[Wien] mBJ error
Dear all I install the latest version of WIEN2k (13.1) I followed all the steps (MBJ) mentioned in userguide.. I chose the GaAs structure as an example but in the last step I have the following error: GaAs$ run_lapw -i 80 hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F (unit = 11, file = 'GaAs.r2v') Fortran runtime error: Constant string in input format (1X," ",I10) ^ > stop error ___ 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] Fwd: Installation on ubuntu
Make sure you have csh (and/or tcsh) installed. Am 06.12.2013 19:34, schrieb Telem Unsal: hi, I am a new user, and trying to insall wien2k on ubuntu 12.04 32 bit. I have downloaded wien2k_13.tar and executed tar -xvf WIEN2k_13.tar gunzip *.gz chmod +x ./expand_lapw these commands successfuly. but I had an error whiler executing ./expand_lapw command. ı am gettin an error like this: bad /interpreter/: No such file or directory. how can ı fix it? thanks telem -- R. As. Telem Şimşek Phys. Eng. Dept., SNTG Lab., Hacettepe Unv., Beytepe/ANKARA Phone: +903122976147 -- R. As. Telem Şimşek Phys. Eng. Dept., SNTG Lab., Hacettepe Unv., Beytepe/ANKARA Phone: +903122976147 ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] Fwd: Installation on ubuntu
hi, I am a new user, and trying to insall wien2k on ubuntu 12.04 32 bit. I have downloaded wien2k_13.tar and executed tar -xvf WIEN2k_13.tar gunzip *.gz chmod +x ./expand_lapw these commands successfuly. but I had an error whiler executing ./expand_lapw command. ı am gettin an error like this: bad *interpreter*: No such file or directory. how can ı fix it? thanks telem -- R. As. Telem Şimşek Phys. Eng. Dept., SNTG Lab., Hacettepe Unv., Beytepe/ANKARA Phone: +903122976147 -- R. As. Telem Şimşek Phys. Eng. Dept., SNTG Lab., Hacettepe Unv., Beytepe/ANKARA Phone: +903122976147 ___ 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 in mBJ
Make sure you use run_lapw with the '_' underscore, or else it will take run command, which is the same thing as run_lapw, with the non-existent option 'lapw'. Or, just use run (runsp) for spin polarized and never use '_lapw' again. On Fri, Dec 6, 2013 at 8:29 AM, berber mo wrote: > > > > *hello dear users..i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64i have a > problem, with mBJ and i follow the instructions in userguide.* > > *i try with GaAs structure :* > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > *berber@berber:~/WIEN2k/GaAs$ init_mbj_lapwprepared GaAs.inm_vresp and > changed to R2V in GaAs.in0Now do: run_lapw -i 1 -NI# to prepare the > r2v and vresp filessave_lapw -d pbe # save the pbe > runinit_mbj_lapw # rerun the init script to finish > mbj-initializationberber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1hup: > Command not found.ERROR: option lapw does not exist !STOP LAPW0 ENDSTOP > LAPW1 ENDSTOP LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP MIXER ENDec cc > and fc_conv 1 1 1> stopberber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NIhup: > Command not found.STOP LAPW0 ENDSTOP LAPW1 ENDSTOP LAPW2 ENDSTOP CORE > ENDSTOP MIXER ENDSTOP MIXER ENDec cc and fc_conv 1 1 1> > stopberber@berber:~/WIEN2k/GaAs$ save_lapw -d pbeNew version of