Activity for Elio
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Elio posted a comment on discussion Elk Users
Dear Lars, Thank you very much for your help and sorry for the delay in responding. I will consider both options and see what happens. Elio Federal University of Rondonia Porto Velho Brazil
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Hello everyone. I am working with a structure with Th and I have realized that there are no "f" orbitals in the corresponding species file. Has anyone changed this file to incorporate the f-orbitals. If yes, is it possible to share? Thanks. Elio
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Dear all, I have successfully compiled ELK on a Linux cluster by loading the following module: **module load intel/2019.4 and using the following make.inc file: MMAKE = make AR=ar SRC_MKL = mkl_stub.f90 SRC_FFT = zfftifc_fftw.f90 cfftifc_fftw.f90 LIB_LIBXC = libxcf90.a libxc.a SRC_LIBXC = libxcf90.f90 libxcifc.f90 SRC_W90S = LIB_W90 = libwannier.a F90 = mpiifort F90_OPTS = -O3 -qopenmp -mkl=parallel -pg -xHost -init=snan,arrays -traceback F90_LIB = -liomp5 -lpthread -lm -ldl SRC_MKL = However, when...
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Dear all, Sorry for the naive question I am about to ask. i just want to check. Is the radial distance outputted in the RHO1D.OUT and ELF1D.OUT files in Angstroms or Bohrs? Thank you in advamce Elio
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Dear J. K. Thank you for the clarification. I will test this for some new systems I have and see how it goes. Regards
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Dear all, I have reproduced the Nesting function of bulk fcc Nb. I have three questions regarding the result produced in the 'NESTING3D.OUT' file. 1) As I gathered, the first three columns are the x, y, and z coordinates of the q-vectors. Are these in crystal coordinates or in terms of 2pi/a, a being the lattice parameter. 2) What are the units of the 4th column. If I am not mstaken, it has to do with the electronic susceptibility. 3) How to interpret the values of N(q). From my humble information,...
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Dear all, Just to let you know, I managed to compile Elk successfully.
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Dear all, I am trying to compile the latest versio of the ELK code with following mak.inc file: MMAKE = make F90 = mpiifort F90_OPTS = -g -O3 -assume byterecl -traceback -qopenmp F77 = mpiifort F77_OPTS =-g -O3 -assume byterecl -traceback -qopenmp LIB_LIBXC = libxcf90.a libxc.a SRC_LIBXC = libxcf90.f90 libxcifc.f90 AR = ar SRC_MKL = mkl_stub.f90 LIB_LPK = lapack.a blas.a LIB_FFT= fftlib.a LIB_W90 = libwannier.a !SRC_FFT= but at the end of the compilation, I am getting the error: /home/users/eamouj78/Softwares/elk-9.2.12/src/gradzf.f90:35:...
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Dear all, I have managed to install the latest version of ELK after some tedious work. However, when I am running a test (the Al file), the outfiles are produced but then the code stops with the error (which i am posting in details): "forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 95, file "Unknown" Image PC Routine Line Source elk 00000000010DBF36 Unknown Unknown Unknown...
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Dear all, I am trying to calculate the band structure and optical properties of carbon quantum dots (CQD). How can i simulate these in ELK? 1-In my understanding, CQD are o dimensional and they are confined in all three directions. The only allowed point is the Gamma point (k=0). Theoretically, one should put vaccum along all three dimensions and the K points sampling should only contain the k-0 point. Is that correct? 2- I saw that ELK can calculate first order optical response. Does this include...
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Dear Andrew and Mikhail, Thanks for your help and sorry for the late reply. @Mikhail, I have actually tried "module avail" at the very beginning before compilation :the newest they have is gcc-5.3.0! They even have not renewed the intel licence so I have to compile with mpif90 rather than mpiifort (which I personally prefer!)@Andrew ,I have downloaded gcc-8.4.0. I will still have to download the OPENMP compatible with it. Thanks once again !
