Re: [Wien] Can we eliminate the correlation-exchange effect
Hello again I am wainting for an answer to my question Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier
Dear Mr. Elias Assmann I confirmed with your suggested interactive test that my version of c - shell does not support -s. As you recommended, I've now upgraded to tcsh and successfully run x wannier90 -so for GaAs. Problem fixed. Thank you very much for your help! best regards, Dara Goldar 2016-12-04 17:21 GMT+01:00 Elias Assmann : > On 12/04/2016 03:01 PM, Dara Goldar wrote: > > With the following command, I get some information on the version of > > c-shell I am running: > > > > dpkg -l csh > > > > > > ||/ Name Version Description > > +++---== > == > > ii csh 20110502-2ubuntu Shell with C-like syntax > > Run ‘csh --version’. Mine says ‘tcsh 6.19.00’; it should be ‘tcsh’, > otherwise I would recommend installing tcsh instead of csh. > > > I am not familiar with c shell, but will try to test whether -s works on > > my version or not. > > It is easy to test interactively, e.g. > > $ echo 1 > test > $ csh > % if (-s test) echo yes > yes > > > > Is your suggestion that I make the following change in x_lapw which you > > suggested and then recompile x_lapw? > > > > /I later changed ‘! -s $file’ to ‘! ( -e $file.amnup && ! -z $file.amnup > > )’ because older csh versions do not have the ‘-s’ test. (Maybe it is a > > ‘tcsh’ vs. ‘csh’ issue.)/ > > You could do that, but if this is indeed the problem, I would upgrade to > tcsh if possible. > > Note the typo above: I meant replace > > -s FILE > > with the equivalent > > ( -e FILE && ! -z FILE ) > > > Elias > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier
On 12/04/2016 03:01 PM, Dara Goldar wrote: > With the following command, I get some information on the version of > c-shell I am running: > > dpkg -l csh > > > ||/ Name Version Description > +++--- > ii csh 20110502-2ubuntu Shell with C-like syntax Run ‘csh --version’. Mine says ‘tcsh 6.19.00’; it should be ‘tcsh’, otherwise I would recommend installing tcsh instead of csh. > I am not familiar with c shell, but will try to test whether -s works on > my version or not. It is easy to test interactively, e.g. $ echo 1 > test $ csh % if (-s test) echo yes yes > Is your suggestion that I make the following change in x_lapw which you > suggested and then recompile x_lapw? > > /I later changed ‘! -s $file’ to ‘! ( -e $file.amnup && ! -z $file.amnup > )’ because older csh versions do not have the ‘-s’ test. (Maybe it is a > ‘tcsh’ vs. ‘csh’ issue.)/ You could do that, but if this is indeed the problem, I would upgrade to tcsh if possible. Note the typo above: I meant replace -s FILE with the equivalent ( -e FILE && ! -z FILE ) Elias signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier
Dear Mr. Elias Assmann Thank you for your quick reply. I gave you incorrect information on the operative system I am running, it is not linux but Ubuntu. Sorry about that. With the following command, I get some information on the version of c-shell I am running: dpkg -l csh ||/ Name Version Description +++--- ii csh 20110502-2ubuntu Shell with C-like syntax I'm not sure how helpful this is for you though. I am not familiar with c shell, but will try to test whether -s works on my version or not. Is your suggestion that I make the following change in x_lapw which you suggested and then recompile x_lapw? *I later changed ‘! -s $file’ to ‘! ( -e $file.amnup && ! -z $file.amnup )’ because older csh versions do not have the ‘-s’ test. (Maybe it is a ‘tcsh’ vs. ‘csh’ issue.)