 meV > > > > LatticeConstant 1.0 Ang > > > > %block LatticeVectors > > > > 3.640893 0.0 0.0 > > > > 1.820446 3.153106 0.0 > > > > 0.0 0.0 9.387715 > > > > %endblock LatticeVectors > > > > NumberOfAtoms 6 > > > > NumberOfSpecies 1 > > > > %block ChemicalSpeciesLabel > > > > 1 14 Si-lda > > > > %endblock ChemicalSpeciesLabel > > > > AtomicCoordinatesFormat Ang > > > > %block AtomicCoordinatesAndAtomicSpecies > > > > 0 0 7.040794 1 > > > > 1.820446 1.051036 6.258482 1 > > > > 1.820446 1.051036 3.911553 1 > > > > 3.640893 2.102072 3.129241 1 > > > > 3.640893 2.102072 0.782312 1 > > > > 0 0 0 1 > > > > %endblock AtomicCoordinatesAndAtomicSpecies > > > > -- > > This message has been scanned for viruses and > > dangerous content by MailScanner, and is > > believed to be clean. > > ------------------------------------------- > P. Partovi-Azar > Department of Nano-Science, Institute for Research in Fundamental > Sciences (IPM) > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. ------------------------------------------- P. Partovi-Azar Department of Nano-Science, Institute for Research in Fundamental Sciences (IPM) -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.
