Re: [SIESTA-L] LDA+U
Pseudopotentials depend on the original functional and not on the "+U" value. You can find several peudopotentials here http://charter.cnf.cornell.edu/dd_search.php?frmxcprox=&frmxctype=&frmspclass=TM or here (for GGA pseudopotentials) http://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/periodictable-gga-abinit.html or you can create your own one (if you know how to) using the program atom. > Hello sir > I am doing calculations for Mn using lda+u . I got the problem with pseudo > potential of Mn. If u have the pseudo potential for Mn compatible with > lda+u.plz send me. > On 15 Mar 2015 10:47, wrote: > >> Same problem for me, but never resolved >> >> >> > Dear Siesta users and developers, >> > >> > >> > >> > I want to do some LDA+U calculations by the ldau version of siesta. I >> > compiled it with the same makefile as I used for siesta-3.2. I have >> tested >> > the example of Fe_ldau in the subdirectory of Siesta. However, it >> turned >> > out >> > that when I use only 1 core the execution is successful but if I use >> more >> > cores the code seems pausing at the following lines not moving on but >> it >> > never stops prompted an error. By the way, I can run normal >> calculations >> > without LDA+U with the ldau version of siesta with many cores >> > successfully. >> > So, What is the problem? Any advice and comment will be appreciated. >> > >> > >> > >> > Siesta Version: >> > siesta-2.6.8--ldau-reference-6-dm-fix >> > >> > Architecture : x86_64-unknown-linux-gnu--Intel >> > >> > Compiler flags: mpif90 -g -O2 >> > >> > PARALLEL version >> > >> > >> > >> > * Running on3 nodes in parallel >> > >> >>> Start of run: 14-MAR-2015 17:39:52 >> > >> > >> > >> >*** >> > >> >* WELCOME TO SIESTA * >> > >> >*** >> > >> > >> > >> > reinit: Reading from standard input >> > >> > ** Dump of input data file >> > >> > >> > # $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ >> > >> > # >> > >> >> > - >> > >> > # FDF for bcc iron >> > >> > # >> > >> > # GGA, Ferromagnetic. >> > >> > # Scalar-relativistic pseudopotential with non-linear partial-core >> > correction >> > >> > # >> > >> > # E. Artacho, April 1999 >> > >> > # >> > >> >> > - >> > >> > SystemName bcc Fe ferro GGA # Descriptive name of the system >> > >> > SystemLabelFe # Short name for naming files >> > >> > # Output options >> > >> > WriteCoorStep >> > >> > WriteMullikenPop 1 >> > >> > # Species and atoms >> > >> > NumberOfSpecies1 >> > >> > NumberOfAtoms 1 >> > >> > %block ChemicalSpeciesLabel >> > >> > 1 26 Fe >> > >> > %endblock ChemicalSpeciesLabel >> > >> > # Basis >> > >> > PAO.EnergyShift 50 meV >> > >> > PAO.BasisSize DZP >> > >> > %block PAO.Basis >> > >> > Fe 2 >> > >> > 0 2 P >> > >> > 6. 0. >> > >> > 2 2 >> > >> > 0. 0. >> > >> > %endblock PAO.Basis >> > >> > LatticeConstant 2.87 Ang >> > >> > %block LatticeVectors >> > >> > 0.5 0.50 0.50 >> > >> > 0.5 -0.50 0.50 >> > >> > 0.5 0.50 -0.50 >> > >> > %endblock LatticeVectors >> > >> > KgridCutoff 15. Ang >> > >> > %block BandLines >> > >> > 1 0.0 0.00 0.00 \Gamma >> > >> > 40 2.0 0.00 0.00 H >> > >> > 28 1.0 1.00 0.00 N >> > >> > 28 0.0 0.00 0.00 \Gamma >> > >> > 34 1.0 1.00 1.00 P >> > >> > %endblock BandLines >> > >> > xc.functional GGA # Exchange-correlation functional >> > >> > xc.authorsPBE # Exchange-correlation version >> > >> > SpinPolarized true # Logical parameters are: yes or >> no >> > >> > MeshCutoff 150. Ry# Mesh cutoff. real space mesh >> > >> > # SCF options >> > >> > MaxSCFIterations 40 # Maximum number of SCF iter >> > >> > DM.MixingWeight 0.1 # New DM amount for next SCF cycle >> > >> > DM.Tolerance 1.d-3 # Tolerance in maximum difference >> > >> > # between input and output DM >> > >> > DM.UseSaveDM true # to use continuation files >> > >> > DM.NumberPulay 3 >> > >> > SolutionMethoddiagon# OrderN or Diagon >> > >> > ElectronicTemperature 25 meV # Temp. for Fermi smearing >> > >> > # MD options >> > >> > MD.TypeOfRun cg # Type of dynamics: >> > >> > MD.NumCGsteps 0 # Number of CG steps for >> > >> > # coordinate optimization >> > >> > MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement >> > >> >
Re: [SIESTA-L] LDA+U
Sir I am doing calculations using LDA not GGA.same pseudo potential work with only lda but when I doing calculations using lda+u it shows error. On 16 Mar 2015 12:43, wrote: > Pseudopotentials depend on the original functional and not on the "+U" > value. You can find several peudopotentials here > > http://charter.cnf.cornell.edu/dd_search.php?frmxcprox=&frmxctype=&frmspclass=TM > or here (for GGA pseudopotentials) > > http://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/periodictable-gga-abinit.html > or you can create your own one (if you know how to) using the program atom. > > > > Hello sir > > I am doing calculations for Mn using lda+u . I got the problem with > pseudo > > potential of Mn. If u have the pseudo potential for Mn compatible with > > lda+u.plz send me. > > On 15 Mar 2015 10:47, wrote: > > > >> Same problem for me, but never resolved > >> > >> > >> > Dear Siesta users and developers, > >> > > >> > > >> > > >> > I want to do some LDA+U calculations by the ldau version of siesta. I > >> > compiled it with the same makefile as I used for siesta-3.2. I have > >> tested > >> > the example of Fe_ldau in the subdirectory of Siesta. However, it > >> turned > >> > out > >> > that when I use only 1 core the execution is successful but if I use > >> more > >> > cores the code seems pausing at the following lines not moving on but > >> it > >> > never stops prompted an error. By the way, I can run normal > >> calculations > >> > without LDA+U with the ldau version of siesta with many cores > >> > successfully. > >> > So, What is the problem? Any advice and comment will be appreciated. > >> > > >> > > >> > > >> > Siesta Version: > >> > siesta-2.6.8--ldau-reference-6-dm-fix > >> > > >> > Architecture : x86_64-unknown-linux-gnu--Intel > >> > > >> > Compiler flags: mpif90 -g -O2 > >> > > >> > PARALLEL version > >> > > >> > > >> > > >> > * Running on3 nodes in parallel > >> > > >> >>> Start of run: 14-MAR-2015 17:39:52 > >> > > >> > > >> > > >> >*** > >> > > >> >* WELCOME TO SIESTA * > >> > > >> >*** > >> > > >> > > >> > > >> > reinit: Reading from standard input > >> > > >> > ** Dump of input data file > >> > > >> > > >> > # $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ > >> > > >> > # > >> > > >> > > >> > - > >> > > >> > # FDF for bcc iron > >> > > >> > # > >> > > >> > # GGA, Ferromagnetic. > >> > > >> > # Scalar-relativistic pseudopotential with non-linear partial-core > >> > correction > >> > > >> > # > >> > > >> > # E. Artacho, April 1999 > >> > > >> > # > >> > > >> > > >> > - > >> > > >> > SystemName bcc Fe ferro GGA # Descriptive name of the system > >> > > >> > SystemLabelFe # Short name for naming files > >> > > >> > # Output options > >> > > >> > WriteCoorStep > >> > > >> > WriteMullikenPop 1 > >> > > >> > # Species and atoms > >> > > >> > NumberOfSpecies1 > >> > > >> > NumberOfAtoms 1 > >> > > >> > %block ChemicalSpeciesLabel > >> > > >> > 1 26 Fe > >> > > >> > %endblock ChemicalSpeciesLabel > >> > > >> > # Basis > >> > > >> > PAO.EnergyShift 50 meV > >> > > >> > PAO.BasisSize DZP > >> > > >> > %block PAO.Basis > >> > > >> > Fe 2 > >> > > >> > 0 2 P > >> > > >> > 6. 