I don't know if you did it correctly. A plot does not show this! But from what you describe it sounds correct to me.
However, it seems that you have a dipole in the system, i.e. you should add the dipole correction for this calculation. Den lør. 3. okt. 2020 kl. 11.19 skrev Harkishan Dua <hdua.p...@gmail.com>: > Dear sir, > I have generated the data set (VH_z.dat file) for my structure using SISL > and generated its plot using gnuplot. And from that plot, I have taken > points 1 and 2 (given in the 1.5.png file) for calculating the > potential difference for my structure. But the potential difference that i > am getting is very small. So, could you please tell me if I am going in the > right direction? > > On Mon, Sep 21, 2020 at 6:56 PM Nick Papior <nickpap...@gmail.com> wrote: > >> How did you do it? How were your unit conversions etc.? >> >> Remember that sisl automatically converts to eV and Ang when reading >> siesta files. >> >> Den man. 21. sep. 2020 kl. 15.22 skrev Harkishan Dua <hdua.p...@gmail.com >> >: >> >>> We are working on a system similar to the paper attached. In the paper >>> it can be seen in Figure 1.(b) (page 15328) the potential plot where the >>> potential difference is visible. and with that they have made the Table 1 >>> (page 15331) where they have taken the potential difference in volts. >>> In our work, we are creating the potential plots using SISL, >>> But in our work, even though we are getting potential difference which >>> is very small to be seen directly from the graph, yet when we convert it >>> into volts, we get a very large number. please help me with my doubt >>> >>> Regards >>> Harkishan Dua >>> PhD student >>> Department of Physics >>> Assam University Silchar. >>> >>> On Mon, Sep 7, 2020 at 12:24 PM Nick Papior <nickpap...@gmail.com> >>> wrote: >>> >>>> Hi, >>>> >>>> Den søn. 6. sep. 2020 kl. 16.36 skrev Harkishan Dua < >>>> hdua.p...@gmail.com>: >>>> >>>>> Dear sir, >>>>> I am trying to generate the potential plot for monolayer CdS and >>>>> Bilayer CdS systems using sisl. and with that I am getting the plots of >>>>> the >>>>> ones I have attached with this mail.There are some queries that I wished >>>>> to >>>>> clarify: >>>>> 1. As both structures are planar Z coordinates are fixed for all the >>>>> atoms. So how I am getting potential for variation of Z near the proximity >>>>> of the regions where the atoms reside. As these are regions of empty >>>>> space. >>>>> >>>> The plot you show is just the potential with respect to Z coordinate. >>>> So your atoms Z-coordinate can be directly transferred to this plot. >>>> >>>>> 2. When measuring distance between the two dips we are getting >>>>> slightly different values than that of the interlayer distance of the >>>>> structure. As per my knowledge these two values should be the same. >>>>> I will be glad if you help me in this regard. >>>>> >>>> What does "slightly different" mean? The real-space grid is not >>>> infinitely precise, and so each voxel (3D box) occupies a finite space >>>> resulting in a finite discretization of the potential/density. I think >>>> you'll find that the voxel spacing (along Z) should correspond nicely with >>>> your mismatch. >>>> >>>>> >>>>> Attached with this email are the plots for CdS monolayer and Bilayer >>>>> systems. >>>>> >>>>> On Wed, Sep 2, 2020 at 2:11 PM Boubacar Traore <bt.bouba...