[Wien] error in mBJ

Oliver Albertini ora at georgetown.edu
Fri Dec 6 17:39:04 CET 2013 

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 <berbermohamed at yahoo.fr> wrote:

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> *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 :*
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> *berber at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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*
>
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