[Wien] Error:no energy limits found for atom

[Abdul Jalil]

Dear wien2k users
Please see the error and structure file and suggest the solution.


[abdul at dawn0 Mo2C]$ run_lapw

*LAPW0 ENDSELECT - Error*
>   stop error
[abdul at dawn0 Mo2C]$ ls
dstart.def    Mo2C.eecedn   Mo2C.inc_st          Mo2C.outputkgen
Mo2C.sigma          Mo2C.vnsdn
dstart.error  Mo2C.eeceup   Mo2C.inm             Mo2C.outputnn
Mo2C.struct         Mo2C.vorbup
kgen.def      Mo2C.energy   Mo2C.inm_restart_st  Mo2C.outputs
Mo2C.struct_init    Mo2C.vrespdn
lapw0.def     Mo2C.grr      Mo2C.inm_st          Mo2C.outputsgroup
Mo2C.struct_nn      Mo2C.vrespsum
lapw0.error   Mo2C.in0      Mo2C.inq             Mo2C.outputsgroup1
Mo2C.struct_orig    Mo2C.vrespup
lapw1.def     Mo2C.in0abp   Mo2C.inq_st          Mo2C.outputst
Mo2C.struct_setrmt  Mo2C.vsp
lapw1.error   Mo2C.in0_st   Mo2C.inst            Mo2C.r2v
Mo2C.struct_sgroup  Mo2C.vspdn
:log          Mo2C.in0_std  Mo2C.kgen            Mo2C.rhopw
Mo2C.struct_st      Mo2C.vspdn_st
lstart.def    Mo2C.in1c     Mo2C.klist           Mo2C.rsigma
Mo2C.test           Mo2C.vsp_st
Mo2C.bva      Mo2C.in1_st   Mo2C.mbjmix          Mo2C.rsp
Mo2C.tmp            Mo2C.vtotal
Mo2C.cif      Mo2C.in2c     Mo2C.nnshells        Mo2C.rspdn
Mo2C.tmpden         new_super.clmsum
Mo2C.clmdn    Mo2C.in2_ls   Mo2C.nsh             Mo2C.rspup
Mo2C.vcoul          nn.def
Mo2C.clmsum   Mo2C.in2_st   Mo2C.output0         Mo2C.scf
Mo2C.vec            symmetry.def
Mo2C.clmup    Mo2C.in2_sy   Mo2C.output1         Mo2C.scf0
Mo2C.vector
Mo2C.dayfile  Mo2C.inc      Mo2C.outputd         Mo2C.scf1
Mo2C.vns
[abdul at dawn0 Mo2C]$ cat dstart.error
[abdul at dawn0 Mo2C]$ cat lapw0.error
[abdul at dawn0 Mo2C]$ cat lapw1.error

* 'SELECT' - no energy limits found for atom   1  L=
0                           'SELECT' - E-bottom -200.00000   E-top
-200.00000   *
[abdul at dawn0 Mo2C]$

*structure fille*

[abdul at dawn0 Mo2C]$ cat Mo2C.struct
blebleble

H
5

RELA
  5.617022  5.617022 32.470408 90.000000
90.000000120.000000
ATOM  -1: X=0.33333000 Y=0.66667000 Z=0.42900000
          MULT= 1          ISPLIT= 4
Mo1        NPT=  781  R0=0.00001000 RMT=    2.0600   Z:
42.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33334000 Y=0.66667000 Z=0.42900000
          MULT= 1          ISPLIT= 4
Mo2        NPT=  781  R0=0.00001000 RMT=    2.0600   Z:
42.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.66667000 Y=0.33333000 Z=0.57004000
          MULT= 1          ISPLIT= 4
Mo3        NPT=  781  R0=0.00001000 RMT=    2.0600   Z:
42.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.66667000 Y=0.33334000 Z=0.57004000
          MULT= 1          ISPLIT= 4
Mo4        NPT=  781  R0=0.00001000 RMT=    2.0600   Z:
42.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
C 5        NPT=  781  R0=0.00010000 RMT=    1.6800   Z:
6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   6      NUMBER OF SYMMETRY OPERATIONS
-1 1 0-0.00001000
-1 0 0 0.00000000
 0 0 1 0.00000000
       1
-1 1 0-0.00001000
 0 1 0 0.00000000
 0 0 1 0.00000000
       2
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       3
 0-1 0 0.00000000
 1-1 0 0.00001000
 0 0 1 0.00000000
       4
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       5
 1 0 0 0.00000000
 1-1 0 0.00001000
 0 0 1 0.00000000




*ABDUL JALILLecturerDepartment of Physics00923315192550,0519057214*
*Allama Iqbal Open university,** Islamabad Pakistan.*
*http://www.aiou.edu.pk/ <http://www.aiou.edu.pk/>*
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