@gmail.com> >>>>> wrote: >>>>> >>>>>> Thanks Nick for this update on sisl :-) >>>>>> >>>>>> On Tue, 1 Sep 2020 at 22:00, Nick Papior <nickpap...@gmail.com> >>>>>> wrote: >>>>>> >>>>>>> Hi, >>>>>>> >>>>>>> In this it seems you don't need the filtering that macroave is >>>>>>> capable of. >>>>>>> In that case you can use sisl to create the data for you. >>>>>>> >>>>>>> The command would be something like this: >>>>>>> >>>>>>> sgrid siesta.VH --average 0 --average 1 --out VH_z.dat >>>>>>> >>>>>>> which will write a 2 column data file with z coordinates (in Ang) as >>>>>>> the first and the plane-averaged potential in the 2nd column (in eV). >>>>>>> Note >>>>>>> this is accessible in the latest sisl development, so you'll need to >>>>>>> install the development version ( >>>>>>> http://zerothi.github.io/sisl/docs/latest/installation.html#development-version >>>>>>> ). >>>>>>> >>>>>>> The macroave calculations have only recently been added (by an >>>>>>> external contributor, see https://github.com/zerothi/sisl/pull/230), >>>>>>> but we haven't made a tutorial for this yet. ;) >>>>>>> >>>>>>> >>>>>>> Den man. 31. aug. 2020 kl. 22.00 skrev Boubacar Traore < >>>>>>> bt.bouba...@gmail.com>: >>>>>>> >>>>>>>> Hi, >>>>>>>> >>>>>>>>> I am trying to generate the potential plot using macroave and for >>>>>>>>> that I have taken the .XV file and made it to run it with the >>>>>>>>> macroave.in >>>>>>>>> <https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzE7OCR0PzMsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MWY1YTA6YDJjY2dnM2EwZ2MyNzEwZzY0Z2EzZ2YwZDRnNDMyMjRkNyR2PzM3Ozo6NDE6NzUkc2tmPzI1VDprZ0xvMjM1NjoxLzI1VDprZ0xtMjM1NjoxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzI=&url=http%3a%2f%2fmacroave.in> >>>>>>>>> file. But there are some queries that I have not understood regarding >>>>>>>>> the >>>>>>>>> macroave.in >>>>>>>>> <https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzE7OCR0PzMsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MWY1YTA6YDJjY2dnM2EwZ2MyNzEwZzY0Z2EzZ2YwZDRnNDMyMjRkNyR2PzM3Ozo6NDE6NzUkc2tmPzI1VDprZ0xvMjM1NjoxLzI1VDprZ0xtMjM1NjoxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzI=&url=http%3a%2f%2fmacroave.in> >>>>>>>>> file. And I would be very glad if any one could help me in this >>>>>>>>> regard. >>>>>>>> >>>>>>>> It's the .VH file that is needed in your case. >>>>>>>> >>>>>>>> >>>>>>>>> 1. In the fourth line of macroave.in >>>>>>>>> <https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzE7OCR0PzMsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MWY1YTA6YDJjY2dnM2EwZ2MyNzEwZzY0Z2EzZ2YwZDRnNDMyMjRkNyR2PzM3Ozo6NDE6NzUkc2tmPzI1VDprZ0xvMjM1NjoxLzI1VDprZ0xtMjM1NjoxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzI=&url=http%3a%2f%2fmacroave.in> >>>>>>>>> file we need to mention how many step functions we need to smooth. >>>>>>>>> And I am >>>>>>>>> working on a bilayer system so I wish to know whether I should take >>>>>>>>> surface >>>>>>>>> or