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The problem is the supercomputer where I am running the calculations have the gcc-5.3 version. Is there a workaround? I tried to download gcc-8.4.1 using 'conda install' but it failed. How do I proceed? Any ideas? Regards
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Dear J. K. , I have done that at my first attempt; however , the code stops at the very beginning with the error !$OMP SIMD LASTPRIVATE(f1,f2,f3,f4) 1 Error: OpenMP directives at (1) may not appear in PURE or ELEMENTAL procedures make: *** [splined.o] Error 1 Is there a way to circumvent this?? Regrds
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Hi all, I am trying to compile the newest vesrion of ELK with mpif90. Everything goes smoothly until it reaches the linking stage where a bunch of errors appear that look like : odomp.o: In function __modomp_MOD_freethd': modomp.f90:(.text+0x5): undefined reference toomp_get_level_' modomp.o: In function __modomp_MOD_holdthd': modomp.f90:(.text+0x5d): undefined reference toomp_get_level_' modomp.o: In function __modomp_MOD_omp_init': modomp.f90:(.text+0x17e): undefined reference toomp_set_num_threads_'...
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Dear John, Thanks for your reply. Actually I know how to use task=25 to obtain the effective mass . I haveused it to get the effective mass at the Gamma point. My question was if ELK prints the positions (x,y,z) coordinates of the points in crystal coordinates. 'BANDS.OUT' only has the magntiude of the kpoints . I need the crystal coordinates of a specific point as this is crucial to determine the effective mass (vklem). Regards
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Dear all, I am trying to calculate the effective mass at a point (in the band structure) different from the Gamma point. The file 'BAND.OUT' only prints the magntiude. Is there a way o output the poistions of the points in crystal coordinates? Help would be appreciated. Regards Elio Federal University of Rondonia Brazil. (Sorry i have reposted the question since someone 'anonymous' replied on the 10th of September but I could not see the answer because it was not authorized by the forum. Probably...
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Dear all, I am trying to calculate the effective mass at a point (in the band structure) different from the Gamma point. The file 'BAND.OUT' only prints the magntiude. Is there a way o output the poistions of the points in crystal coordinates? Help would be appreciated. Regards Elio Federal University of Rondonia Brazil.
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Is the new ELK version 6.2.8 available for download or not yet. I cannot find the link to download it. Regards
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Dear Myron, Thanks very much for your reply and for the information . Please keep me updated. Best Elio
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Dear Myron, Sorry for taking too long to reply. I just saw your message. In fact this is weird how a parameter changes the whole band structure and made me really skeptical about results obtained . What if the structure is new and one wants to obtain its properties. I have not actually resolved the PdSe2 problem. I ma getting it metalic as well! Maybe something is wrong with the Se file. It worked fine for PdS2. I am posting the PdS2 input file. Hope it helps. Try playing with the parameters. Sorry...
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Is it possible to print out the crystal coordinates of the points used to build the band structure , that is kx,ky and kz. The BAND.OUT file only prints the "magntiude". Can anyone please reply to this . I need the coordinates to do the effective mass calculations. Thanks
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Dear all, I am trying to calculate the effective mass at a point (in the band structure) different from the Gamma point. The file 'BAND.OUT' only prints the magntiude. Is there a way o output the poistions of the points in crystal coordinates? Help would be appreciated. Regards Elio Federal University of Rondonia Brazil.
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Is it possible to print out the crystal coordinates of the points used to build the band structure , that is kx,ky and kz. The BAND.OUT file only prints the "magntiude". Thanks
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I was able to produce the correct band structure. Thanks :-)
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Dear Michael, The material is a narrow gap semiconductor. I was able to converge by increasing demaxbnd to 10. However , the band strcuture was incorrect! I will try your suggestion and let you know. Many thanks
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There are two anonymous replies awaiting moderation. I cannot see the messages. Maybe someone replied and forgot to log in. Please repost. Thanks
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The scf cycle didn't converge however the produced band structure looks correct :. So my only problem now is the convergence. How can that be solved? Find attached the band structure
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Right got your point about "a". Absolutely right. Yes the values do get out of control. Yes it is a 2 D structure. Any special treatment for this? Thanks once again for your reply.
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Dear Michael, Thanks for your reply. I will use the flags you have suggested. I do know that lattice parameter is in Bohrs and not in agnstroms. My lattice parameter is around 3.51 angstroms (corresponding to around 6.63293 au). I have seen other pulications have a very close value. to this. So what I have actually done is that in 'avec' section I have defined the lattice vectors for a monolayer trigonal symmetry as {1, 0, 0}, {-1/2, 0.866025,0}, {0, 0, c/a==6.3} and then defined the scale as the...