0. > >> > > >> > 2 2 > >> > > >> > 0. 0. > >> > > >> > %endblock PAO.Basis > >> > > >> > LatticeConstant 2.87 Ang > >> > > >> > %block LatticeVectors > >> > > >> > 0.5 0.50 0.50 > >> > > >> > 0.5 -0.50 0.50 > >> > > >> > 0.5 0.50 -0.50 > >> > > >> > %endblock LatticeVectors > >> > > >> > KgridCutoff 15. Ang > >> > > >> > %block BandLines > >> > > >> > 1 0.0 0.00 0.00 \Gamma > >> > > >> > 40 2.0 0.00 0.00 H > >> > > >> > 28 1.0 1.00 0.00 N > >> > > >> > 28 0.0 0.00 0.00 \Gamma > >> > > >> > 34 1.0 1.00 1.00 P > >> > > >> > %endblock BandLines > >> > > >> > xc.functional GGA # Exchange-correlation functional > >> > > >> > xc.authorsPBE # Exchange-correlation version > >> > > >> > SpinPolarized true # Logical parameters are: yes or > >> no > >> > > >> > MeshCutoff 150. Ry# Mesh cutoff. real space mesh > >> > > >> > # SCF options > >> > > >> > MaxSCFIterations 40 # Maximum number of SCF iter > >> > > >> > DM.MixingWeight 0.1 # New DM amount for next SCF cycle > >> > > >> > DM.Tolerance 1.d-3 # Tolerance in maximum difference > >> > > >> > # between input and output DM > >> > > >> > DM.UseSave
Re: [SIESTA-L] LDA+U
I believe the error is not owed to the pseudopotential. Maybe you should try to see if it works using the serial and not the parallel version. > Sir > I am doing calculations using LDA not GGA.same pseudo potential work with > only lda but when I doing calculations using lda+u it shows error. > On 16 Mar 2015 12:43, wrote: > >> Pseudopotentials depend on the original functional and not on the "+U" >> value. You can find several peudopotentials here >> >> http://charter.cnf.cornell.edu/dd_search.php?frmxcprox=&frmxctype=&frmspclass=TM >> or here (for GGA pseudopotentials) >> >> http://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/periodictable-gga-abinit.html >> or you can create your own one (if you know how to) using the program >> atom. >> >> >> > Hello sir >> > I am doing calculations for Mn using lda+u . I got the problem with >> pseudo >> > potential of Mn. If u have the pseudo potential for Mn compatible with >> > lda+u.plz send me. >> > On 15 Mar 2015 10:47, wrote: >> > >> >> Same problem for me, but never resolved >> >> >> >> >> >> > Dear Siesta users and developers, >> >> > >> >> > >> >> > >> >> > I want to do some LDA+U calculations by the ldau version of siesta. >> I >> >> > compiled it with the same makefile as I used for siesta-3.2. I have >> >> tested >> >> > the example of Fe_ldau in the subdirectory of Siesta. However, it >> >> turned >> >> > out >> >> > that when I use only 1 core the execution is successful but if I >> use >> >> more >> >> > cores the code seems pausing at the following lines not moving on >> but >> >> it >> >> > never stops prompted an error. By the way, I can run normal >> >> calculations >> >> > without LDA+U with the ldau version of siesta with many cores >> >> > successfully. >> >> > So, What is the problem? Any advice and comment will be >> appreciated. >> >> > >> >> > >> >> > >> >> > Siesta Version: >> >> > siesta-2.6.8--ldau-reference-6-dm-fix >> >> > >> >> > Architecture : x86_64-unknown-linux-gnu--Intel >> >> > >> >> > Compiler flags: mpif90 -g -O2 >> >> > >> >> > PARALLEL version >> >> > >> >> > >> >> > >> >> > * Running on3 nodes in parallel >> >> > >> >> >>> Start of run: 14-MAR-2015 17:39:52 >> >> > >> >> > >> >> > >> >> >*** >> >> > >> >> >* WELCOME TO SIESTA * >> >> > >> >> >*** >> >> > >> >> > >> >> > >> >> > reinit: Reading from standard input >> >> > >> >> > ** Dump of input data file >> >> > >> >> > >> >> > # $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ >> >> > >> >> > # >> >> > >> >> >> >> >> > - >> >> > >> >> > # FDF for bcc iron >> >> > >> >> > # >> >> > >> >> > # GGA, Ferromagnetic. >> >> > >> >> > # Scalar-relativistic pseudopotential with non-linear partial-core >> >> > correction >> >> > >> >> > # >> >> > >> >> > # E. Artacho, April 1999 >> >> > >> >> > # >> >> > >> >> >> >> >> > - >> >> > >> >> > SystemName bcc Fe ferro GGA # Descriptive name of the >> system >> >> > >> >> > SystemLabelFe # Short name for naming files >> >> > >> >> > # Output options >> >> > >> >> > WriteCoorStep >> >> > >> >> > WriteMullikenPop 1 >> >> > >> >> > # Species and atoms >> >> > >> >> > NumberOfSpecies1 >> >> > >> >> > NumberOfAtoms 1 >> >> > >> >> > %block ChemicalSpeciesLabel >> >> > >> >> > 1 26 Fe >> >> > >> >> > %endblock ChemicalSpeciesLabel >> >> > >> >> > # Basis >> >> > >> >> > PAO.EnergyShift 50 meV >> >> > >> >> > PAO.BasisSize DZP >> >> > >> >> > %block PAO.Basis >> >> > >> >> > Fe 2 >> >> > >> >> > 0 2 P >> >> > >> >> > 6. 0. >> >> > >> >> > 2 2 >> >> > >> >> > 0. 0. >> >> > >> >> > %endblock PAO.Basis >> >> > >> >> > LatticeConstant 2.87 Ang >> >> > >> >> > %block LatticeVectors >> >> > >> >> > 0.5 0.50 0.50 >> >> > >> >> > 0.5 -0.50 0.50 >> >> > >> >> > 0.5 0.50 -0.50 >> >> > >> >> > %endblock LatticeVectors >> >> > >> >> > KgridCutoff 15. Ang >> >> > >> >> > %block BandLines >> >> > >> >> > 1 0.0 0.00 0.00 \Gamma >> >> > >> >> > 40 2.0 0.00 0.00 H >> >> > >> >> > 28 1.0 1.00 0.00 N >> >> > >> >> > 28 0.0 0.00 0.00 \Gamma >> >> > >> >> > 34 1.0 1.00 1.00 P >> >> > >> >> > %endblock BandLines >> >> > >> >> > xc.functional GGA # Exchange-correlation >> functional >> >> > >> >> > xc.authorsPBE # Exchange-correlation version >> >> > >> >> > SpinPolarized true # Logical parameters are: yes >> or >> >> no >> >> > >> >> > MeshCutoff 150. Ry# Mesh cutoff. real space mesh >> >> > >> >> > # SCF opt
Re: [SIESTA-L] LDA+U
Sir I tried it in both serial mode and parallel mode using simple LDA. But lda+u by using only serial mode.but in this case it is not work for Mn.but work for Cr. On 16 Mar 2015 13:04, wrote: > I believe the error is not owed to the pseudopotential. Maybe you should > try to see if it works using the serial and not the parallel version. > > > > Sir > > I am doing calculations using LDA not GGA.same pseudo potential work with > > only lda but when I doing calculations using lda+u it shows error. > > On 16 Mar 2015 12:43, wrote: > > > >> Pseudopotentials depend on the original functional and not on the "+U" > >> value. You can find several peudopotentials here > >> > >> > http://charter.cnf.cornell.edu/dd_search.php?frmxcprox=&frmxctype=&frmspclass=TM > >> or here (for GGA pseudopotentials) > >> > >> > http://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/periodictable-gga-abinit.html > >> or you can create your own one (if you know how to) using the program > >> atom. > >> > >> > >> > Hello sir > >> > I am doing calculations for Mn using lda+u . I got the problem with > >> pseudo > >> > potential of Mn. If u have the pseudo potential for