save_lapw > selectedStarting save: GaAs.struct -> pbe/GaAs.struct GaAs.clmsum -> > pbe/GaAs.clmsum GaAs.clmup -> pbe/GaAs.clmup GaAs.clmdn -> > pbe/GaAs.clmdn GaAs.dmatup -> pbe/GaAs.dmatup GaAs.dmatdn -> > pbe/GaAs.dmatdn GaAs.dmatud -> pbe/GaAs.dmatud GaAs.eeceup -> > pbe/GaAs.eeceup GaAs.eecedn -> pbe/GaAs.eecedn GaAs.vorbup -> > pbe/GaAs.vorbup GaAs.vorbdn -> pbe/GaAs.vorbdn GaAs.vrespsum -> > pbe/GaAs.vrespsum GaAs.vrespup -> pbe/GaAs.vrespup GaAs.vrespdn -> > pbe/GaAs.vrespdn GaAs.kgen -> pbe/GaAs.kgen GaAs.kgen_fbz -> > pbe/GaAs.kgen_fbz GaAs.kgen_ibz -> pbe/GaAs.kgen_ibz GaAs.klist -> > pbe/GaAs.klist GaAs.ksym -> pbe/GaAs.ksym GaAs.klist_fbz -> > pbe/GaAs.klist_fbz GaAs.klist_ibz -> pbe/GaAs.klist_ibz GaAs.klist_rfbz > -> pbe/GaAs.klist_rfbz GaAs.outputkgenhf -> pbe/GaAs.outputkgenhf > GaAs.scf -> pbe/GaAs.scf GaAs.scf2 -> pbe/GaAs.scf2 GaAs.scf2up -> > pbe/GaAs.scf2up GaAs.scf2dn -> pbe/GaAs.scf2dn GaAs.in0 -> > pbe/GaAs.in0 GaAs.in0abp -> pbe/GaAs.in0abp GaAs.in0_st -> > pbe/GaAs.in0_st GaAs.in0_std -> pbe/GaAs.in0berber@berber:~/WIEN2k/GaAs$ > init_mbj_lapwprepared GaAs.inm_vresp and changed to R2V in GaAs.in0Now > do: run_lapw -i 1 -NI# to prepare the r2v and vresp filessave_lapw > -d pbe # save the pbe runinit_mbj_lapw # rerun the init > script to finish mbj-initializationberber@berber:~/WIEN2k/GaAs$ run lapw > -NI -i 1hup: Command not found.ERROR: option lapw does not exist !STOP > LAPW0 ENDSTOP LAPW1 ENDSTOP LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP > MIXER ENDec cc and fc_conv 1 1 1> stopberber@berber:~/WIEN2k/GaAs$ > run_lapw -i 1 -NIhup: Command not found.STOP LAPW0 ENDSTOP LAPW1 ENDSTOP > LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP MIXER ENDec cc and fc_conv 1 1 > 1> stopberber@berber:~/WIEN2k/GaAs$ save_lapw -d pbeNew version of > save_lapw selectedStarting save: GaAs.struct -> pbe/GaAs.struct > GaAs.clmsum -> pbe/GaAs.clmsum GaAs.clmup -> pbe/GaAs.clmup GaAs.clmdn > -> pbe/GaAs.clmdn GaAs.dmatup -> pbe/GaAs.dmatup GaAs.dmatdn -> > pbe/GaAs.dmatdn GaAs.dmatud -> pbe/GaAs.dmatud GaAs.eeceup -> > pbe/GaAs.eeceup GaAs.eecedn -> pbe/GaAs.eecedn GaAs.vorbup -> > pbe/GaAs.vorbup GaAs.vorbdn -> pbe/GaAs.vorbdn GaAs.vrespsum -> > pbe/GaAs.vrespsum GaAs.vrespup -> pbe/GaAs.vrespup GaAs.vrespdn -> > pbe/GaAs.vrespdn GaAs.kgen -> pbe/GaAs.kgen GaAs.kgen_fbz -> > pbe/GaAs.kgen_fbz GaAs.kgen_ibz -> pbe/GaAs.kgen_ibz GaAs.klist -> > pbe/GaAs.klist GaAs.ksym -> pbe/GaAs.ksym GaAs.klist_fbz -> > pbe/GaAs.klist_fbz GaAs.klist_ibz -> pbe/GaAs.klist_ibz GaAs.klist_rfbz > -> pbe/GaAs.klist_rfbz GaAs.outputkgenhf -> pbe/GaAs.outputkgenhf > GaAs.scf -> pbe/GaAs.scf GaAs.scf2 -> pbe/GaAs.scf2 GaAs.scf2up -> > pbe/GaAs.scf2up GaAs.scf2dn -> pbe/GaAs.scf2dn GaAs.in0 -> > pbe/GaAs.in0 GaAs.in0abp -> pbe/GaAs.in0abp GaAs.in0_st -> > pbe/GaAs.in0_st GaAs.in0_std -> pbe/GaAs.in0_std GaAs.in0_tmp -> > pbe/GaAs.in0_tmp GaAs.in1c -> pbe/GaAs.in1c GaAs.in1_st -> > pbe/GaAs.in1_st GaAs.in2c -> pbe/GaAs.in2c GaAs.in2_ls -> > pbe/GaAs.in2_ls GaAs.in2_st -> pbe/GaAs.in2_st GaAs.in2_sy -> > pbe/GaAs.in2_sy GaAs.inc -> pbe/GaAs.inc GaAs.inc_st -> > pbe/GaAs.inc_st GaAs.inm -> pbe/GaAs.inm GaAs.inm_restart_st -> > pbe/GaAs.inm_r