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Dear all, I am trying to reproduce the band structure as well as the DOS of a PdS2 structure already relaxed in Quantum Expresso (QE) for the sake of obtaining the effective mass tensor; however, I am having convergence problems (Not convergung even after 200 iterations) and errors such as : Warning(rhonorm): total charge density incorrect for s.c. loop 1 Calculated : 78.09296802 Required : 78.00000000 Warning(linengy): could not find 3 linearisation energies in s.c. loop 2 I have tried increasing...
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The bands (Results were compared to the non hybrid PBE type)
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The TDOS graph
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Dear Andrew,] Thanks for your reply. The Si system is intended to be just a test to check how the hybrid functionals work. My system is completely different. I have managed to change the input and the 'freezing' phenomenon disappeared. I know that 3x3x3 is a small grid and that a hybrid coefficient must alsio be conversed. However the results look weird. The bands got basically shifted and the TDOS curves, although got altered, still look strange to me. i am attaching them . Do these look sensical....
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Dear all, I am trying to run the Si example using hybrid functionals. However using the same input file as in the examples produces the famous error: "warning(occupy): minimum eigenvalue less than minimum linearisation energy : -2.057302621 -2.000000000 for s.c. lo". I tried changing the inout file until it became : ! Band structure of silicon. The points listed after plot1d below are the ! vertices joined in the band structure. tasks 0 5 ! use Broyden mixing mixtype 3 lmaxo 6 gmaxvr 18.0 rgkmax...
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Dear Michael, one more question, when we change the angle to zero, then obviously , we have to set: momfix 0.0 0.0 1 Does the magnetic field's direction need to be also along this direction, that is do I have to set: bfieldc 0.0 0.0 1 or keep it along the 15 degrees direction? regards
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Dear Michael, Thanks a lot for your reply. I will try to look into a better description. Regards
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Dear all, sorry to keep bothering by this but I am trying to get some help on the magnonic energies. I am trying to obtain the magnonic energy for a certian alloy of the form A1-xBx where 0<x<1. However to do so, I am trying to understand the output given by ELK so I decided to first try it on bcc Fe. I have converged the magnetic system and obtained an eq. lattice parameter of 2.617 angstroms with a grid of 10x10x10. When I started the spin spiral calculations at a certain q point (angle is 15 degrees)...
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Dear all, I am tryi ng to get the magnon dispersion for a bcc Fe system following the Ni example in the examples folder. I calculate E(q=0) and E ( q=0.1,0.1,0) for the same angle (theta=15) and subtracted the TOTENERGY.OUT for both. I got : -1270.57859662 Ha for q=0,0,0 and -1270.53864922 Ha for q=0.1,0.1,0.0. The difference is ~0.0399 Ha which is around 1 eV that is 1000meV! This is not a few eV as the examples state.. 1- Can anyone explain this for me . Is there anything wrong. The input file...
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Dear Michael, Thanks for your reply. In fact I also want to calculate the magnonic energy so I have an interest in learning about the spin spiral method. I am trying first to do it for bcc Fe to understand it following an example in elk folder. I have two questions: 1- why is the bfieldc defined that way. It says that it must be along q but with perpendicular component only. I didnt get that. if the q point is 0.5 0.5 0 (xy plane) shouldnt the bfieldc be defined with a z component only . In the input...
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Dear all, I know that this topic has been treated several times in this forum. I have looked at most of the answers but got confused with the examples. My aim is to get the nearest neighbour Jij exchange parameters for a magnetic alloy say of the form Ax B1-x where 0<x<1. I am only interested in nearest neighbour interactions and such that I only have three parameters JAA, JBB and JAB. I also have interest in calculating the magnonic dispersion across specific directions in the Brillouin zone. From...
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Dear Michael, It is me again. I have been trying to do phonon calculations for odd...
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Dear Michael, Thanks for your reply. Will be checking things based on your advice...
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TOP GUN, yes bu you should redo the scf calculation using task 1 to check the convergence...