interface calculation in this regard (appeded below is the fdf >>>>>>>>> file of >>>>>>>>> the calculation that I am running). What would be the case for >>>>>>>>> trilayer >>>>>>>>> system? >>>>>>>>> >>>>>>>> Your bi-layer system consists of layers of the same type. So, >>>>>>>> "surface" should do the job. "Interface" is for heterstructures or >>>>>>>> hetero-layers with different materials. Anyway, you may try both and >>>>>>>> see >>>>>>>> the difference. >>>>>>>> >>>>>>>> >>>>>>>>> 2. In the Fifth and Sixth line of macroave.in >>>>>>>>> <https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzE7OCR0PzMsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MWY1YTA6YDJjY2dnM2EwZ2MyNzEwZzY0Z2EzZ2YwZDRnNDMyMjRkNyR2PzM3Ozo6NDE6NzUkc2tmPzI1VDprZ0xvMjM1NjoxLzI1VDprZ0xtMjM1NjoxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzI=&url=http%3a%2f%2fmacroave.in> >>>>>>>>> file we need to mention the width of the two functions like planar >>>>>>>>> lattice >>>>>>>>> spacing. I am not able to understand what quantity it is asking. >>>>>>>>> Should I >>>>>>>>> specify the the interlayer distance? what should be these values for >>>>>>>>> my >>>>>>>>> input given below? What would be the case for multilayer system? and >>>>>>>>> if the >>>>>>>>> system has buckling, then how should I chose these values? >>>>>>>>> >>>>>>>> What macroave does is nothing but averaging the potential/density >>>>>>>> in the plane and filtering it out let's say along z-direction. The >>>>>>>> two >>>>>>>> functions ( for interface) or one function (for surface) are for the >>>>>>>> filtering purpose. In the filtering step, macroave performs >>>>>>>> convolutions. >>>>>>>> The length is about the unit cell length or cell period along z. See >>>>>>>> this >>>>>>>> reference paper of Junquera et al. for more detail: >>>>>>>> 10.1088/0953-8984/19/21/213203 >>>>>>>> <https://doi.org/10.1088/0953-8984/19/21/213203> >>>>>>>> >>>>>>>> >>>>>>>>> 3.In the 7th line, of macroave.in >>>>>>>>> <https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzE7OCR0PzMsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MWY1YTA6YDJjY2dnM2EwZ2MyNzEwZzY0Z2EzZ2YwZDRnNDMyMjRkNyR2PzM3Ozo6NDE6NzUkc2tmPzI1VDprZ0xvMjM1NjoxLzI1VDprZ0xtMjM1NjoxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzI=&url=http%3a%2f%2fmacroave.in> >>>>>>>>> file we need to specify the number of electrons in the slab. Here I >>>>>>>>> wanted >>>>>>>>> to know that suppose I am working on a carbon based bilayer system, >>>>>>>>> do I >>>>>>>>> need to take the valence electrons or all the 6 electrons and >>>>>>>>> multiply it >>>>>>>>> with the number of carbon atoms on each layer? >>>>>>>>> >>>>>>>> Yes, but in carbon you have 4 valence electrons. Remember that this >>>>>>>> is important only when you use macroave with charge densities (.RHO >>>>>>>> file); >>>>>>>> it is used for normalization. To get the total number of electrons, >>>>>>>> you can >>>>>>>> also do : >>>>>>>> grep "Total number of electrons" SystemLabel.out >>>>>>>> >>>>>>>> 4. And in running the macroave calculation, I am getting two >>>>>>>>> generated files with the calculation with extensions MAV and PAV. >>>>>>>>> what