[Wien] error in mBJ
hello dear users.. i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64 i have a problem, with mBJ and i follow the instructions in userguide. i try with GaAs structure : berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.inm_vresp and changed to R2V in GaAs.in0 Now do: run_lapw -i 1 -NI # to prepare the r2v and vresp files save_lapw -d pbe # save the pbe run init_mbj_lapw # rerun the init script to finish mbj-initialization berber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1 hup: Command not found. ERROR: option lapw does not exist ! STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 > stop berber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NI hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 > stop berber@berber:~/WIEN2k/GaAs$ save_lapw -d pbe New version of save_lapw selected Starting save: GaAs.struct -> pbe/GaAs.struct GaAs.clmsum -> pbe/GaAs.clmsum GaAs.clmup -> pbe/GaAs.clmup GaAs.clmdn -> pbe/GaAs.clmdn GaAs.dmatup -> pbe/GaAs.dmatup GaAs.dmatdn -> pbe/GaAs.dmatdn GaAs.dmatud -> pbe/GaAs.dmatud GaAs.eeceup -> pbe/GaAs.eeceup GaAs.eecedn -> pbe/GaAs.eecedn GaAs.vorbup -> pbe/GaAs.vorbup GaAs.vorbdn -> pbe/GaAs.vorbdn GaAs.vrespsum -> pbe/GaAs.vrespsum GaAs.vrespup -> pbe/GaAs.vrespup GaAs.vrespdn -> pbe/GaAs.vrespdn GaAs.kgen -> pbe/GaAs.kgen GaAs.kgen_fbz -> pbe/GaAs.kgen_fbz GaAs.kgen_ibz -> pbe/GaAs.kgen_ibz GaAs.klist -> pbe/GaAs.klist GaAs.ksym -> pbe/GaAs.ksym GaAs.klist_fbz -> pbe/GaAs.klist_fbz GaAs.klist_ibz -> pbe/GaAs.klist_ibz GaAs.klist_rfbz -> pbe/GaAs.klist_rfbz GaAs.outputkgenhf -> pbe/GaAs.outputkgenhf GaAs.scf -> pbe/GaAs.scf GaAs.scf2 -> pbe/GaAs.scf2 GaAs.scf2up -> pbe/GaAs.scf2up GaAs.scf2dn -> pbe/GaAs.scf2dn GaAs.in0 -> pbe/GaAs.in0 GaAs.in0abp -> pbe/GaAs.in0abp GaAs.in0_st -> pbe/GaAs.in0_st GaAs.in0_std -> pbe/GaAs.in0berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.inm_vresp and changed to R2V in GaAs.in0 Now do: run_lapw -i 1 -NI # to prepare the r2v and vresp files save_lapw -d pbe # save the pbe run init_mbj_lapw # rerun the init script to finish mbj-initialization berber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1 hup: Command not found. ERROR: option lapw does not exist ! STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 > stop berber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NI hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 > stop berber@berber:~/WIEN2k/GaAs$ save_lapw -d pbe New version of save_lapw selected Starting save: GaAs.struct -> pbe/GaAs.struct GaAs.clmsum -> pbe/GaAs.clmsum GaAs.clmup -> pbe/GaAs.clmup GaAs.clmdn -> pbe/GaAs.clmdn GaAs.dmatup -> pbe/GaAs.dmatup GaAs.dmatdn -> pbe/GaAs.dmatdn GaAs.dmatud -> pbe/GaAs.dmatud GaAs.eeceup -> pbe/GaAs.eeceup GaAs.eecedn -> pbe/GaAs.eecedn GaAs.vorbup -> pbe/GaAs.vorbup GaAs.vorbdn -> pbe/GaAs.vorbdn GaAs.vrespsum -> pbe/GaAs.vrespsum GaAs.vrespup -> pbe/GaAs.vrespup GaAs.vrespdn -> pbe/GaAs.vrespdn GaAs.kgen -> pbe/GaAs.kgen GaAs.kgen_fbz -> pbe/GaAs.kgen_fbz GaAs.kgen_ibz -> pbe/GaAs.kgen_ibz GaAs.klist -> pbe/GaAs.klist GaAs.ksym -> pbe/GaAs.ksym GaAs.klist_fbz -> pbe/GaAs.klist_fbz GaAs.klist_ibz -> pbe/GaAs.klist_ibz GaAs.klist_rfbz -> pbe/GaAs.klist_rfbz