<div dir="ltr">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.</div>
<div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Dec 6, 2013 at 8:29 AM, berber mo <span dir="ltr"><<a href="mailto:berbermohamed@yahoo.fr" target="_blank">berbermohamed@yahoo.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:18pt;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font-weight:bold">
<b>hello dear users..<br><br>i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64<br>i have a problem, with mBJ and i follow the instructions in userguide.</b></div><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font-weight:bold">
<b>i try with GaAs structure :<br></b></div><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font-weight:bold"><b><br>
</b></div><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font-weight:bold"><b>berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw<br>
prepared GaAs.inm_vresp and changed to R2V in GaAs.in0<br>Now do: <br>run_lapw -i 1 -NI # to prepare the r2v and vresp files<br>save_lapw -d pbe # save the pbe run<br>init_mbj_lapw # rerun the init script to finish mbj-initialization<br>
berber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1<br>hup: Command not found.<br>ERROR: option lapw does not exist !<br>STOP LAPW0 END<br>STOP LAPW1 END<br>STOP LAPW2 END<br>STOP CORE END<br>STOP MIXER END<br>STOP MIXER END<br>
ec cc and fc_conv 1 1
1<br><br>> stop<br>berber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NI<br>hup: Command not found.<br>STOP LAPW0 END<br>STOP LAPW1 END<br>STOP LAPW2 END<br>STOP CORE END<br>STOP MIXER END<br>STOP MIXER END<br>ec cc and fc_conv 1 1 1<br>
<br>> stop<br>berber@berber:~/WIEN2k/GaAs$ save_lapw -d pbe<br>New version of save_lapw selected<br><br>Starting save:<br> GaAs.struct -> pbe/GaAs.struct<br> GaAs.clmsum -> pbe/GaAs.clmsum<br> GaAs.clmup -> pbe/GaAs.clmup<br>
GaAs.clmdn -> pbe/GaAs.clmdn<br> GaAs.dmatup -> pbe/GaAs.dmatup<br> GaAs.dmatdn -> pbe/GaAs.dmatdn<br> GaAs.dmatud -> pbe/GaAs.dmatud<br> GaAs.eeceup -> pbe/GaAs.eeceup<br> GaAs.eecedn -> pbe/GaAs.eecedn<br>
GaAs.vorbup -> pbe/GaAs.vorbup<br> GaAs.vorbdn ->
pbe/GaAs.vorbdn<br> GaAs.vrespsum -> pbe/GaAs.vrespsum<br> GaAs.vrespup -> pbe/GaAs.vrespup<br> GaAs.vrespdn -> pbe/GaAs.vrespdn<br> GaAs.kgen -> pbe/GaAs.kgen<br> GaAs.kgen_fbz -> pbe/GaAs.kgen_fbz<br>
GaAs.kgen_ibz -> pbe/GaAs.kgen_ibz<br> GaAs.klist -> pbe/GaAs.klist<br> GaAs.ksym -> pbe/GaAs.ksym<br> GaAs.klist_fbz -> pbe/GaAs.klist_fbz<br> GaAs.klist_ibz -> pbe/GaAs.klist_ibz<br> GaAs.klist_rfbz -> pbe/GaAs.klist_rfbz<br>
GaAs.outputkgenhf -> pbe/GaAs.outputkgenhf<br> GaAs.scf -> pbe/GaAs.scf<br> GaAs.scf2 -> pbe/GaAs.scf2<br> GaAs.scf2up -> pbe/GaAs.scf2up<br> GaAs.scf2dn -> pbe/GaAs.scf2dn<br> GaAs.in0 -> pbe/GaAs.in0<br>
GaAs.in0abp -> pbe/GaAs.in0abp<br> GaAs.in0_st
-> pbe/GaAs.in0_st<br> GaAs.in0_std -> pbe/GaAs.in0berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw<br>prepared GaAs.inm_vresp and changed to R2V in GaAs.in0<br>Now do: <br>run_lapw -i 1 -NI # to prepare the r2v and vresp files<br>
save_lapw -d pbe # save the pbe run<br>init_mbj_lapw # rerun the init script to finish mbj-initialization<br>berber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1<br>hup: Command not found.<br>ERROR: option lapw does not exist !<br>
STOP LAPW0 END<br>STOP LAPW1 END<br>STOP LAPW2 END<br>STOP CORE END<br>STOP MIXER END<br>STOP MIXER END<br>ec cc and fc_conv 1 1 1<br><br>> stop<br>berber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NI<br>hup: Command not found.<br>
STOP LAPW0 END<br>STOP LAPW1 END<br>STOP LAPW2
END<br>STOP CORE END<br>STOP MIXER END<br>STOP MIXER END<br>ec cc and fc_conv 1 1 1<br><br>> stop<br>berber@berber:~/WIEN2k/GaAs$ save_lapw -d pbe<br>New version of save_lapw selected<br><br>Starting save:<br> GaAs.struct -> pbe/GaAs.struct<br>