* best regards, Dara 2016-12-04 13:25 GMT+01:00 Elias Assmann : > Dear Dara Golda, > > On 12/04/2016 12:29 PM, Dara Goldar wrote: > > I am trying to run wien2wannier on a spin-orbit GaAs - case, but > > experiencing problems when running *x wannier90 - so*. > > > > … > > (x) w2waddsp: neither mmn nor amn files present -- nothing to do -> > exit > > > I have however confirmed that the files case.amnup and case.amndn etc > > are present in the folder. Furthermore, no files in the WANN-files > > contain any information on errors! > > In Wien2k 14.2, the ‘w2waddsp’ section of x_lapw reads > > case w2waddsp: > true >$def > … > if (! -s $file.amnup && ! -s $file.mmnup) then > error "w2waddsp: neither mmn nor amn files present -- nothing to do" > endif > … > > I later changed ‘! -s $file’ to ‘! ( -e $file.amnup && ! -z $file.amnup > )’ because older csh versions do not have the ‘-s’ test. (Maybe it is a > ‘tcsh’ vs. ‘csh’ issue.) > > Does your csh support ‘-s’ (you can test that interactively)? What does > ‘csh --version’ say? > > Elias > > -- > Elias Assmann > > Wien2Wannier: maximally localized Wannier functions > from linearized augmented plane waves > > http://wien2wannier.github.io/ > https://github.com/wien2wannier/wien2wannier/ > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier
Dear Dara Golda, On 12/04/2016 12:29 PM, Dara Goldar wrote: > I am trying to run wien2wannier on a spin-orbit GaAs - case, but > experiencing problems when running *x wannier90 - so*. > > … (x) w2waddsp: neither mmn nor amn files present -- nothing to do -> exit > I have however confirmed that the files case.amnup and case.amndn etc > are present in the folder. Furthermore, no files in the WANN-files > contain any information on errors! In Wien2k 14.2, the ‘w2waddsp’ section of x_lapw reads case w2waddsp: true >$def … if (! -s $file.amnup && ! -s $file.mmnup) then error "w2waddsp: neither mmn nor amn files present -- nothing to do" endif … I later changed ‘! -s $file’ to ‘! ( -e $file.amnup && ! -z $file.amnup )’ because older csh versions do not have the ‘-s’ test. (Maybe it is a ‘tcsh’ vs. ‘csh’ issue.) Does your csh support ‘-s’ (you can test that interactively)? What does ‘csh --version’ say? Elias -- Elias Assmann Wien2Wannier: maximally localized Wannier functions from linearized augmented plane waves http://wien2wannier.github.io/ https://github.com/wien2wannier/wien2wannier/ signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier
Dear win2k-team, I am trying to run wien2wannier on a spin-orbit GaAs - case, but experiencing problems when running *x wannier90 - so*. *Some information that may be helpful:*- I am running wien2k version 14.2 on a machine of type model: HP EliteBook 8470 architecture: x86_64, intel i7 processor operating system: Linux Fortran compiler: ifort folder math libraries: mkl (composer xe 2013.4.183) I am trying to run wien2wannier on a spin-orbit GaAs - case. Initialization details: k-mesh: 600 rkmax: 7 VXC potential I first run a spin-polarized wien-calculation, then add spin-orbit coupling and finally one where I force magnetization to zero - as recommended by the wien2wannier-manual: *runsp_lapw -ec 0.0001 -NI* *runsp_lapw -so -ec 0.0001 -NI* *runsp_c_lapw -so -ec 0.0001 -NI* Having obtained the necessary input-data for bands (case.spaghettidn_ene and case.spaghettiup_ene), I proceed with wien2wannier following Mr. Elias Assmann's guide ( https://github.com/wien2wannier/wien2wannier/wiki/wien2wannier-with-SOC): prepare_w2wdir WANN init_w2w -up (kmesh: 