[Pw_forum] Fwd: Atoms are missing in the pdos output

Paolo Giannozzi paolo.giannozzi at uniud.it
Wed May 22 17:44:46 CEST 2013


Most HGH pseudopotential files do not contain atomic wavefunctions.
No atomic wavefunctions, no PDOS

P.

On Wed, 2013-05-22 at 16:00 +0100, Abhishek Mishra wrote:
> 
> 
> ---------- Forwarded message ----------
> From: Abhishek Mishra <mishralu at gmail.com>
> Date: Wed, May 22, 2013 at 3:56 PM
> Subject: Atoms are missing in the pdos output
> To: pw_forum at pwscf.org
> 
> 
> Dear All,
> I am calculating  pdos for system with total 56 atoms in Bi4TaO8Cl,
> but after running projwfc.x , Ta atoms are missing in the pdos output.
> My input for projwfc.x is -->
> &inputpp
>     outdir='./tmp'
>     prefix='1'
>     Emin=-50.0, Emax=50.0, DeltaE=0.1
>     ngauss=1, degauss=0.00001
>  /
> -----
> 
> my scf input is
> &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='1',
>     tstress = .true.
>     tprnfor = .true.
>     pseudo_dir = '/home/abhisek/pseudo',
>     outdir='./tmp'
> nstep = 500,
>  /
>  &system
>     ibrav=  0,
> celldm(1)=1.889725989,
>  nat=56 , 
> ntyp= 4, 
>     ecutwfc =25.0, ecutrho=150.0,
> occupations = 'smearing',
>                     smearing = 'methfessel-paxton' ,
>                      degauss = 0.01 ,
>  
> /
>  &electrons
>                     conv_thr = 1.0D-8,
>                  mixing_beta = 0.7 ,
>              diagonalization = 'david' ,
> /
>  
> ATOMIC_SPECIES
>  Ta    180.9479     Ta.pz-hgh.UPF
>  Bi    208.98038    Bi.pz-hgh.UPF
>  Cl   35.4527      Cl.pz-hgh.UPF
>  O    15.9994        O.pz-hgh.UPF
> ATOMIC_POSITIONS (angstrom)
> Ta       0.384181124   1.289852850   6.226339569
> Bi       0.024617785   3.733310748   3.767838988
> Bi      -0.044651219   0.910363653  10.489171837
> Bi       0.009526019   3.236146374   8.000223143
> Bi      -0.009341874   1.445483756   1.278529239
> Cl       2.264444307   1.419447032  -0.002501388
> O        3.374313756   2.072293902   9.342137300
> O        1.109229872   2.051587579   9.377886945
> O        3.362771642  -0.294348578   9.434129120
> O        1.112754456   4.322841330   9.429664273
> O        2.244519488   3.354460032   7.591766163
> O        2.207334032   3.833798633   3.876144213
> O        1.818741982   4.944223406   5.759286107
> O        4.090761163  -0.332234448   6.048593167
> Ta       2.656748241   3.315054498   5.600854533
> Ta       2.662110344   3.591846614  17.416869450
> Ta       0.386771181   1.007978652  18.038702041
> Bi       2.276580741   0.871644175   8.053198951
> Bi       2.306508890   1.429998446  19.873903858
> Bi       0.003189415   3.169549748  15.588397684
> Bi       2.256805422   3.693167707   1.332099393
> Bi       2.228120901   3.215448875  13.153629479
> Bi      -0.013469076   1.387316280  22.308665148
> Bi       2.309676331   1.368200268   3.820604201
> Bi       2.289213208   0.933858051  15.642663827
> Bi       0.038924479   3.666955665  19.819567047
> Bi       2.234082734   3.157668178  10.542673398
> Bi       2.266067910   3.745678228  22.361813127
> Bi      -0.036878698   0.851766289  13.100287297
> Cl      -0.043868791   3.181351690  11.824273991
> Cl      -0.014501916   3.719203583  23.643769779
> Cl       2.234989397   0.883113846  11.818746417
> O        1.117360812   4.900010590   2.391908739
> O        1.090919624   2.005696043  14.208658240
> O        3.406814506   0.227608512  21.164783146
> O        3.413996099   0.281267288   2.389990599
> O        3.388374192   2.020701926  14.208536787
> O        1.141413994   4.850451513  21.196566732
> O        1.127526875   2.533351845   2.478059648
