[Pw_forum] SCF_ERROR

[Mofrad, Amir Mehdi (MU-Student)]

Dear all,

I want to run an SCF calculation ( which I have done a lot before) but today I got the following error which I have never encountered. I put both the error and my input files. Any help would be thoroughly appreciated.


Error:


task #         0
     from read_cards : error #         7
     species Al in ATOMIC_POSITIONS is nonexistent



Input File


&CONTROL
 calculation = 'scf' ,
 restart_mode = 'from_scratch' ,
 wf_collect = .true. ,
 outdir = './scratch' ,
 wfcdir = './scratch' ,
 pseudo_dir = '/global/espresso/pseudo' ,
 prefix = 'SOD' ,
 verbosity = 'high' ,
 etot_conv_thr = 1e-5 ,
 forc_conv_thr = 1e-4 ,
 nstep = 50 ,
 tstress = .true. ,
 tprnfor = .true. ,

 /

 &SYSTEM
 ibrav = 0,
 nat = 36,
 ntyp = 2,
 ecutwfc = 50 ,
 ecutrho = 200 ,

/

 &ELECTRONS
  electron_maxstep = 100,
  conv_thr = 3e-8 ,
  mixing_mode = 'plain' ,
  mixing_beta = 0.7 ,
  diagonalization = 'david' ,

/
CELL_PARAMETERS angstrom
 8.848 0.000 0.000
 0.000 8.848 0.000
 0.000 0.000 8.848
ATOMIC_SPECIES
   Si   28.08600  Si.pw-mt_fhi.UPF
    O   15.99940  O.pw-mt_fhi.UPF
    Al  26.981539 Al.pw-mt_fhi.UPF


ATOMIC_POSITIONS angstrom
Si   2.21200   0.00000   4.42400
Si   6.63600   0.00000   4.42400
Si   4.42400   2.21200   0.00000
Si   4.42400   6.63600   0.00000
Si   0.00000   4.42400   2.21200
Si   0.00000   4.42400   6.63600
Al   2.21200   4.42400   0.00000
Al   6.63600   4.42400   0.00000
Al   0.00000   2.21200   4.42400
Al   0.00000   6.63600   4.42400
Al   4.42400   0.00000   2.21200
Al   4.42400   0.00000   6.63600
 O   1.20864   3.83826   1.31835
 O   7.63936   5.00974   1.31835
 O   7.63936   3.83826   7.52965
 O   1.20864   5.00974   7.52965
 O   1.31835   1.20864   3.83826
 O   1.31835   7.63936   5.00974
 O   7.52965   7.63936   3.83826
 O   7.52965   1.20864   5.00974
 O   3.83826   1.31835   1.20864
 O   5.00974   1.31835   7.63936
 O   3.83826   7.52965   7.63936
 O   5.00974   7.52965   1.20864
 O   8.26226   5.63264   5.74235
 O   0.58574   3.21536   5.74235
 O   8.26226   3.21536   3.10565
 O   0.58574   5.63264   3.10565
 O   5.63264   5.74235   8.26226
 O   3.21536   5.74235   0.58574
 O   3.21536   3.10565   8.26226
 O   5.63264   3.10565   0.58574
 O   5.74235   8.26226   5.63264
 O   5.74235   0.58574   3.21536
 O   3.10565   8.26226   3.21536
 O   3.10565   0.58574   5.63264
#Na   1.33074   1.33074   1.33074
#Na   7.51726   7.51726   1.33074
#Na   7.51726   1.33074   7.51726
#Na   1.33074   7.51726   7.51726
#Na   5.75474   5.75474   5.75474
#Na   3.09326   3.09326   5.75474
#Na   5.75474   3.09326   3.09326
#Na   3.09326   5.75474   3.09326

K_POINTS automatic
4 4 4   1 1 1



Best,




Amir M. Mofrad

University of Missouri
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