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Dear all, I have posted a short while ago about calculation of electron phonon in...
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Dear all, I have been calculating the electron phonon coupling of Nb as an excercise...
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The method was DFPT. I have to say the phonon DOS was quite fine. The problem is...
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Dear all, I am doing some calculations on phonon dispersion of Nb. I wanted to see...
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Dear all, I am calculating the electron phonon coupling (lambda) of some systems...
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Dear Michael, Thanks very much for your reply. My interest is electron phonon coupling...
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Dear all, I am doing phonon calculations and I want my calculations to speed up a...
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Dear all, I have calculated the electron phonon coupling lambda and the superconducting...
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Dear all, I am doing phonon calculations and I want my calculations to speed up a...
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Dear all, i am trying to get the P=0 equilibrium properties of a certain 3 atom system....
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Thanks for your reply and your valuable information. i do not think my system has...
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Dear all, I just want to make sure I am doing the right thing when it comes to relaxing...
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Dear All, i am trying to obtain the bands for a structure that has 3 atoms per unit...
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Dear all, Whta is the meaning of vplt1 and vplt2 in the eos input. I know that the...
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Hello everyone, I am optimizing a structure of 3 atoms per unit cell using latvopt=1;...
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Dear Michael, Thanks for your help. I am using option 1 for latvopt. My intention...
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Hello everyone, I am getting confused about the optimization process and i have a...
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Dear Michael, Thank you for the information Regards
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Dear all, I have three separate questions: 1- Is there a way to print all the dynamical...
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Dear Elk users, I have posted a while ago a problem regarding the optimization of...
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Hello Everyone, I am trying to optimize the black phoshphorus structure made of 8...
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Thanks John. Will try this. Regards
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Hello all, I have asked this question before but I got no response. I am interested...
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Hello all, I am doing some new calculations on bulk black phosphorus (which has 8...
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Hi everyone, I am sorry to bombard you with all those questions about optimization...
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Dear all, I am trying to relax a structure before starting the bands and DOS calculations....
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Dear all, I am trying to relax a structure before starting the bands and DOS calculations....
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Dear Romaka, Thanks for pointing out this to me. It might be better to use the spacegroup...
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Dear all, I am trying to optimize the structure of monolayer MoS2 using Elk; however...
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Dear Kay, Thanks for pointing this out. In fact my aim is to calculate the electron...
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Dear all, I was very happy to know that the parallel version of DFPT was implemented...
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Thanks Kay. Of course. I completely forgot about task 230 which writes the dynamical...
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Got it. Thanks you. will definitely give it a try. I am happy that the new version...
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Dear Marc, Sorry for the late reply as I was on holidays. Thank you very much for...
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Dear all I am trying to perform some phonon calculations on a graphene system. (1)...
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Dear all, I have a question which might be naive and could have been properly answered...
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Dear all, I have a question which might be naive and could have been properly answered...
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Dear Kay, Thanks for your help and support as always. I have already sent you an...
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Dear All, I have been trying to reproduce the electron phonon coupling of Al. I took...
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Discard my question about the DYN_; they are actually the Irreducible representations....
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Dear all, I have a question about the dynamical matrices that Elk calculates for...
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Dear John, Thank you for your response and your efforts. I will be testing the calculations...
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Hello Michalis, I have been having some problems as well to reproduce the results...
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Dear Marc, Thanks for your great suggestion. just to confirm: for swidth u are talking...
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Dear Marc, Thanks for your great suggestion. just to confirm: for swidth u are talking...
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Dear Marc, Thanks very much for your help and the efforts you are doing to clarify...
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Dear Marc, Thanks very much for your help and the efforts you are doing to clarify...
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Dear supermarche, Thanks for your e-mail and sorry for the late reply as I was travelling...
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Dear Anton. First of all I want to thank you for your help and I apologize for asking...
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Dear Anton, Thanks for your reply. I will be doing that. I have a few questions about...
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Dear Anton, thanks very much for your reply. In fact, I have been running the phonon...
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Hello to all, I have two simple questions and I hope they get answered. I am a new...
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Dear All, I really need some help on the parallelization of the Elk code for phonon...
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Hello to everyone, Firstly I want to congratulate the developers for such a code...
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