8 8 8; Nmin Nmax= 21 28; Ga:s,p projections added twice) x lapw1 -up; x lapw1 -dn; x lapwso -up; x w2w -so -up; x w2w so -dn All of the above works without any suspicious output. When running wannier99.x however, the program stops working. x wannier90 -so output: >>> (x) w2waddsp: neither mmn nor amn files present -- nothing to do -> exit USAGE:/home/juri/Desktop/Dara_stuff/Wien2k/WIEN2k/x PROGRAMNAME [flags] PURPOSE:runs WIEN executables: afminput,aim,arrows,broadening,cif2struct, clmaddsub,clmcopy,clminter,convham,conv2prim,dftd3,dipan,dmftproj, dstart,eosfit,eosfit6,filtvec,findbands,fleur2wien,hex2rhomb,hf, initxspec,irrep,joint,joinvec,kgen,kram,lapw0,lapw1,lapw2, lapw3,lapw5,lapw7,lapwdm,lapwso,lcore,lorentz,lstart,mini,mixer,nn, optimize,orb,pairhess,plane,rhomb_in5,sgroup,shifteig,spaghetti, struct2cif,struct2poscar,struct_afm_check,sumpara,supercell,symmetry, symmetso,telnes3,tetra,txspec,wannier90,w2w,w2waddsp,wplot,xspec FLAGS: -f FILEHEAD ->FILEHEAD for path of struct & input-files -t/-T ->suppress output of running time -h/-H ->help -d->create only the def-file -up ->runs up-spin -dn ->runs dn-spin -du ->runs up/dn-crossterm -sc ->runs semicore calculation -c->complex calculation (no inversion symmetry present) -p->run lapw0/1/2/hf/so/dm/optic in parallel (needs .machines or .processes file) -scratch dir/ ->defines (and makes) ./ variable -grr ->lapw0 for mBJ or hf (using WANN.in0_grr) -eece ->for hybrid-functionals (lapw0,lapw2,mixer,orb,sumpara) -band ->for lapw1/2/hf bandstructures: uses *klist_band -orb ->runs lapw1 with LDA+U/OP or B-ext correction, mixer with dmat -it ->runs lapw1 with iterative diagonalization -noHinv ->runs lapw1 with iterative diag. without Hinv -noHinv0 ->runs lapw1 with iterative diag. writing new Hinv -nohns ->runs lapw1 without HNS -nmat_only->runs lapw1 and yields only the matrixsize -nmr ->runs lapw1 in NMR mode -in1orig ->runs lapw2 but does not modify case.in1 -emin X ->runs lapw2 with EMIN=X (in WANN.in2c) -all X Y ->runs lapw2 with ALL and E-window X-Y (in WANN.in2c) -qtl ->runs lapw2 and calculates QTL -alm ->runs lapw2 and calculates ALM,BLM -almd -> runs lapw2 and calculates ALM,BLM in lapw2 for DMFT (Aichhorn) -qdmft -> runs lapw2 and calculates charges including DMFT (Aichhorn) -help_files -> runs lapw2 and creates case.helpXX files -vresp->runs lapw2 and creates case.vrespval (for TAU/meta-GGA) -fermi->runs lapw2 with FERMI switch -efg ->runs lapw2 with EFG switch -so ->runs lapw2/optic/spaghetti with def-file for spin-orbit calc. -hf -> runs lapw2 with Hartree-Fock/hybrid vectors -diaghf -> calculates only the diagonal elements of HF Hamiltonian -nonself ->calculates hf with Ex only (no eigenvalues/vectors) -fbz ->runs kgen and generates a full mesh in the BZ -fft ->runs dstart only up to case.in0_std creation -super->runs dstart and creates new_super.clmsum (and not WANN.clmsum) -lcore->runs dstart with WANN.rsplcore (produces WANN.clmsc) -sel ->use reduced vector file in lapw7 -settol 0.000x -> run sgroup with different tolerance -sigma->run lstart with case.inst_sigma (autogenerated) for diff.dens. -rxes-> run tetra using case.rxes weight file for RXES-spectroscopy. -rxesw E1 E2-> run tetra and create case.rxes file for RXES for energies E1-E2 -enefile-> spaghetti+tetra with case.energy instead case.qtl (only tot-DOS) -delta->run arrows program with difference between two structures -copy ->runs pairhess and copies .minpair to .minrestart and .minhess -telnes -> run qtl after generating case.inq based on case.innes -txt ->runs cif2s
