[SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank
Dear siesta users I need to install siesta in parallel on HPCC. But " sudo apt-get install ." i.e. commands starting with sudo are not working in my HPCC account because there is an error that you are not in pseudoers file so can't install it in whole system. I will have to install siesta in my own account of HPCC without sudo command. So how can i do that? Please let me know. I will be very thankful. With regards Veerpal Kaur. -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
[SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank
Dear siesta users I need to install siesta in parallel on HPCC. But " sudo apt-get install ." i.e. commands starting with sudo are not working in my HPCC account because there is an error that you are not in pseudoers file so can't install it in whole system. I will have to install siesta in my own account of HPCC without sudo command. So can i do that? Please let me know. I will be very thankful. With regards Veerpal Kaur. -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Re: [SIESTA-L] spin polarized bands
Hello sir I am using siesta -3.2 I will try with latest version. Thank you sir On Wed, 9 Dec 2020, 8:21 am veerpal kaur dhiman, wrote: > Hello sir , > I will try with latest version > Thank you sir > > > > > On Wed, 9 Dec 2020, 2:32 am Sankushkrishna Maheshuni, < > sankushnov2...@gmail.com> wrote: > >> Hello Veerpal kaur dhiman. I've gone through your .bands file. I had no >> trouble generating the spin bandstructure. The problem might be with your >> gnubands executable file. Try using the updated version of siesta to avoid >> the trouble with the spin bands. Find the attached bands file for both >> spin-up and spin-down generated from your .bands file. >> >> On Tue, Dec 8, 2020 at 2:33 AM veerpal kaur dhiman >> wrote: >> >>> Please find attached the .bands file >>> >>> Thank you >>> >>> On Sat, Dec 5, 2020 at 2:31 AM Sankushkrishna Maheshuni < >>> sankushnov2...@gmail.com> wrote: >>> >>>> Hello Veerpal Kaur Dhiman. >>>> Could you please send your ". bands" file so that I can have a clear >>>> idea of the bandstructure you are getting. >>>> >>>> On Fri, Dec 4, 2020, 2:31 AM veerpal kaur dhiman >>>> wrote: >>>> >>>>> Dear Siesa users , >>>>> I have been trying to calculate the spin polarized band structure for >>>>> my system. I got only two columns in band.dat file one for k and >>>>> another for E. There is no column for spin. >>>>> >>>>> Is there something in fdf file to distinguish spin up and down parts >>>>> like may be any index 1 for up and 2 for down ?? >>>>> >>>>> Is there any special pseudopotentials which may be used spin polarized >>>>> calculations ? I have used GGA-PBE pseudopotentials. >>>>> >>>>> Is there any difference in utility gnubands or gnubands -F or >>>>> gnubands.new?? may be there is any change in my utility gnubands...Is >>>>> it possible? >>>>> >>>>> >>>>> First of all i optimized my system with >>>>> "variable cell' true >>>>> num of cg steps 500 and >>>>> spinpolarized option false >>>>> >>>>> then using the relaxed coordinates and relaxed lattice parameters and >>>>> with options >>>>> >>>>> variable cell false >>>>> num of cg steps 0 >>>>> spinpolarized option true >>>>> %block DM.InitSpin >>>>> 3 +2.0 >>>>> %endblock DM.InitSpin >>>>> >>>>> .bands file is calculated >>>>> where "3" is used for denoting the atom iron Fe in my system in fdf >>>>> file. >>>>> >>>>> then i converted .bands file into .dat file using >>>>> gnubands <.bands| band.dat >>>>> >>>>> but i have got a single file for bands i am unable to separate the >>>>> spin up and spin down bands how to get these? is there any mistake. >>>>> >>>>> >>>>> I also tried this >>>>> gnubands -s 1 < .bands > band_up.dat >>>>> gnubands -s 2 < .bands > band_dn.dat >>>>> >>>>> But i got the exactly same bands for up and down. >>>>> >>>>> Where may be the problem ? >>>>> Please help. >>>>> Thank you >>>>> Veerpal Kaur >>>>> >>>>> -- >>>>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>>>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >>>>> >>>> >>>> -- >>>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >>>> >>> >>> -- >>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >>> >> >> -- >> SIESTA is supported by the Spanish Research Agency (AEI) and by the >> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >> > -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Re: [SIESTA-L] spin polarized bands