GaAs.clmsum -> pbe/GaAs.clmsum<br> GaAs.clmup -> pbe/GaAs.clmup<br> GaAs.clmdn -> pbe/GaAs.clmdn<br> GaAs.dmatup -> pbe/GaAs.dmatup<br> GaAs.dmatdn -> pbe/GaAs.dmatdn<br> GaAs.dmatud -> pbe/GaAs.dmatud<br>
GaAs.eeceup -> pbe/GaAs.eeceup<br> GaAs.eecedn -> pbe/GaAs.eecedn<br> GaAs.vorbup -> pbe/GaAs.vorbup<br> GaAs.vorbdn -> pbe/GaAs.vorbdn<br> GaAs.vrespsum -> pbe/GaAs.vrespsum<br> GaAs.vrespup -> pbe/GaAs.vrespup<br>
GaAs.vrespdn -> pbe/GaAs.vrespdn<br>
GaAs.kgen -> pbe/GaAs.kgen<br> GaAs.kgen_fbz -> pbe/GaAs.kgen_fbz<br> GaAs.kgen_ibz -> pbe/GaAs.kgen_ibz<br> GaAs.klist -> pbe/GaAs.klist<br> GaAs.ksym -> pbe/GaAs.ksym<br> GaAs.klist_fbz -> pbe/GaAs.klist_fbz<br>
GaAs.klist_ibz -> pbe/GaAs.klist_ibz<br> GaAs.klist_rfbz -> pbe/GaAs.klist_rfbz<br> GaAs.outputkgenhf -> pbe/GaAs.outputkgenhf<br> GaAs.scf -> pbe/GaAs.scf<br> GaAs.scf2 -> pbe/GaAs.scf2<br> GaAs.scf2up -> pbe/GaAs.scf2up<br>
GaAs.scf2dn -> pbe/GaAs.scf2dn<br> GaAs.in0 -> pbe/GaAs.in0<br> GaAs.in0abp -> pbe/GaAs.in0abp<br> GaAs.in0_st -> pbe/GaAs.in0_st<br> GaAs.in0_std -> pbe/GaAs.in0_std<br> GaAs.in0_tmp -> pbe/GaAs.in0_tmp<br>
GaAs.in1c -> pbe/GaAs.in1c<br>
GaAs.in1_st -> pbe/GaAs.in1_st<br> GaAs.in2c -> pbe/GaAs.in2c<br> GaAs.in2_ls -> pbe/GaAs.in2_ls<br> GaAs.in2_st -> pbe/GaAs.in2_st<br> GaAs.in2_sy -> pbe/GaAs.in2_sy<br> GaAs.inc -> pbe/GaAs.inc<br>
GaAs.inc_st -> pbe/GaAs.inc_st<br> GaAs.inm -> pbe/GaAs.inm<br> GaAs.inm_restart_st -> pbe/GaAs.inm_restart_st<br> GaAs.inm_st -> pbe/GaAs.inm_st<br> GaAs.inm_vresp -> pbe/GaAs.inm_vresp<br> GaAs.inq -> pbe/GaAs.inq<br>
GaAs.inq_st -> pbe/GaAs.inq_st<br> GaAs.inso -> pbe/GaAs.inso<br> GaAs.inst -> pbe/GaAs.inst<br> GaAs.nmat_only -> pbe/GaAs.nmat_only<br> GaAs.vsp -> pbe/GaAs.vsp<br> GaAs.vspup -> pbe/GaAs.vspup<br>
GaAs.vspdn -> pbe/GaAs.vspdn<br> GaAs.r2v ->
pbe/GaAs.r2v<br> GaAs.r2vdn -> pbe/GaAs.r2vdn<br><br>broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf, struct and input files saved under pbe/GaAs<br><br>berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw<br>prepared GaAs.in0_grr and changed to 28 in GaAs.in0<br>
Now do the mBJ calculation: run_lapw -i 80 ... <br>berber@berber:~/WIEN2k/GaAs$ run_lapw -i 80<br>hup: Command not found.<br>STOP LAPW0 END<br>At line 1831 of file lapw0.F (unit = 11, file = 'GaAs.r2v')<br>Fortran runtime error: Constant string in input format<br>
(1X," ",I10)<br> ^<br><br>> stop error<br>_std<br> GaAs.in0_tmp -> pbe/GaAs.in0_tmp<br> GaAs.in1c -> pbe/GaAs.in1c<br> GaAs.in1_st -> pbe/GaAs.in1_st<br> GaAs.in2c -> pbe/GaAs.in2c<br>
GaAs.in2_ls -> pbe/GaAs.in2_ls<br> GaAs.in2_st -> pbe/GaAs.in2_st<br> GaAs.in2_sy -> pbe/GaAs.in2_sy<br> GaAs.inc -> pbe/GaAs.inc<br> GaAs.inc_st -> pbe/GaAs.inc_st<br> GaAs.inm -> pbe/GaAs.inm<br>
GaAs.inm_restart_st -> pbe/GaAs.inm_restart_st<br> GaAs.inm_st -> pbe/GaAs.inm_st<br> GaAs.inm_vresp -> pbe/GaAs.inm_vresp<br> GaAs.inq -> pbe/GaAs.inq<br> GaAs.inq_st -> pbe/GaAs.inq_st<br> GaAs.inso -> pbe/GaAs.inso<br>
GaAs.inst -> pbe/GaAs.inst<br> GaAs.nmat_only -> pbe/GaAs.nmat_only<br> GaAs.vsp -> pbe/GaAs.vsp<br> GaAs.vspup -> pbe/GaAs.vspup<br> GaAs.vspdn -> pbe/GaAs.vspdn<br> GaAs.r2v -> pbe/GaAs.r2v<br>
GaAs.r2vdn -> pbe/GaAs.r2vdn<br><br>broyden files deleted, clm*, dmat*, vorb*,
vresp*, eece*, scf, struct and input files saved under pbe/GaAs<br><br>berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw<br>prepared GaAs.in0_grr and changed to 28 in GaAs.in0<br>Now do the mBJ calculation: run_lapw -i 80 ... <br>
berber@berber:~/WIEN2k/GaAs$ run_lapw -i 80<br>hup: Command not found.<br>STOP LAPW0 END<br>At line 1831 of file lapw0.F (unit = 11, file = 'GaAs.r2v')<br>Fortran runtime error: Constant string in input format<br>
(1X," ",I10)<br> ^<br><br>> stop error<br><br></b></div></div></div><br>_______________________________________________<br>
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<br></blockquote></div><br></div>