[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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