Hello sir Thank you so much both of you. It worked with latest version siesta -4.1 . I got separate up and down bands successfully. Thank you On Wed, Dec 9, 2020 at 8:23 AM veerpal kaur dhiman wrote: > Hello sir > > I am using siesta -3.2 > I will try with latest version. > > Thank you sir > > On Wed, 9 Dec 2020, 8:21 am veerpal kaur dhiman, > wrote: > >> Hello sir , >> I will try with latest version >> Thank you sir >> >> >> >> >> On Wed, 9 Dec 2020, 2:32 am Sankushkrishna Maheshuni, < >> sankushnov2...@gmail.com> wrote: >> >>> Hello Veerpal kaur dhiman. I've gone through your .bands file. I had no >>> trouble generating the spin bandstructure. The problem might be with your >>> gnubands executable file. Try using the updated version of siesta to avoid >>> the trouble with the spin bands. Find the attached bands file for both >>> spin-up and spin-down generated from your .bands file. >>> >>> On Tue, Dec 8, 2020 at 2:33 AM veerpal kaur dhiman < >>> v.veerpa...@gmail.com> wrote: >>> >>>> Please find attached the .bands file >>>> >>>> Thank you >>>> >>>> On Sat, Dec 5, 2020 at 2:31 AM Sankushkrishna Maheshuni < >>>> sankushnov2...@gmail.com> wrote: >>>> >>>>> Hello Veerpal Kaur Dhiman. >>>>> Could you please send your ". bands" file so that I can have a clear >>>>> idea of the bandstructure you are getting. >>>>> >>>>> On Fri, Dec 4, 2020, 2:31 AM veerpal kaur dhiman < >>>>> v.veerpa...@gmail.com> wrote: >>>>> >>>>>> Dear Siesa users , >>>>>> I have been trying to calculate the spin polarized band structure for >>>>>> my system. I got only two columns in band.dat file one for k and >>>>>> another for E. There is no column for spin. >>>>>> >>>>>> Is there something in fdf file to distinguish spin up and down parts >>>>>> like may be any index 1 for up and 2 for down ?? >>>>>> >>>>>> Is there any special pseudopotentials which may be used spin polarized >>>>>> calculations ? I have used GGA-PBE pseudopotentials. >>>>>> >>>>>> Is there any difference in utility gnubands or gnubands -F or >>>>>> gnubands.new?? may be there is any change in my utility gnubands...Is >>>>>> it possible? >>>>>> >>>>>> >>>>>> First of all i optimized my system with >>>>>> "variable cell' true >>>>>> num of cg steps 500 and >>>>>> spinpolarized option false >>>>>> >>>>>> then using the relaxed coordinates and relaxed lattice parameters and >>>>>> with options >>>>>> >>>>>> variable cell false >>>>>> num of cg steps 0 >>>>>> spinpolarized option true >>>>>> %block DM.InitSpin >>>>>> 3 +2.0 >>>>>> %endblock DM.InitSpin >>>>>> >>>>>> .bands file is calculated >>>>>> where "3" is used for denoting the atom iron Fe in my system in fdf >>>>>> file. >>>>>> >>>>>> then i converted .bands file into .dat file using >>>>>> gnubands <.bands| band.dat >>>>>> >>>>>> but i have got a single file for bands i am unable to separate the >>>>>> spin up and spin down bands how to get these? is there any mistake. >>>>>> >>>>>> >>>>>> I also tried this >>>>>> gnubands -s 1 < .bands > band_up.dat >>>>>> gnubands -s 2 < .bands > band_dn.dat >>>>>> >>>>>> But i got the exactly same bands for up and down. >>>>>> >>>>>> Where may be the problem ? >>>>>> Please help. >>>>>> Thank you >>>>>> Veerpal Kaur >>>>>> >>>>>> -- >>>>>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>>>>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >>>>>> >>>>> >>>>> -- >>>>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>>>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >>>>> >>>> >>>> -- >>>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >>>> >>> >>> -- >>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >>> >> -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Re: [SIESTA-L] spin polarized bands
