<div dir="ltr">Dear Prof. Giuseppe Mattioli <br><br>I would like to thank you for your insightful suggestions/guidance for the DFT simulation of CdS with and without Dangling bonds. I have carried out a large number of simulations of CdS supercell like 1x1x1, 2x2x1, and 2x2x2 and the results are very much satisfactory. I am very much grateful to you. <br><br>Furthermore, I wish to carried out simulations with 3x3x2 and 4x4x2 supercell for SCF and NSCF (i.e. DOS) calculation. For these supercells, simulation scf energy does not converge and shows a statement "End of self-consistent calculation, convergence NOT achieved after 200 iterations: stopping ". I am running these simulations over HPC with 24 processors. Can you suggest to me which command I need to modify to ensure proper convergence of energy? <br><br>I will be very grateful to you.<br><br>Warm regards<br>SUNIL<br><br>&CONTROL<br> calculation = "scf"<br> max_seconds = 8.64000e+04<br> outdir = "./outdir"<br> prefix = "espresso"<br> pseudo_dir = '/home/pseudopot'<br> wf_collect = .TRUE.<br> wfcdir = "./wfcdir"<br>/<br><br>&SYSTEM<br> a = 1.68262e+01<br> c = 3.36859e+01<br> degauss = 1.00000e-02<br> ecutrho = 2.25000e+02<br> ecutwfc = 2.50000e+01<br> ibrav = 4<br> nat = 128<br> ntyp = 2<br> occupations = "smearing"<br> smearing = "gaussian"<br>/<br><br>&ELECTRONS<br> conv_thr = 1.00000e-06<br> electron_maxstep = 200<br> mixing_beta = 7.00000e-01<br> startingpot = "atomic"<br> startingwfc = "atomic+random"<br>/<br><br>K_POINTS {automatic}<br> 8 8 1 0 0 0<br><br>ATOMIC_SPECIES<br>Cd 112.41100 Cd.pbe-n-van.UPF<br>S 32.06600 S.pbe-van_bm.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br>Cd 0.000000 2.428644 0.960104<br>Cd 2.103268 1.214322 4.381568<br>S 0.000000 2.428644 3.537739<br>S 2.103268 1.214322 6.959204<br>Cd 0.000000 2.428644 7.803033<br>Cd 2.103268 1.214322 11.224497<br>S 0.000000 2.428644 10.380668<br>S 2.103268 1.214322 13.802133<br>Cd -2.103270 6.071615 0.960104<br>Cd -0.000002 4.857293 4.381568<br>S -2.103270 6.071615 3.537739<br>S -0.000002 4.857293 6.959204<br>Cd -2.103270 6.071615 7.803033<br>Cd -0.000002 4.857293 11.224497<br>S -2.103270 6.071615 10.380668<br>S -0.000002 4.857293 13.802133<br>Cd -4.206540 9.714585 0.960104<br>Cd -2.103272 8.500263 4.381568<br>S -4.206540 9.714585 3.537739<br>S -2.103272 8.500263 6.959204<br>Cd -4.206540 9.714585 7.803033<br>Cd -2.103272 8.500263 11.224497<br>S -4.206540 9.714585 10.380668<br>S -2.103272 8.500263 13.802133<br>Cd -6.309810 13.357556 0.960104<br>Cd -4.206542 12.143234 4.381568<br>S -6.309810 13.357556 3.537739<br>S -4.206542 12.143234 6.959204<br>Cd -6.309810 13.357556 7.803033<br>Cd -4.206542 12.143234 11.224497<br>S -6.309810 13.357556 10.380668<br>S -4.206542 12.143234 13.802133<br>Cd 4.206540 2.428644 0.960104<br>Cd 6.309808 1.214322 4.381568<br>S 4.206540 2.428644 3.537739<br>S 6.309808 1.214322 6.959204<br>Cd 4.206540 2.428644 7.803033<br>Cd 6.309808 1.214322 11.224497<br>S 4.206540 2.428644 10.380668<br>S 6.309808 1.214322 13.802133<br>Cd 2.103270 6.071615 0.960104<br>Cd 4.206538 4.857293 4.381568<br>S 2.103270 6.071615 3.537739<br>S 4.206538 4.857293 6.959204<br>Cd 2.103270 6.071615 7.803033<br>Cd 4.206538 4.857293 11.224497<br>S 2.103270 6.071615 10.380668<br>S 4.206538 4.857293 13.802133<br>Cd 0.000000 9.714585 0.960104<br>Cd 2.103268 8.500263 4.381568<br>S 0.000000 9.714585 3.537739<br>S 2.103268 8.500263 6.959204<br>Cd 0.000000 9.714585 7.803033<br>Cd 2.103268 8.500263 11.224497<br>S 0.000000 9.714585 10.380668<br>S 2.103268 8.500263 13.802133<br>Cd -2.103270 13.357556 0.960104<br>Cd -0.000002 12.143234 4.381568<br>S -2.103270 13.357556 