[Wien] error in mBJ

berber mo berbermohamed at yahoo.fr
Fri Dec 6 17:29:47 CET 2013


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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at berber:~/WIEN2k/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
_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 at 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 at berber:~/WIEN2k/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
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