is >>>>>>>>> the difference between macroscopic average and the planar average >>>>>>>>> files? >>>>>>>>> >>>>>>>> PAV : is the averaged density/potential in the plane of the system >>>>>>>> along z. >>>>>>>> MAV : is the filtered or nano smoothed density/potential along z. >>>>>>>> Here, the oscillatory part is removed and the filter functions are >>>>>>>> used for >>>>>>>> that. >>>>>>>> >>>>>>>> Best, >>>>>>>> Boubacar >>>>>>>> >>>>>>>> On Sat, 29 Aug 2020 at 20:56, Harkishan Dua <hdua.p...@gmail.com> >>>>>>>> wrote: >>>>>>>> >>>>>>>>> Dear sir/ma'am >>>>>>>>> I am trying to generate the potential plot using macroave and for >>>>>>>>> that I have taken the .XV file and made it to run it with the >>>>>>>>> macroave.in >>>>>>>>> <https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzE7OCR0PzMsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MWY1YTA6YDJjY2dnM2EwZ2MyNzEwZzY0Z2EzZ2YwZDRnNDMyMjRkNyR2PzM3Ozo6NDE6NzUkc2tmPzI1VDprZ0xvMjM1NjoxLzI1VDprZ0xtMjM1NjoxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzI=&url=http%3a%2f%2fmacroave.in> >>>>>>>>> file. But there are some queries that I have not understood regarding >>>>>>>>> the >>>>>>>>> macroave.in >>>>>>>>> <https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzE7OCR0PzMsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MWY1YTA6YDJjY2dnM2EwZ2MyNzEwZzY0Z2EzZ2YwZDRnNDMyMjRkNyR2PzM3Ozo6NDE6NzUkc2tmPzI1VDprZ0xvMjM1NjoxLzI1VDprZ0xtMjM1NjoxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzI=&url=http%3a%2f%2fmacroave.in> >>>>>>>>> file. And I would be very glad if any one could help me in this >>>>>>>>> regard. >>>>>>>>> >>>>>>>>> 1. In the fourth line of macroave.in >>>>>>>>> <https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzE7OCR0PzMsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MWY1YTA6YDJjY2dnM2EwZ2MyNzEwZzY0Z2EzZ2YwZDRnNDMyMjRkNyR2PzM3Ozo6NDE6NzUkc2tmPzI1VDprZ0xvMjM1NjoxLzI1VDprZ0xtMjM1NjoxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzI=&url=http%3a%2f%2fmacroave.in> >>>>>>>>> file we need to mention how many step functions we need to smooth. >>>>>>>>> And I am >>>>>>>>> working on a bilayer system so I wish to know whether I should take >>>>>>>>> surface >>>>>>>>> or interface calculation in this regard (appeded below is the fdf >>>>>>>>> file of >>>>>>>>> the calculation that I am running). What would be the case for >>>>>>>>> trilayer >>>>>>>>> system? >>>>>>>>> >>>>>>>>> 2. In the Fifth and Sixth line of macroave.in >>>>>>>>> <https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzE7OCR0PzMsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MWY1YTA6YDJjY2dnM2EwZ2MyNzEwZzY0Z2EzZ2YwZDRnNDMyMjRkNyR2PzM3Ozo6NDE6NzUkc2tmPzI1VDprZ0xvMjM1NjoxLzI1VDprZ0xtMjM1NjoxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzI=&url=http%3a%2f%2fmacroave.in> >>>>>>>>> file we need to mention the width of the two functions like planar >>>>>>>>> lattice >>>>>>>>> spacing. I am not able to understand what quantity it is asking. >>>>>>>>> Should I >>>>>>>>> specify the the interlayer distance? what should be these values for >>>>>>>>> my >>>>>>>>> input given below? What would be the case for multilayer system? and >>>>>>>>> if