Mn compatible with > >> > lda+u.plz send me. > >> > On 15 Mar 2015 10:47, wrote: > >> > > >> >> Same problem for me, but never resolved > >> >> > >> >> > >> >> > Dear Siesta users and developers, > >> >> > > >> >> > > >> >> > > >> >> > I want to do some LDA+U calculations by the ldau version of siesta. > >> I > >> >> > compiled it with the same makefile as I used for siesta-3.2. I have > >> >> tested > >> >> > the example of Fe_ldau in the subdirectory of Siesta. However, it > >> >> turned > >> >> > out > >> >> > that when I use only 1 core the execution is successful but if I > >> use > >> >> more > >> >> > cores the code seems pausing at the following lines not moving on > >> but > >> >> it > >> >> > never stops prompted an error. By the way, I can run normal > >> >> calculations > >> >> > without LDA+U with the ldau version of siesta with many cores > >> >> > successfully. > >> >> > So, What is the problem? Any advice and comment will be > >> appreciated. > >> >> > > >> >> > > >> >> > > >> >> > Siesta Version: > >> >> > siesta-2.6.8--ldau-reference-6-dm-fix > >> >> > > >> >> > Architecture : x86_64-unknown-linux-gnu--Intel > >> >> > > >> >> > Compiler flags: mpif90 -g -O2 > >> >> > > >> >> > PARALLEL version > >> >> > > >> >> > > >> >> > > >> >> > * Running on3 nodes in parallel > >> >> > > >> >> >>> Start of run: 14-MAR-2015 17:39:52 > >> >> > > >> >> > > >> >> > > >> >> >*** > >> >> > > >> >> >* WELCOME TO SIESTA * > >> >> > > >> >> >*** > >> >> > > >> >> > > >> >> > > >> >> > reinit: Reading from standard input > >> >> > > >> >> > ** Dump of input data file > >> >> > > >> >> > > >> >> > # $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ > >> >> > > >> >> > # > >> >> > > >> >> > >> > > >> >> > - > >> >> > > >> >> > # FDF for bcc iron > >> >> > > >> >> > # > >> >> > > >> >> > # GGA, Ferromagnetic. > >> >> > > >> >> > # Scalar-relativistic pseudopotential with non-linear partial-core > >> >> > correction > >> >> > > >> >> > # > >> >> > > >> >> > # E. Artacho, April 1999 > >> >> > > >> >> > # > >> >> > > >> >> > >> > > >> >> > - > >> >> > > >> >> > SystemName bcc Fe ferro GGA # Descriptive name of the > >> system > >> >> > > >> >> > SystemLabelFe # Short name for naming files > >> >> > > >> >> > # Output options > >> >> > > >> >> > WriteCoorStep > >> >> > > >> >> > WriteMullikenPop 1 > >> >> > > >> >> > # Species and atoms > >> >> > > >> >> > NumberOfSpecies1 > >> >> > > >> >> > NumberOfAtoms 1 > >> >> > > >> >> > %block ChemicalSpeciesLabel > >> >> > > >> >> > 1 26 Fe > >> >> > > >> >> > %endblock ChemicalSpeciesLabel > >> >> > > >> >> > # Basis > >> >> > > >> >> > PAO.EnergyShift 50 meV > >> >> > > >> >> > PAO.BasisSize DZP > >> >> > > >> >> > %block PAO.Basis > >> >> > > >> >> > Fe 2 > >> >> > > >> >> > 0 2 P > >> >> > > >> >> > 6. 0. > >> >> > > >> >> > 2 2 > >> >> > > >> >> > 0. 0. > >> >> > > >> >> > %endblock PAO.Basis > >> >> > > >> >> > LatticeConstant 2.87 Ang > >> >> > > >> >> > %block LatticeVectors > >> >> > > >> >> > 0.5 0.50 0.50 > >> >> > > >> >> > 0.5 -0.50 0.50 > >> >> > > >> >> > 0.5 0.50 -0.50 > >> >> > > >> >> > %endblock LatticeVectors > >> >> > > >> >> > KgridCutoff 15. Ang > >> >> > > >> >> > %block BandLines > >> >> > > >> >> > 1 0.0 0.00 0.00 \Gamma > >> >> > > >> >> > 40 2.0 0.00 0.00 H > >> >> > > >> >> >
Re: [SIESTA-L] LDA+U