Hello sir , I will try with latest version Thank you sir On Wed, 9 Dec 2020, 2:32 am Sankushkrishna Maheshuni, < sankushnov2...@gmail.com> wrote: > Hello Veerpal kaur dhiman. I've gone through your .bands file. I had no > trouble generating the spin bandstructure. The problem might be with your > gnubands executable file. Try using the updated version of siesta to avoid > the trouble with the spin bands. Find the attached bands file for both > spin-up and spin-down generated from your .bands file. > > On Tue, Dec 8, 2020 at 2:33 AM veerpal kaur dhiman > wrote: > >> Please find attached the .bands file >> >> Thank you >> >> On Sat, Dec 5, 2020 at 2:31 AM Sankushkrishna Maheshuni < >> sankushnov2...@gmail.com> wrote: >> >>> Hello Veerpal Kaur Dhiman. >>> Could you please send your ". bands" file so that I can have a clear >>> idea of the bandstructure you are getting. >>> >>> On Fri, Dec 4, 2020, 2:31 AM veerpal kaur dhiman >>> wrote: >>> >>>> Dear Siesa users , >>>> I have been trying to calculate the spin polarized band structure for >>>> my system. I got only two columns in band.dat file one for k and >>>> another for E. There is no column for spin. >>>> >>>> Is there something in fdf file to distinguish spin up and down parts >>>> like may be any index 1 for up and 2 for down ?? >>>> >>>> Is there any special pseudopotentials which may be used spin polarized >>>> calculations ? I have used GGA-PBE pseudopotentials. >>>> >>>> Is there any difference in utility gnubands or gnubands -F or >>>> gnubands.new?? may be there is any change in my utility gnubands...Is >>>> it possible? >>>> >>>> >>>> First of all i optimized my system with >>>> "variable cell' true >>>> num of cg steps 500 and >>>> spinpolarized option false >>>> >>>> then using the relaxed coordinates and relaxed lattice parameters and >>>> with options >>>> >>>> variable cell false >>>> num of cg steps 0 >>>> spinpolarized option true >>>> %block DM.InitSpin >>>> 3 +2.0 >>>> %endblock DM.InitSpin >>>> >>>> .bands file is calculated >>>> where "3" is used for denoting the atom iron Fe in my system in fdf >>>> file. >>>> >>>> then i converted .bands file into .dat file using >>>> gnubands <.bands| band.dat >>>> >>>> but i have got a single file for bands i am unable to separate the >>>> spin up and spin down bands how to get these? is there any mistake. >>>> >>>> >>>> I also tried this >>>> gnubands -s 1 < .bands > band_up.dat >>>> gnubands -s 2 < .bands > band_dn.dat >>>> >>>> But i got the exactly same bands for up and down. >>>> >>>> Where may be the problem ? >>>> Please help. >>>> Thank you >>>> Veerpal Kaur >>>> >>>> -- >>>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >>>> >>> >>> -- >>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >>> >> >> -- >> SIESTA is supported by the Spanish Research Agency (AEI) and by the >> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >> > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
[SIESTA-L] spin polarized bands
Dear Siesa users , I have been trying to calculate the spin polarized band structure for my system. I got only two columns in band.dat file one for k and another for E. There is no column for spin. Is there something in fdf file to distinguish spin up and down parts like may be any index 1 for up and 2 for down ?? Is there any special pseudopotentials which may be used spin polarized calculations ? I have used GGA-PBE pseudopotentials. Is there any difference in utility gnubands or gnubands -F or gnubands.new?? may be there is any change in my utility gnubands...Is it possible? First of all i optimized my system with "variable cell' true num of cg steps 500 and spinpolarized option false then using the relaxed coordinates and relaxed lattice parameters and with options variable cell false num of cg steps 0 spinpolarized option true %block DM.InitSpin 3 +2.0 %endblock DM.InitSpin .bands file is calculated where "3" is used for denoting the atom iron Fe in my system in fdf file. then i converted .bands file into .dat file using gnubands <.bands| band.dat but i have got a single file for bands i am unable to separate the spin up and spin down bands how to get these? is there any mistake. I also tried this gnubands -s 1 < .bands > band_up.dat gnubands -s 2 < .bands > band_dn.dat But i got the exactly same bands for up and down. Where may be the problem ? Please help. Thank you Veerpal Kaur -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Re: [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank
hello sir, I got only two columns in band.dat file one for k and another for E. There is no column for spin. I also tried this gnubands -s 1 < .bands > band_up.dat gnubands -s 2 < .bands > band_dn.dat But i got the exactly same bands for up and down. Where may be the problem ? Please help. Thank you On 12/1/20, veerpal kaur dhiman wrote: > Thank u sir > But i got only two columns in bands file > > > On Tue, 1 Dec 2020, 2:34 am Nick Papior, wrote: > >> The spin index is the last value in each row. >> >> So everything is compressed as a flat file format. >> >> Alternatively you can do: >> >> gnubands -s 1 < .bands > band_up.dat >> gnubands -s 2 < .bands > band_dn.dat >> >> to split them in two files. >> >> Den fre. 27. nov. 2020 kl. 22.00 skrev veerpal kaur dhiman < >> v.veerpa...@gmail.com>: >> >>> Dear siesta users >>> >>> I have been trying to calculate the spin polarized band structure for my >>> system. >>> First of all i optimized my system with >>> "variable cell' true >>> num of cg steps 500 and >>> spinpolarized option false >>> >>> then using the relaxed coordinates and relaxed lattice parameters and >>> with options >>> >>> variable cell false >>> num of cg steps 0 >>> spinpolarized option true >>> %block DM.InitSpin >>> 3 +2.0 >>> %endblock DM.InitSpin >>> >>> .bands file is calculated >>> where "3" is used for denoting the atom iron Fe in my system in fdf >>> file. >>> >>> then i converted .bands file into .dat file using >>> gnubands <.bands| band.dat >>> >>> but i have got a single file for bands i am unable to separate the >>> spin up and spin down bands how to get these? is there any mistake. >>> >>> please help if anyone can >>> >>> Thank you >>> Veerpal Kaur. >>> >>> -- >>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >>> >> >> >> -- >> Kind regards Nick >> >> -- >> SIESTA is supported by the Spanish Research Agency (AEI) and by the >> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >> > -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Re: [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank
Thank u sir But i got only two columns in bands file On Tue, 1 Dec 2020, 2:34 am Nick Papior, wrote: > The spin index is the last value in each row. > > So everything is compressed as a flat file format. > > Alternatively you can do: > > gnubands -s 1 < .bands > band_up.dat > gnubands -s 2 < .bands > band_dn.dat > > to split them in two files. > > Den fre. 27. nov. 2020 kl. 22.00 skrev veerpal kaur dhiman < > v.veerpa...@gmail.com>: > >> Dear siesta users >> >> I have been trying to calculate the spin polarized band structure for my >> system. >> First of all i optimized my system with >> "variable cell' true >> num of cg steps 500 and >> spinpolarized option false >> >> then using the relaxed coordinates and relaxed lattice parameters and >> with options >> >> variable cell false >> num of cg steps 0 >> spinpolarized option true >> %block DM.InitSpin >> 3 +2.0 >> %endblock DM.InitSpin >> >> .bands file is calculated >> where "3" is used for denoting the atom iron Fe in my system in fdf >> file. >> >> then i converted .bands file into .dat file using >> gnubands <.bands| band.dat >> >> but i have got a single file for bands i am unable to separate the >> spin up and spin down bands how to get these? is there any mistake. >> >> please help if anyone can >> >> Thank you >> Veerpal Kaur. >> >> -- >> SIESTA is supported by the Spanish Research Agency (AEI) and by the >> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >> > > > -- > Kind regards Nick > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
[SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank
Dear siesta users I have been trying to calculate the spin polarized band structure for my system. First of all i optimized my system with "variable cell' true num of cg steps 500 and spinpolarized option false then using the relaxed coordinates and relaxed lattice parameters and with options variable cell false num of cg steps 0 spinpolarized option true %block DM.InitSpin 3 +2.0 %endblock DM.InitSpin .bands file is calculated where "3" is used for denoting the atom iron Fe in my system in fdf file. then i converted .bands file into .dat file using gnubands <.bands| band.dat but i have got a single file for bands i am unable to separate the spin up and spin down bands how to get these? is there any mistake. please help if anyone can Thank you Veerpal Kaur. -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
[SIESTA-L] optical vector
hello siesta users , I have doubt about the direction of polarization given by optical vector in input file. Suppose we have lattice angles other than 90,90, 90 such that lattice vectors a, b, c do not match with coordinates x, y and z and if we set optical vector " 1 0 0" then what is the direction of polarization ?? Is the direction of polarization along x -axis or along lattice vector a?? Thank you Veerpal Kaur.