> O        1.101416777   4.373787992  14.306493074
> O        3.396365301   2.595573510  21.250588384
> O        3.411953255   2.550963101   2.442341207
> O        3.385136342  -0.251696588  14.264997877
> O        1.143660707   2.580057080  21.249973949
> O        4.537554722   1.259290316   4.232777891
> O        4.522859918   1.047507197  16.048911567
> O        2.265216325   3.564489415  19.411633152
> O       -0.098337760   0.763763082   7.945390989
> O       -0.058776191   1.527716894  19.763669002
> O        2.178707254   3.064943108  15.697651945
> O        3.147538695   1.735990599   6.273557924
> O        3.152065060   0.570038862  18.079098515
> O        1.819068106   1.969085665  17.595676973
> O        0.873996509   2.872995634   5.561268045
> O        0.874502689   4.032655904  17.367833113
> O        4.093295292   2.636756305  17.882088546
> CELL_PARAMETERS (alat=  1.88972599)
>    4.549146009   0.000548440   0.000708008
>    0.000472423   4.604885827   0.000463426
>   -0.001974650  -0.002111549  23.640837901
> K_POINTS {automatic}
>  5 5 2 0 0 0
> 
> ---------------
> 
> while even in the output, pdos file, Ta atoms are not present, some
> line of o/p of pdos are-->
> 
>  Program PROJWFC v.4.3.1    starts on 22May2013 at 15:36:28 
> 
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
> (2009);
>           URL http://www.quantum-espresso.org", 
>      in publications or presentations arising from this work. More
> details at
> 
> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
> 
>    Info: using nr1, nr2, nr3 values from input
> 
>    Info: using nr1s, nr2s, nr3s values from input
> 
>    Stick Mesh
>    ----------
>    nst =   885,  nstw =   181, nsts =   593
>                n.st   n.stw   n.sts    n.g    n.gw   n.gs
>    min         885     181     593  103553    9499   56461
>    max         885     181     593  103553    9499   56461
>         885     181     593  103553    9499   56461
> 
> 
>      Gaussian broadening (read from input): ngauss,degauss=   1
> 0.000010
> 
> 
>      Calling projwave .... 
> 
>      Atomic states used for projection
>      (read from pseudopotential files):
> 
>      state #   1: atom   2 (Bi ), wfc  1 (l=0 m= 1)
>      state #   2: atom   2 (Bi ), wfc  2 (l=1 m= 1)
>      state #   3: atom   2 (Bi ), wfc  2 (l=1 m= 2)
>      state #   4: atom   2 (Bi ), wfc  2 (l=1 m= 3)
>      state #   5: atom   2 (Bi ), wfc  3 (l=2 m= 1)
>      state #   6: atom   2 (Bi ), wfc  3 (l=2 m= 2)
>      state #   7: atom   2 (Bi ), wfc  3 (l=2 m= 3)
>      state #   8: atom   2 (Bi ), wfc  3 (l=2 m= 4)
>      state #   9: atom   2 (Bi ), wfc  3 (l=2 m= 5)
>      state #  10: atom   3 (Bi ), wfc  1 (l=0 m= 1)
>      state #  11: atom   3 (Bi ), wfc  2 (l=1 m= 1)
>      state #  12: atom   3 (Bi ), wfc  2 (l=1 m= 2)
>      state #  13: atom   3 (Bi ), wfc  2 (l=1 m= 3)
>      state #  14: atom   3 (Bi ), wfc  3 (l=2 m= 1)
>      state #  15: atom   3 (Bi ), wfc  3 (l=2 m= 2)
>      state #  16: atom   3 (Bi ), wfc  3 (l=2 m= 3)
>      state #  17: atom   3 (Bi ), wfc  3 (l=2 m= 4)
>      state #  18: atom   3 (Bi ), wfc  3 (l=2 m= 5)
>      state #  19: atom   4 (Bi ), wfc  1 (l=0 m= 1)
>      state #  20: atom   4 (Bi ), wfc  2 (l=1 m= 1)
>      state #  21: atom   4 (Bi ), wfc  2 (l=1 m= 2)
>      state #  22: atom   4 (Bi ), wfc  2 (l=1 m= 3)
>      state #  23: atom   4 (Bi ), wfc  3 (l=2 m= 1)
>      state #  24: atom   4 (Bi ), wfc  3 (l=2 m= 2)
>      state #  25: atom   4 (Bi ), wfc  3 (l=2 m= 3)
>      state #  26: atom   4 (Bi ), wfc  3 (l=2 m= 4)
>      state #  27: atom   4 (Bi ), wfc  3 (l=2 m= 5)
>      state #  28: atom   5 (Bi ), wfc  1 (l=0 m= 1)