What is the error message? > Sir I tried it in both serial mode and parallel mode using simple LDA. But > lda+u by using only serial mode.but in this case it is not work for > Mn.but work for Cr. > On 16 Mar 2015 13:04, wrote: > >> I believe the error is not owed to the pseudopotential. Maybe you should >> try to see if it works using the serial and not the parallel version. >> >> >> > Sir >> > I am doing calculations using LDA not GGA.same pseudo potential work >> with >> > only lda but when I doing calculations using lda+u it shows error. >> > On 16 Mar 2015 12:43, wrote: >> > >> >> Pseudopotentials depend on the original functional and not on the >> "+U" >> >> value. You can find several peudopotentials here >> >> >> >> >> http://charter.cnf.cornell.edu/dd_search.php?frmxcprox=&frmxctype=&frmspclass=TM >> >> or here (for GGA pseudopotentials) >> >> >> >> >> http://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/periodictable-gga-abinit.html >> >> or you can create your own one (if you know how to) using the program >> >> atom. >> >> >> >> >> >> > Hello sir >> >> > I am doing calculations for Mn using lda+u . I got the problem with >> >> pseudo >> >> > potential of Mn. If u have the pseudo potential for Mn compatible >> with >> >> > lda+u.plz send me. >> >> > On 15 Mar 2015 10:47, wrote: >> >> > >> >> >> Same problem for me, but never resolved >> >> >> >> >> >> >> >> >> > Dear Siesta users and developers, >> >> >> > >> >> >> > >> >> >> > >> >> >> > I want to do some LDA+U calculations by the ldau version of >> siesta. >> >> I >> >> >> > compiled it with the same makefile as I used for siesta-3.2. I >> have >> >> >> tested >> >> >> > the example of Fe_ldau in the subdirectory of Siesta. However, >> it >> >> >> turned >> >> >> > out >> >> >> > that when I use only 1 core the execution is successful but if >> I >> >> use >> >> >> more >> >> >> > cores the code seems pausing at the following lines not moving >> on >> >> but >> >> >> it >> >> >> > never stops prompted an error. By the way, I can run normal >> >> >> calculations >> >> >> > without LDA+U with the ldau version of siesta with many cores >> >> >> > successfully. >> >> >> > So, What is the problem? Any advice and comment will be >> >> appreciated. >> >> >> > >> >> >> > >> >> >> > >> >> >> > Siesta Version: >> >> >> > siesta-2.6.8--ldau-reference-6-dm-fix >> >> >> > >> >> >> > Architecture : x86_64-unknown-linux-gnu--Intel >> >> >> > >> >> >> > Compiler flags: mpif90 -g -O2 >> >> >> > >> >> >> > PARALLEL version >> >> >> > >> >> >> > >> >> >> > >> >> >> > * Running on3 nodes in parallel >> >> >> > >> >> >> >>> Start of run: 14-MAR-2015 17:39:52 >> >> >> > >> >> >> > >> >> >> > >> >> >> >*** >> >> >> > >> >> >> >* WELCOME TO SIESTA * >> >> >> > >> >> >> >*** >> >> >> > >> >> >> > >> >> >> > >> >> >> > reinit: Reading from standard input >> >> >> > >> >> >> > ** Dump of input data file >> >> >> > >> >> >> > >> >> >> > # $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ >> >> >> > >> >> >> > # >> >> >> > >> >> >> >> >> >> >> >> >> > - >> >> >> > >> >> >> > # FDF for bcc iron >> >> >> > >> >> >> > # >> >> >> > >> >> >> > # GGA, Ferromagnetic. >> >> >> > >> >> >> > # Scalar-relativistic pseudopotential with non-linear >> partial-core >> >> >> > correction >> >> >> > >> >> >> > # >> >> >> > >> >> >> > # E. Artacho, April 1999 >> >> >> > >> >> >> > # >> >> >> > >> >> >> >> >> >> >> >> >> > - >> >> >> > >> >> >> > SystemName bcc Fe ferro GGA # Descriptive name of the >> >> system >> >> >> > >> >> >> > SystemLabelFe # Short name for naming >> files >> >> >> > >> >> >> > # Output options >> >> >> > >> >> >> > WriteCoorStep >> >> >> > >> >> >> > WriteMullikenPop 1 >> >> >> > >> >> >> > # Species and atoms >> >> >> > >> >> >> > NumberOfSpecies1 >> >> >> > >> >> >> > NumberOfAtoms 1 >> >> >> > >> >> >> > %block ChemicalSpeciesLabel >> >> >> > >> >> >> > 1 26 Fe >> >> >> > >> >> >> > %endblock ChemicalSpeciesLabel >> >> >> > >> >> >> > # Basis >> >> >> > >> >> >> > PAO.EnergyShift 50 meV >> >> >> > >> >> >> > PAO.BasisSize DZP >> >> >> > >> >> >> > %block PAO.Basis >> >> >> > >> >> >> > Fe 2 >> >> >> > >> >> >> > 0 2 P >> >> >> > >> >> >> > 6. 