Re: [SIESTA-L] Fortran Runtime Error
I am running this program on hpcc . Can there also disk space problem on hpcc ? I think there is no problem in my fdf file my fdf file is as below: SystemLabel as2s3 NumberOfAtoms20 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 33 As 2 16 S %endblock ChemicalSpeciesLabel LatticeConstant 1.0 Ang %block LatticeParameters 11.475000 9.577000 4.256000 90.00 90.683300 90.00 %endblock LatticeParameters AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.26470 0.19170 0.862001 0.48680 0.32120 0.360701 0.76470 0.30830 0.138001 0.98680 0.17880 0.639301 0.73530 0.80830 0.862001 0.51320 0.67880 0.360701 0.23530 0.69170 0.138001 0.01320 0.82120 0.639301 0.40150 0.12130 0.508102 0.34740 0.39720 0.360702 0.12230 0.29350 0.360702 0.62230 0.20650 0.639302 0.84740 0.10280 0.639302 0.90150 0.37870 0.491902 0.87770 0.70650 0.360702 0.65260 0.60280 0.360702 0.59850 0.87870 0.508102 0.37770 0.79350 0.639302 0.15260 0.89720 0.639302 0.09850 0.62130 0.491902 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack 5 0 0 0.0 0 5 0 0.0 0 0 10 0.0 %endblock kgrid_Monkhorst_Pack PAO.BasisTypesplit PAO.BasisSizeDZP SolutionMethod diagon PAO.SplitNorm0.15 PAO.EnergyShift0.01 Ry XC.functionalGGA XC.AuthorsPBE MeshCutoff450.00 Ry ElectronicTemperature25.00 K MaxSCFIterations300 DM.NumberPulay7 DM.MixingWeight0.03 MD.TypeOfRunCG MD.NumCGsteps 500 MD.MaxCGDispl0.10 Ang MD.MaxForceTol 0.01 eV/Ang UseSaveDatafalse SpinPolarizedfalse WriteDMtrue WriteCoorXmoltrue WriteMDhistorytrue DM.UseSaveDMtrue MD.VariableCell true Is there any mistake in my fdf file? Thanks for your kind reply On Mon, May 4, 2015 at 9:02 AM, Arun Kumar arun242...@yahoo.com wrote: I think there is some problem with your fdf file Dr. Arun Kumar Assistant Professor Deptt of Physics Govt College Banjar Distt. Kullu Himachal Pradesh India On Saturday, 2 May 2015, 14:48, veerpal kaur dhiman v.veerpa...@gmail.com wrote: Dear all, I am trying to optimize the structure of as2s3 with the help of siesta but i am getting the error as follows: At line 423 of file /export/home/surya2/siesta-3.1/Src/write_subs.F Fortran runtime error: End of file At line 122 of file /export/home/surya2/siesta-3.1/Src/iomd.f Fortran runtime error: End of file Please give me any ideas .. I will be very thankful to you. Veerpal Kaur Panjab University Chandigarh.