the >>>>>>>>> system has buckling, then how should I chose these values? >>>>>>>>> >>>>>>>>> 3.In the 7th line, of macroave.in >>>>>>>>> <https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzE7OCR0PzMsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MWY1YTA6YDJjY2dnM2EwZ2MyNzEwZzY0Z2EzZ2YwZDRnNDMyMjRkNyR2PzM3Ozo6NDE6NzUkc2tmPzI1VDprZ0xvMjM1NjoxLzI1VDprZ0xtMjM1NjoxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzI=&url=http%3a%2f%2fmacroave.in> >>>>>>>>> file we need to specify the number of electrons in the slab. Here I >>>>>>>>> wanted >>>>>>>>> to know that suppose I am working on a carbon based bilayer system, >>>>>>>>> do I >>>>>>>>> need to take the valence electrons or all the 6 electrons and >>>>>>>>> multiply it >>>>>>>>> with the number of carbon atoms on each layer? >>>>>>>>> >>>>>>>>> 4. And in running the macroave calculation, I am getting two >>>>>>>>> generated files with the calculation with extensions MAV and PAV. >>>>>>>>> what is >>>>>>>>> the difference between macroscopic average and the planar average >>>>>>>>> files? >>>>>>>>> >>>>>>>>> appended below is the fdf file >>>>>>>>> >>>>>>>>> # System Descriptor >>>>>>>>> SystemName Au-m-GGA >>>>>>>>> SystemLabel Au-m-GGA >>>>>>>>> >>>>>>>>> NumberOfAtoms 36 >>>>>>>>> NumberOfSpecies 1 >>>>>>>>> >>>>>>>>> %block Chemical_Species_Label >>>>>>>>> 1 6 C >>>>>>>>> %endblock Chemical_Species_Label >>>>>>>>> >>>>>>>>> %block PAO.BasisSizes >>>>>>>>> C DZP >>>>>>>>> %endblock PAO.BasisSizes >>>>>>>>> >>>>>>>>> AtomicCoordinatesFormat Ang >>>>>>>>> AtomicCoorFormatOut Ang >>>>>>>>> >>>>>>>>> %block AtomicCoordinatesAndAtomicSpecies >>>>>>>>> 2.73256850 4.73073748 8.34901293 1 1 C >>>>>>>>> 0.33859744 0.58458484 8.34912362 1 2 C >>>>>>>>> -0.85804026 2.65775355 8.34874884 1 3 C >>>>>>>>> 3.92917251 2.65751886 8.34898485 1 4 C >>>>>>>>> 2.73233932 0.58476470 8.34903393 1 5 C >>>>>>>>> 0.33877634 4.73053116 8.34871091 1 6 C >>>>>>>>> 0.82428376 1.42604781 9.53348231 1 7 C >>>>>>>>> 0.11321792 2.65772943 9.53337950 1 8 C >>>>>>>>> 2.95787834 2.65763647 9.53348398 1 9 C >>>>>>>>> 2.24672706 1.42590432 9.53355328 1 10 C >>>>>>>>> 0.82436502 3.88944295 9.53333025 1 11 C >>>>>>>>> 2.24666573 3.88939178 9.53337329 1 12 C >>>>>>>>> 0.82483542 3.88883163 7.16411390 1 13 C >>>>>>>>> 2.24657899 3.88894521 7.16435350 1 14 C >>>>>>>>> 2.24653140 1.42631958 7.16432757 1 15 C >>>>>>>>> 2.95739219 2.65752906 7.16429019 1 16 C >>>>>>>>> 0.11396438 2.65763067 7.16415136 1 17 C >>>>>>>>> 0.82463967 1.42629661 7.16443629 1 18 C >>>>>>>>> 2.73291473 4.73053968 14.14109530 1 19 C >>>>>>>>> 0.33894801 0.58439532 14.14115704 1 20 C >>>>>>>>> -0.85769340 2.65763741 14.14124979 1 21 C >>>>>>>>> 3.92955252 2.65738270 14.14146264 1 22 C >>>>>>>>> 2.73272063 0.58460272 14.14145918 1 23 C >>>>>>>>> 0.33914193 4.73040180 14.14121034 1 24 C >>>>>>>>> 0.82486919 1.42621461 15.32582034 1 25 C >>>>>>>>> 0.11415085 2.65758543 15.32595201 1 26 C >>>>>>>>> 2.95757515 2.65747612 15.32604007 1 27 C >>>>>>>>> 2.24668741 1.42628537 15.32605337 1 28 C >>>>>>>>> 0.82500484 3.88880084 15.32591913 1 29 C >>>>>>>>> 2.24685285 3.88886448 15.32578554 1 30 C >>>>>>>>> 0.82480401 