0. >> >> >> > >> >> >> > 2 2 >> >> >> > >> >> >> > 0. 0. >> >> >> > >> >> >> > %endblock PAO.Basis >> >> >> > >> >> >> > LatticeConstant 2.87 Ang >> >> >> > >> >> >> > %block LatticeVectors >> >> >> > >> >> >> > 0.5 0.50 0.50 >> >> >> > >> >> >> > 0.5 -0.50 0.50 >> >> >> > >> >> >> > 0.5 0.50 -0.50 >> >> >> > >> >> >> > %endblock
Re: [SIESTA-L] Band structure calculation
Hi Barnali your structures are different from one another. In your unit cell structure C-C bond is 1.56 Ang, while in your 2x2 supercell the C-C bond is 1.42 Ang. You need to relax the structure correctly first (together with the lattice vectors), then the two bands should be the same. Good luck. Argo. On Mon, 2015-03-16 at 15:15 +0530, Barnali Bhattacharya wrote: > Dear all, > > I have calculated the band structure for graphene unit cell containing > two atoms which is accurate one. But when I am trying to calculate the > band structure of 2*2 graphene super cell the band structure look > different . But this should not be expected, because the band > structure for unit cell and super cell should be same. > > > Could anybody guide me why I get different band structure for same system > (unit cell and supercell)? > Could anybody help me to solve this problem? > > > > Here I have attached the input file for graphene unit cell and > graphene 2*2 super cell for detils information and the jpg file. > > > > > Thanks in advance, > Barnali Bhattacharya, > > Assam university,India
RE: [SIESTA-L] Band structure calculation
Hi, The band structure of 2x2 supercell is definitely different from that of 1x1 unit cell. In the supercell case, band structure is folded. Please have a look at the article "EPL, 107 (2014) 27006" (http://iopscience.iop.org/0295-5075/107/2/27006) Best regards,Bing From: argo.nurbaw...@gmail.com To: siesta-l@uam.es Date: Mon, 16 Mar 2015 18:11:57 +0800 Subject: Re: [SIESTA-L] Band structure calculation Hi Barnali your structures are different from one another. In your unit cell structure C-C bond is 1.56 Ang, while in your 2x2 supercell the C-C bond is 1.42 Ang. You need to relax the structure correctly first (together with the lattice vectors), then the two bands should be the same. Good luck. Argo. On Mon, 2015-03-16 at 15:15 +0530, Barnali Bhattacharya wrote: Dear all, I have calculated the band structure for graphene unit cell containing two atoms which is accurate one. But when I am trying to calculate the band structure of 2*2 graphene super cell the band structure look different . But this should not be expected, because the band structure for unit cell and super cell should be same. Could anybody guide me why I get different band structure for same system (unit cell and supercell)? Could anybody help me to solve this problem? Here I have attached the input file for graphene unit cell and graphene 2*2 super cell for detils information and the jpg file. Thanks in advance, Barnali Bhattacharya, Assam university,India
[SIESTA-L] generating psp of La