3.537739<br>S -0.000002 12.143234 6.959204<br>Cd -2.103270 13.357556 7.803033<br>Cd -0.000002 12.143234 11.224497<br>S -2.103270 13.357556 10.380668<br>S -0.000002 12.143234 13.802133<br>Cd 8.413080 2.428644 0.960104<br>Cd 10.516348 1.214322 4.381568<br>S 8.413080 2.428644 3.537739<br>S 10.516348 1.214322 6.959204<br>Cd 8.413080 2.428644 7.803033<br>Cd 10.516348 1.214322 11.224497<br>S 8.413080 2.428644 10.380668<br>S 10.516348 1.214322 13.802133<br>Cd 6.309810 6.071615 0.960104<br>Cd 8.413078 4.857293 4.381568<br>S 6.309810 6.071615 3.537739<br>S 8.413078 4.857293 6.959204<br>Cd 6.309810 6.071615 7.803033<br>Cd 8.413078 4.857293 11.224497<br>S 6.309810 6.071615 10.380668<br>S 8.413078 4.857293 13.802133<br>Cd 4.206540 9.714585 0.960104<br>Cd 6.309808 8.500263 4.381568<br>S 4.206540 9.714585 3.537739<br>S 6.309808 8.500263 6.959204<br>Cd 4.206540 9.714585 7.803033<br>Cd 6.309808 8.500263 11.224497<br>S 4.206540 9.714585 10.380668<br>S 6.309808 8.500263 13.802133<br>Cd 2.103270 13.357556 0.960104<br>Cd 4.206538 12.143234 4.381568<br>S 2.103270 13.357556 3.537739<br>S 4.206538 12.143234 6.959204<br>Cd 2.103270 13.357556 7.803033<br>Cd 4.206538 12.143234 11.224497<br>S 2.103270 13.357556 10.380668<br>S 4.206538 12.143234 13.802133<br>Cd 12.619620 2.428644 0.960104<br>Cd 14.722888 1.214322 4.381568<br>S 12.619620 2.428644 3.537739<br>S 14.722888 1.214322 6.959204<br>Cd 12.619620 2.428644 7.803033<br>Cd 14.722888 1.214322 11.224497<br>S 12.619620 2.428644 10.380668<br>S 14.722888 1.214322 13.802133<br>Cd 10.516350 6.071615 0.960104<br>Cd 12.619618 4.857293 4.381568<br>S 10.516350 6.071615 3.537739<br>S 12.619618 4.857293 6.959204<br>Cd 10.516350 6.071615 7.803033<br>Cd 12.619618 4.857293 11.224497<br>S 10.516350 6.071615 10.380668<br>S 12.619618 4.857293 13.802133<br>Cd 8.413080 9.714585 0.960104<br>Cd 10.516348 8.500263 4.381568<br>S 8.413080 9.714585 3.537739<br>S 10.516348 8.500263 6.959204<br>Cd 8.413080 9.714585 7.803033<br>Cd 10.516348 8.500263 11.224497<br>S 8.413080 9.714585 10.380668<br>S 10.516348 8.500263 13.802133<br>Cd 6.309810 13.357556 0.960104<br>Cd 8.413078 12.143234 4.381568<br>S 6.309810 13.357556 3.537739<br>S 8.413078 12.143234 6.959204<br>Cd 6.309810 13.357556 7.803033<br>Cd 8.413078 12.143234 11.224497<br>S 6.309810 13.357556 10.380668<br>S 8.413078 12.143234 13.802133<br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Dr. Sunil Kumar<div>Ph.D (Chemical Engg. IIT Delhi)</div><div><span style="font-size:12.8px">M.Tech (Chemical Engg. IIT Delhi)</span><br></div><div><span style="font-size:12.8px">B.Tech (Chemical Engg. IET-CSJMU Kanpur)</span></div><div><span style="font-size:12.8px">Scientist-C and Assistant Professor</span></div><div>CSIR-National Metallurgical Laboratory Jamshedpur-831007</div><div><a href="http://www.nmlindia.org/" target="_blank">http://www.nmlindia.org/</a><br></div><div><a href="https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra" target="_blank">https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra</a><br></div><div><br></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Nov 12, 2020 at 11:19 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
Dear Kumar<br>
There is some sort of misunderstanding here. If you remove one (S or <br>
Cd) atom, you create a (S or Cd) vacancy, which is a point defect and <br>
is not generally referred to as "dangling bond", even if its formation <br>
may involve the creation of internal dangling bonds. First of all you <br>
should use a supercell (I would say at least a 2x2x2 64-atom <br>
supercell) to investigate the properties of a vacancy, because in a <br>