3.88921354 12.95669401 1 31 C >>>>>>>>> 2.24717950 3.88910615 12.95674799 1 32 C >>>>>>>>> 2.24716059 1.42567539 12.95683394 1 33 C >>>>>>>>> 2.95832448 2.65739945 12.95681228 1 34 C >>>>>>>>> 0.11365578 2.65750271 12.95674170 1 35 C >>>>>>>>> 0.82477007 1.42578489 12.95679594 1 36 C >>>>>>>>> %endblock AtomicCoordinatesAndAtomicSpecies >>>>>>>>> LatticeConstant 1.00 Ang >>>>>>>>> >>>>>>>>> %block LatticeVectors >>>>>>>>> 6.138500 0.000081 0.000273 >>>>>>>>> -3.068830 5.316279 -0.000326 >>>>>>>>> 0.001847 -0.001238 22.490288 >>>>>>>>> %endblock LatticeVectors >>>>>>>>> %block kgrid_Monkhorst_Pack >>>>>>>>> 10 0 0 0.0 >>>>>>>>> 0 10 0 0.0 >>>>>>>>> 0 0 2 0.0 >>>>>>>>> %endblock kgrid_Monkhorst_Pack >>>>>>>>> >>>>>>>>> XC.functional VDW >>>>>>>>> XC.authors LMKLL >>>>>>>>> SpinPolarized .true. >>>>>>>>> MeshCutoff 320. Ry >>>>>>>>> MaxSCFIterations 300 >>>>>>>>> DM.MixingWeight 0.05 >>>>>>>>> DM.Tolerance 5.d-5 >>>>>>>>> DM.NumberPulay 5 >>>>>>>>> SolutionMethod diagon >>>>>>>>> ElectronicTemperature 300 K >>>>>>>>> MD.TypeOfRun cg >>>>>>>>> MD.VariableCell .true. >>>>>>>>> MD.NumCGsteps 800 >>>>>>>>> MD.MaxForceTol 0.01 eV/Ang >>>>>>>>> >>>>>>>>> WriteCoorInitial >>>>>>>>> WriteCoorStep >>>>>>>>> WriteCoorXmol .true. >>>>>>>>> WriteKpoints .true. >>>>>>>>> WriteEigenvalues .true. >>>>>>>>> WriteKbands .true. >>>>>>>>> WriteBands .true. >>>>>>>>> WriteMullikenPop 1 >>>>>>>>> WriteMDCoorXmol .false. >>>>>>>>> WriteMDhistory .false. >>>>>>>>> DM.UseSaveDM >>>>>>>>> MD.UseSaveXV .true. >>>>>>>>> SaveRho >>>>>>>>> SaveDeltaRho >>>>>>>>> SaveElectrostaticPotential .true. >>>>>>>>> WriteSiestaDim .true. >>>>>>>>> SaveHS .true. >>>>>>>>> >>>>>>>>> On Sat, Aug 29, 2020 at 1:30 AM Boubacar Traore < >>>>>>>>> bt.bouba...@gmail.com> wrote: >>>>>>>>> >>>>>>>>>> Hi, >>>>>>>>>> >>>>>>>>>> For this, you need to activate this tag "SaveElectrostaticPotential" >>>>>>>>>> to true for siesta to generate the total electrostatic potential >>>>>>>>>> file named >>>>>>>>>> SystemLabel.VH. Then you use siesta utility "macroave" from >>>>>>>>>> Util/macroave >>>>>>>>>> directory to plot the variation of the potential along the layers. >>>>>>>>>> Best, >>>>>>>>>> Boubacar >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> On Wed, 26 Aug 2020 at 22:00, Harkishan Dua <hdua.p...@gmail.com> >>>>>>>>>> wrote: >>>>>>>>>> >>>>>>>>>>> Dear Sir/Ma’am >>>>>>>>>>> >>>>>>>>>>> I am new to siesta, and I wish to find the variation of >>>>>>>>>>> potential in a bilayer system with respect to the distance between >>>>>>>>>>> the >>>>>>>>>>> layers. Could you please tell me how I can do that with siesta? I >>>>>>>>>>> wish to >>>>>>>>>>> generate a plot similar to the one attached along with this mail >>>>>>>>>>> which was >>>>>>>>>>> reported in the paper >>>>>>>>>>> >>>>>>>>>>> https://doi.org/10.1021/jp403706e >>>>>>>>>>> >>>>>>>>>>> -- >>>>>>>>>>> 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/) >>>>>>>> >>>>>>> >>>>>>> >>>>>>> -- >>>>>>> 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/) >>>>>>> >>>>>> >>>> >>>> -- >>>> Kind regards Nick >>>> >>> >> >> -- >> Kind regards Nick >> > -- 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/)