GaAs.outputkgenhf -> pbe/GaAs.outputkgenhf GaAs.scf -> pbe/GaAs.scf GaAs.scf2 -> pbe/GaAs.scf2 GaAs.scf2up -> pbe/GaAs.scf2up GaAs.scf2dn -> pbe/GaAs.scf2dn GaAs.in0 -> pbe/GaAs.in0 GaAs.in0abp -> pbe/GaAs.in0abp GaAs.in0_st -> pbe/GaAs.in0_st GaAs.in0_std -> pbe/GaAs.in0_std GaAs.in0_tmp -> pbe/GaAs.in0_tmp GaAs.in1c -> pbe/GaAs.in1c GaAs.in1_st -> pbe/GaAs.in1_st GaAs.in2c -> pbe/GaAs.in2c GaAs.in2_ls -> pbe/GaAs.in2_ls GaAs.in2_st -> pbe/GaAs.in2_st GaAs.in2_sy -> pbe/GaAs.in2_sy GaAs.inc -> pbe/GaAs.inc GaAs.inc_st -> pbe/GaAs.inc_st GaAs.inm -> pbe/GaAs.inm GaAs.inm_restart_st -> pbe/GaAs.inm_restart_st GaAs.inm_st -> pbe/GaAs.inm_st GaAs.inm_vresp -> pbe/GaAs.inm_vresp GaAs.inq -> pbe/GaAs.inq GaAs.inq_st -> pbe/GaAs.inq_st GaAs.inso -> pbe/GaAs.inso GaAs.inst -> pbe/GaAs.inst GaAs.nmat_only -> pbe/GaAs.nmat_only GaAs.vsp -> pbe/GaAs.vsp GaAs.vspup -> pbe/GaAs.vspup GaAs.vspdn -> pbe/GaAs.vspdn GaAs.r2v -> pbe/GaAs.r2v GaAs.r2vdn -> pbe/GaAs.r2vdn broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf, struct and input files saved under pbe/GaAs berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.in0_grr and changed to 28 in GaAs.in0 Now do the mBJ calculation: run_lapw -i 80 ... berber@berber:~/WIEN2k/GaA
[Wien] berryphase
Dear Prof. Rubel and Sheikh, > Are there total or partial forces? What are the values? Oops! It was partial force that was large: :FOR002: 2.ATOM 6.892 0.000 0.000 6.892 partial forces Then, I performed one more iteration by adding -fc flag to my run to sum the Hellmann-Feynman, core, and valance forces, run_lapw -fc 1. Here, I would confirm that lambda1 is indeed in its relaxed position since the total forces are very small, as Sheikh also indicated: :FOR002: 2.ATOM 0.160246 0.00 0.00 -0.160246 total forces So, most of the ambiguities are now made clear by your valuable comments. > We do not want Wien2k to realize its higher symmetry. Therefore, the initialization is done for low-symmetry lambda1 case only. Both structures should have identical symmetry operations in order to ensure consistency and comparability of the results. Most of our ambiguities originated from lambda0 structure, since it was not cubic. We suspected that the tetragonal lambda1 is created by moving up the atoms of the tetragonal lambda0. This was why when we got nonzero forces, we carelessly thought that the system was under stress. I suggest to change lambda0 structure to a cubic one in the next release of the BerryPi code. In this cases users will more easily realize that a phase transition is occurred from lambda0 to lambda1. This will be also more compatible with the BerryPi paper. For sure, we used the cubic structure, and the result is not changed too much. > Also you can try to understand more about modern theory of polarization from here http://www.physics.rutgers.edu/~dhv/pubs/local_preprint/dv_fchap.pdf Sheikh, I was reading PRB47, 1651 and PRL101, 037210 of David Vanderbilt and his coauthors. Thank you Sheikh, your informed manuscript of David and coworkers will certainly help me. > This part I am not sure, especially for GaN. The thinking should start with analysis of measurable quantities/effects, which you would like to