Dear siesta users, i'd like to generate psp of La with 5s & 5p electrons as valence for the purpose of a more accurate description of its electronic structure. That means that i have to specify at least 5 cutoff radius (i.e., 6s, 6p, 5s, 5p and 5d), however, i found it impossible to specify more than 4 cutoff radius in the ATOM input file. Any clues to handle this? Best regards,Bing
Re: [SIESTA-L] generating psp of La
Hello Bing, This is the INP file I used to generate the pseudo for La with 5s & 5p electrons: pe -- file generated from La ps file tm2 La pb 0.000 0.000 0.000 0.000 0.000 0.000 94 50 2.000 0.000#5s 51 6.000 0.000#5p 52 1.000 0.000#5d 43 0.000 0.000#4f 1.85 2.200 3.1001.400 1.000 1.500 #23456789012345678901234567890123456789012345678901234567890 Ruler Look for a paper with the authors Yu. M. Chumakov and José MartÃnez Mendoza. I do not have it now. []'s, @mps On Mon, Mar 16, 2015 at 10:20 PM, BingHuang wrote: > Dear siesta users, > > i'd like to generate psp of La with 5s & 5p electrons as valence for the > purpose of a more accurate description of its electronic structure. That > means that i have to specify at least 5 cutoff radius (i.e., 6s, 6p, 5s, 5p > and 5d), however, i found it impossible to specify more than 4 cutoff > radius in the ATOM input file. Any clues to handle this? > > Best regards, > Bing >
Re: [SIESTA-L] Band structure calculation
Dear BingHuang, Argo, Thank you for your quick response. We know that the physical features of the bands should be same for both unit cell and supercell. But for a semiconductor, I have found that, the bandgap shifted from M point to Gamma point when we consider 2*2 supercell (but the band gap value is same for both unit cell and super cell). Do you think it is expected? I am confused. Could you please help me? Thanks in advance, Barnali Bhattacharya, Assam university,India On Tue, Mar 17, 2015 at 6:41 AM, BingHuang wrote: > Hi, > > The band structure of 2x2 supercell is definitely different from that of > 1x1 unit cell. In the supercell case, band structure is folded. Please > have a look at the article "EPL, 107 (2014) 27006" ( > http://iopscience.iop.org/0295-5075/107/2/27006) > > Best regards, > Bing > > -- > From: argo.nurbaw...@gmail.com > To: siesta-l@uam.es > Date: Mon, 16 Mar 2015 18:11:57 +0800 > Subject: Re: [SIESTA-L] Band structure calculation > > > Hi Barnali > > your structures are different from one another. > > In your unit cell structure C-C bond is 1.56 Ang, while in your 2x2 > supercell the C-C bond is 1.42 Ang. > > You need to relax the structure correctly first (together with the lattice > vectors), then the two bands should be the same. > > Good luck. > > Argo. > > On Mon, 2015-03-16 at 15:15 +0530, Barnali Bhattacharya wrote: > > Dear all, > > I have calculated the band structure for graphene unit cell containing two > atoms which is accurate one. But when I am trying to calculate the band > structure of 2*2 graphene super cell the band structure look different . > But this should not be expected, because the band structure for unit cell > and super cell should be same. > > Could anybody guide me why I get different band structure for same system > (unit cell and supercell)? > Could anybody help me to solve this problem? > > > > Here I have attached the input file for graphene unit cell and graphene > 2*2 super cell for detils information and the jpg file. > > > Thanks in advance, > Barnali Bhattacharya, > > Assam university,India > >