1x1x1 simple cubic cell you would have an unphysical 25% concentration <br>
of vacancies. You don't need to have particular care in the simulation <br>
(e.g. use of different pseudopotentials), but try to compare results <br>
obtained by relaxing the fully symmetric system and a less symmetric <br>
system obtained by very small (0.01 A) and randomized displacements of <br>
atoms in the supercell (by hand or by using some tool such as atomsk). <br>
Generally the latter starting configuration ensures the possibility <br>
that the vacancy site relaxes its geometry along less symmetric (and <br>
sometimes more stable) paths.<br>
HTH<br>
Giuseppe<br>
<br>
<br>
Quoting "Dr. SUNIL KUMAR" <<a href="mailto:suniliitd14@gmail.com" target="_blank">suniliitd14@gmail.com</a>>:<br>
<br>
> Thank you for your quick response.<br>
> To create a dangling bond, I need to remove one atom of Cd (or S) form<br>
> periodic CdS system. Is it correct method to create a Dangling bond?<br>
> Dr. Sunil Kumar<br>
> Ph.D (Chemical Engg. IIT Delhi)<br>
> M.Tech (Chemical Engg. IIT Delhi)<br>
> B.Tech (Chemical Engg. IET-CSJMU Kanpur)<br>
> Scientist-C and Assistant Professor<br>
> CSIR-National Metallurgical Laboratory Jamshedpur-831007<br>
> <a href="http://www.nmlindia.org/" rel="noreferrer" target="_blank">http://www.nmlindia.org/</a><br>
> <a href="https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra" rel="noreferrer" target="_blank">https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra</a><br>
><br>
><br>
><br>
> On Thu, Nov 12, 2020 at 10:28 PM Giuseppe Mattioli <<br>
> <a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
><br>
>><br>
>> Dear Kumar<br>
>> In your attached file there is a correct and fully periodic CdS<br>
>> zincblend structure. I don't see any dangling bond.<br>
>><br>
>> >> I have one more question. Is it sufficient to remove one atom Cd (or<br>
>> S)<br>
>> >> form CdS crystal<br>
>><br>
>> To obtain what?<br>
>><br>
>> >> i need to modify/regenerate pseudo-potential file<br>
>> >> to calculate properties related to Dangling bond during DFT simulation?<br>
>><br>
>> No, you don't<br>
>><br>
>> HTH<br>
>> Giuseppe<br>
>><br>
>> Quoting "Dr. SUNIL KUMAR" <<a href="mailto:suniliitd14@gmail.com" target="_blank">suniliitd14@gmail.com</a>>:<br>
>><br>
>> > I have carried out some dft simulations as attached file.<br>
>> > Dr. Sunil Kumar<br>
>> > Ph.D (Chemical Engg. IIT Delhi)<br>
>> > M.Tech (Chemical Engg. IIT Delhi)<br>
>> > B.Tech (Chemical Engg. IET-CSJMU Kanpur)<br>
>> > Scientist-C and Assistant Professor<br>
>> > CSIR-National Metallurgical Laboratory Jamshedpur-831007<br>
>> > <a href="http://www.nmlindia.org/" rel="noreferrer" target="_blank">http://www.nmlindia.org/</a><br>
>> > <a href="https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra" rel="noreferrer" target="_blank">https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra</a><br>
>> ><br>
>> ><br>
>> ><br>
>> > On Thu, Nov 12, 2020 at 10:10 PM Dr. SUNIL KUMAR <<a href="mailto:suniliitd14@gmail.com" target="_blank">suniliitd14@gmail.com</a>><br>
>> > wrote:<br>
>> ><br>
>> >> Thankyou for your explanation regarding Dangling bond.<br>
>> >> I have one more question. Is it sufficient to remove one atom Cd (or S)<br>
>> >> form CdS crystal or also i need to modify/regenerate pseudo-potential<br>
>> file<br>
>> >> to calculate properties related to Dangling bond during DFT simulation?<br>
>> >> thanks<br>
>> >> Dr. Sunil Kumar<br>
>> >> Ph.D (Chemical Engg. IIT Delhi)<br>
>> >> M.Tech (Chemical Engg. IIT Delhi)<br>
>> >> B.Tech (Chemical Engg. IET-CSJMU Kanpur)<br>
>> >> Scientist-C and Assistant Professor<br>
