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 <berbermoha...@yahoo.fr> 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_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.r2vdnbroyden files deleted, clm*, > dmat*, vorb*, vresp*, eece*, scf, struct and input files saved under > pbe/GaAsberber@berber:~/WIEN2k/GaAs$ init_mbj_lapwprepared GaAs.in0_grr and > changed to 28 in GaAs.in0Now do the mBJ calculation: run_lapw -i 80 ... > berber@berber:~/WIEN2k/GaAs$ run_lapw -i 80hup: Command not found.STOP > LAPW0 ENDAt line 1831 of file lapw0.F (unit = 11, file = 'GaAs.r2v')Fortran > runtime error: Constant string in input format(1X," > ",I10) ^> stop error_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.r2vdnbroyden files deleted, clm*, dmat*, vorb*, > vresp*, eece*, scf, struct and input files saved under > pbe/GaAsberber@berber:~/WIEN2k/GaAs$ init_mbj_lapwprepared GaAs.in0_grr and > changed to 28 in GaAs.in0Now do the mBJ calculation: run_lapw -i 80 ... > berber@berber:~/WIEN2k/GaAs$ run_lapw -i 80hup: Command not found.STOP > LAPW0 ENDAt 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 > >
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