[Pw_forum] SOC with Spin Polarization (UP and DOWN SPIN)

Thanks, Federico for the reply. I do understand that when SOC is used than spin polarization is not considered. But that's the problem the paper which I 'm referring does talk about it and do provide the information regarding the spin polarization, in the paper "Valence Band Splitting on M

Re: [Pw_forum] example of cnt

http://turin.nss.udel.edu/research/tubegenonline.html Biswajit Santra Mobile: +1-609-227-9202 http://www.princeton.edu/~bsantra/ On Fri, Jan 27, 2017 at 10:24 AM, Uttam Paliwal wrote: > thanks > > On Fri, Jan 27, 2017 at 8:49 PM, Giovanni Cantele < > giovanni.cant...@spin.cnr.it> wrote: > >> ju

Re: [Pw_forum] example of cnt

thanks On Fri, Jan 27, 2017 at 8:49 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > just typing "carbon nanotube position generator” in google I found for > example: > http://www.nanotube.msu.edu/tubeASP/ > > it does not give the unit cell period (c in the example I sent you), but >

Re: [Pw_forum] example of cnt

just typing "carbon nanotube position generator” in google I found for example: http://www.nanotube.msu.edu/tubeASP/ it does not give the unit cell period (c in the example I sent you), but it is enough to generate two unit cells to guess it. Giovanni >

Re: [Pw_forum] example of cnt

thanks Please suggest any tool to generate the atomic position of C atoms described in example. On Fri, Jan 27, 2017 at 8:29 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > a CNT is represented, within QE, with the supercell approach, for example > you choose a tetragonal cell, w

Re: [Pw_forum] example of cnt

a CNT is represented, within QE, with the supercell approach, for example you choose a tetragonal cell, with z axis as a periodicity direction and x and y axes where vacuum space is added to the lattice parameter(s) to prevent periodi replicas to interact with each other. The positions of the C

[Pw_forum] example of cnt

hi is there any example to compute scf and nscf calculations of any kind of simple Carbon nanotube in QE. If there is any archive then please suggest how to construct a simple CNT in QE. -- Uttam Paliwal *Assistant Professor* Department of Physics J.N.V. University Jodhpur (India) Phone- 759790844

[Pw_forum] qe-gipaw 6.0 Segmentation fault

Dear all, I have compiled QE 6.0 with GNU compilers, intel mkl for all libraries except fft which i used fftw3 for it. I used MPICH for the MPI libs. I also compiled successfully gipaw version 6.0 using the same libraries. I started running the quartz example. SCF went successfully without an

[Pw_forum] XSPECTRA and projwfc

Dear all, I have begun to start XAS calculation with QE and Xspectra. I'd like to calculate L3 edge XAS of elements whose d orbitals are not valence orbitals such as Iodine, Te, Ba and so on. I'd like also to compute pDOS of such d orbitals in order to compare XAS and dos. >From the documents of p

Re: [Pw_forum] SOC with Spin Polarization (UP and DOWN SPIN)

Hi. Normally when do you introduce SOC you loose the common polarization UP and DOWN for the spin. Thou it does not make sense anymore talking about spin up and spin down. Thou for a SOC in QE, you have to specify only noncolin=.true. and lspinorb=.true. paying attention to use a proper rela