>> >> CSIR-National Metallurgical Laboratory Jamshedpur-831007<br>
>> >> <a href="http://www.nmlindia.org/" rel="noreferrer" target="_blank">http://www.nmlindia.org/</a><br>
>> >> <a href="https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra" rel="noreferrer" target="_blank">https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra</a><br>
>> >><br>
>> >><br>
>> >><br>
>> >> On Thu, Nov 12, 2020 at 8:53 PM Giuseppe Mattioli <<br>
>> >> <a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
>> >><br>
>> >>><br>
>> >>> Dear Tamas and Kumar<br>
>> >>> only to add a few words to the (very pertinent) Tamas' reply:<br>
>> >>> 1) Semiconductor surfaces can undergoes very complex reconstruction<br>
>> >>> patterns (the 7x7 Si(111) reconstruction being likely the most famous<br>
>> >>> case). You will not find complex reconstructions by simply cutting and<br>
>> >>> relaxing the slabs, and it is best to search in experimental<br>
>> >>> literature, in order not to waste time simulating unphysical systems<br>
>> >>> which are never going to converge.<br>
>> >>><br>
>> >>> 2) Dangling bonds can be also created inside crystals (e.g, by atomic<br>
>> >>> vacancies). It is not clear what kind of dangling bond you are<br>
>> >>> referring to.<br>
>> >>><br>
>> >>> 3) There is an additional problem when you want to simulate some<br>
>> >>> process happening on the surface (e.g., adsorptions of molecules).<br>
>> >>> Various strategies can be used, including the saturation of dangling<br>
>> >>> bonds on one side of the slab by "pseudohydrogen atoms" having<br>
>> >>> fractional charge mimicking that of the pristine bond broken by<br>
>> >>> cleavage.<br>
>> >>><br>
>> >>> This said, you should "make an educated guess" [cit. John Malkovich<br>
>> >>> :-)] and ask less general questions which may (or may not) generate<br>
>> >>> more useful answers.<br>
>> >>><br>
>> >>> HTH<br>
>> >>> Giuseppe<br>
>> >>><br>
>> >>> Quoting Tamas Karpati <<a href="mailto:tkarpati@gmail.com" target="_blank">tkarpati@gmail.com</a>>:<br>
>> >>><br>
>> >>> > Dear Dr. Kumar,<br>
>> >>> ><br>
>> >>> > I guess dangling bonds are written about in DFT textbooks of the<br>
>> >>> > physicists' style<br>
>> >>> > (in quantum chemistry, ie. clusters rather than crystals, it is less<br>
>> >>> > of a problem).<br>
>> >>> ><br>
>> >>> > The typical problem is that you cut chemical bonds when cleave the<br>
>> >>> > crystal (to get a slab).<br>
>> >>> > In case of bonds originally dominated by ionic (Coulomb) forces you<br>
>> >>> > may still have a closed<br>
>> >>> > shell system (ie. just paired electrons) after the cleavage. As for<br>
>> >>> > the more covalent<br>
>> >>> > bonds, radicals are generated and such high multiplicity electronic<br>
>> >>> > states (large<br>
>> >>> > magnetizations in terms of QE/PW.x inputs) reorganize to the more<br>
>> >>> > stable closed<br>
>> >>> > shell systems by changing geometry (you need to reoptimize their<br>
>> >>> > geometry) and<br>
>> >>> > simultaneously forming new bonds. This way every few surface atom<br>
>> >>> > pairs get closer<br>
>> >>> > and such bonds form, ie. bonds that were dangling after you made the<br>
>> >>> > cut are now<br>
>> >>> > in covalent bonds again (no dangling anymore).<br>
>> >>> > This you can model by reoptimizing with low (not sure but probably<br>
>> >>> > zero) magnetization.<br>
>> >>> ><br>
>> >>> > CdS has strong bonds carrying both ionic (maybe less) and covalent<br>
>> >>> nature<br>
>> >>> > (more of the latter). Depending on the cleaving plane you applied to<br>
>> >>> > the crystal,<br>
>> >>> > you have a high chance to see new Cd-S bonds form. Less probable is<br>