model. We are thinking about it. Based on the definition of PS, "the change in polarization that occurs when the crystal undergoes a phase change from the centrosymmetric structure to a structure without an inversion symmetry (Ps=Pnc-Pc)" as given in the BerryPi paper, we are not sure whether we can use the following trick to create the noncentrosymmetic structure from a centrosymmetric structure. The trick is that we apply spin-orbit coupling on the centrosymmetic structure by initso_lapw. In this case initso_lapw will create a new structure with no inversion symmetry. Maybe we can use this structure as our noncentrosymmetric structure. What do you think about this trick? > You can make a transition by choosing an intermediate structure (say lambda05). I am not aware of unique way to define the intermediate state: we know for sure only lambda0 and lambda1. But you can imagine lambda1 as a distorted case of lambda0. For lambda05 you need half of the distortions. Of course, NO optimization of atomic positions should be performed for lambda05. Otherwise you will end up with lambda1 again. Do you think that the intermediate is necessary? By transition I meant transition between lambda0 as the centrosymmetric phase and lambda1 as the noncentrosymmetic phase. Thank you for your cooperation, Best regards, SH. Rahimi___ 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] RKMAX reduced due to NMATMAX
grep for :RKM in case.scf On Fri, 6 Dec 2013, Parker, David S. wrote: Dear all: I am running a large calculation and got the above error message in case.scf, which I presume is due to a limit in param.inc on the size of the matrix to be diagonalized in lapw1. Does anyone know where I can find the actual RKmax lapw1 used (not the value specified in case.in1)? Thanks in advance, David Parker ___ 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] RKMAX reduced due to NMATMAX
Dear all: I am running a large calculation and got the above error message in case.scf, which I presume is due to a limit in param.inc on the size of the matrix to be diagonalized in lapw1. Does anyone know where I can find the actual RKmax lapw1 used (not the value specified in case.in1)? Thanks in advance, David Parker ___ 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] c-Si optics sum rule too low
Dear WIEN2k mailing list, I've been trying to compute the effective number of valence electrons of crystalline silicon from the optical sum rule and I'm getting value of 7.4 (as calculated by the joint program) instead of the expected value around 8 (4 valence electrons per atom). I already have well converged case with 1 k-point, Rmt*Kmax = 9 and I've also properly increased the EMAX in case.in1, case.inop and case.injoint that any further increase have no effect on the sum rule. I'm using the mBJ exchange potential, however even with GGA or LDA the result doesn't change much. Any ideas what further steps might be needed to get the expected value? BTW is there an easy way to also compute the dielectric function of core electron transitions and hence see if at least the total sum rule checks out? Best regards Pavel Ondračka ___ 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