>> >>> > that you'll<br>
>> >>> > have Cd-Cd bonds or -S-S- bridges but these are also possible if your<br>
>> >>> surface<br>
>> >>> > atoms are situated so.<br>
>> >>> ><br>
>> >>> > Another way of treating such systems is to keep the structure as you<br>
>> >>> have cut<br>
>> >>> > from the crystal and apply a high starting_magnetization in a<br>
>> PW/relax<br>
>> >>> job.<br>
>> >>> ><br>
>> >>> > Be careful, though, as the chemistries you describe by the above two<br>
>> >>> methods<br>
>> >>> > (reorganization vs. high magnetization) are living in two distant<br>
>> >>> Universes.<br>
>> >>> ><br>
>> >>> > I hope this helps,<br>
>> >>> > Tamas<br>
>> >>> ><br>
>> >>> > On Thu, Nov 12, 2020 at 8:13 AM Dr. SUNIL KUMAR<br>
>> >>> > <<a href="mailto:suniliitd14@gmail.com" target="_blank">suniliitd14@gmail.com</a>> wrote:<br>
>> >>> >><br>
>> >>> >> Dear QE developers and Users.<br>
>> >>> >> I am struggling to carry out a DFT simulation of CdS with dangling<br>
>> >>> >> bonds using Quantum Espresso DFT packages. I am unable to<br>
>> >>> >> understand the phenomena of Dangling bond and its implementation in<br>
>> >>> >> QE DFT simulation. I would like to request to you all, kindly<br>
>> >>> >> suggest me some tutorial and sample QE scripts for CdS with<br>
>> >>> >> Dangling bonds. I will be grateful to you.<br>
>> >>> >><br>
>> >>> >> Thanks<br>
>> >>> >> With regards<br>
>> >>> >> SUNIL<br>
>> >>> >> Dr. Sunil Kumar<br>
>> >>> >> Ph.D (Chemical Engg. IIT Delhi)<br>
>> >>> >> M.Tech (Chemical Engg. IIT Delhi)<br>
>> >>> >> B.Tech (Chemical Engg. IET-CSJMU Kanpur)<br>
>> >>> >> Scientist-C and Assistant Professor<br>
>> >>> >> CSIR-National Metallurgical Laboratory Jamshedpur-831007<br>
>> >>> >> <a href="http://www.nmlindia.org/" rel="noreferrer" target="_blank">http://www.nmlindia.org/</a><br>
>> >>> >><br>
>> <a href="https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra" rel="noreferrer" target="_blank">https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra</a><br>
>> >>> >><br>
>> >>> >> _______________________________________________<br>
>> >>> >> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
>> >>> >> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> >>> >> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>> >>> > _______________________________________________<br>
>> >>> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
>> >>> > users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> >>> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>> >>><br>
>> >>><br>
>> >>><br>
>> >>> GIUSEPPE MATTIOLI<br>
>> >>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
>> >>> Via Salaria Km 29,300 - C.P. 10<br>
>> >>> I-00015 - Monterotondo Scalo (RM)<br>
>> >>> Mob (*preferred*) +39 373 7305625<br>
>> >>> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
>> >>> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
>> >>><br>
>> >>> _______________________________________________<br>
>> >>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
>> >>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> >>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>> >>><br>
>> >><br>
>><br>
>><br>
>><br>
>> GIUSEPPE MATTIOLI<br>
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
>> Via Salaria Km 29,300 - C.P. 10<br>
>> I-00015 - Monterotondo Scalo (RM)<br>
>> Mob (*preferred*) +39 373 7305625<br>
>> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
>> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>><br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
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