>      state #  29: atom   5 (Bi ), wfc  2 (l=1 m= 1)
>      state #  30: atom   5 (Bi ), wfc  2 (l=1 m= 2)
>      state #  31: atom   5 (Bi ), wfc  2 (l=1 m= 3)
>      state #  32: atom   5 (Bi ), wfc  3 (l=2 m= 1)
>      state #  33: atom   5 (Bi ), wfc  3 (l=2 m= 2)
>      state #  34: atom   5 (Bi ), wfc  3 (l=2 m= 3)
>      state #  35: atom   5 (Bi ), wfc  3 (l=2 m= 4)
>      state #  36: atom   5 (Bi ), wfc  3 (l=2 m= 5)
>      state #  37: atom   6 (Cl ), wfc  1 (l=0 m= 1)
>      state #  38: atom   6 (Cl ), wfc  2 (l=1 m= 1)
>      state #  39: atom   6 (Cl ), wfc  2 (l=1 m= 2)
>      state #  40: atom   6 (Cl ), wfc  2 (l=1 m= 3)
>      state #  41: atom   6 (Cl ), wfc  3 (l=2 m= 1)
>      state #  42: atom   6 (Cl ), wfc  3 (l=2 m= 2)
>      state #  43: atom   6 (Cl ), wfc  3 (l=2 m= 3)
>      state #  44: atom   6 (Cl ), wfc  3 (l=2 m= 4)
>      state #  45: atom   6 (Cl ), wfc  3 (l=2 m= 5)
>      state #  46: atom   7 (O  ), wfc  1 (l=0 m= 1)
>      state #  47: atom   7 (O  ), wfc  2 (l=1 m= 1)
>      state #  48: atom   7 (O  ), wfc  2 (l=1 m= 2)
>      state #  49: atom   7 (O  ), wfc  2 (l=1 m= 3)
>      state #  50: atom   8 (O  ), wfc  1 (l=0 m= 1)
>      state #  51: atom   8 (O  ), wfc  2 (l=1 m= 1)
>      state #  52: atom   8 (O  ), wfc  2 (l=1 m= 2)
>      state #  53: atom   8 (O  ), wfc  2 (l=1 m= 3)
>      state #  54: atom   9 (O  ), wfc  1 (l=0 m= 1)
>      state #  55: atom   9 (O  ), wfc  2 (l=1 m= 1)
>      state #  56: atom   9 (O  ), wfc  2 (l=1 m= 2)
>      state #  57: atom   9 (O  ), wfc  2 (l=1 m= 3)
>      state #  58: atom  10 (O  ), wfc  1 (l=0 m= 1)
>      state #  59: atom  10 (O  ), wfc  2 (l=1 m= 1)
>      state #  60: atom  10 (O  ), wfc  2 (l=1 m= 2)
>      state #  61: atom  10 (O  ), wfc  2 (l=1 m= 3)
>      state #  62: atom  11 (O  ), wfc  1 (l=0 m= 1)
>      state #  63: atom  11 (O  ), wfc  2 (l=1 m= 1)
>      state #  64: atom  11 (O  ), wfc  2 (l=1 m= 2)
>      state #  65: atom  11 (O  ), wfc  2 (l=1 m= 3)
>      state #  66: atom  12 (O  ), wfc  1 (l=0 m= 1)
>      state #  67: atom  12 (O  ), wfc  2 (l=1 m= 1)
>      state #  68: atom  12 (O  ), wfc  2 (l=1 m= 2)
>      state #  69: atom  12 (O  ), wfc  2 (l=1 m= 3)
>      state #  70: atom  13 (O  ), wfc  1 (l=0 m= 1)
>      state #  71: atom  13 (O  ), wfc  2 (l=1 m= 1)
>      state #  72: atom  13 (O  ), wfc  2 (l=1 m= 2)
>      state #  73: atom  13 (O  ), wfc  2 (l=1 m= 3)
>      state #  74: atom  14 (O  ), wfc  1 (l=0 m= 1)
>      state #  75: atom  14 (O  ), wfc  2 (l=1 m= 1)
>      state #  76: atom  14 (O  ), wfc  2 (l=1 m= 2)
>      state #  77: atom  14 (O  ), wfc  2 (l=1 m= 3)
>      state #  78: atom  18 (Bi ), wfc  1 (l=0 m= 1)
>      state #  79: atom  18 (Bi ), wfc  2 (l=1 m= 1)
>      state #  80: atom  18 (Bi ), wfc  2 (l=1 m= 2)
>      state #  81: atom  18 (Bi ), wfc  2 (l=1 m= 3)
>      state #  82: atom  18 (Bi ), wfc  3 (l=2 m= 1)
>      state #  83: atom  18 (Bi ), wfc  3 (l=2 m= 2)
>      state #  84: atom  18 (Bi ), wfc  3 (l=2 m= 3)
>      state #  85: atom  18 (Bi ), wfc  3 (l=2 m= 4)
>      state #  86: atom  18 (Bi ), wfc  3 (l=2 m= 5)
>      state #  87: atom  19 (Bi ), wfc  1 (l=0 m= 1)
>      state #  88: atom  19 (Bi ), wfc  2 (l=1 m= 1)
>      state #  89: atom  19 (Bi ), wfc  2 (l=1 m= 2)
>      state #  90: atom  19 (Bi ), wfc  2 (l=1 m= 3)
>      state #  91: atom  19 (Bi ), wfc  3 (l=2 m= 1)
>      state #  92: atom  19 (Bi ), wfc  3 (l=2 m= 2)
>      state #  93: atom  19 (Bi ), wfc  3 (l=2 m= 3)
>      state #  94: atom  19 (Bi ), wfc  3 (l=2 m= 4)
>      state #  95: atom  19 (Bi ), wfc  3 (l=2 m= 5)
>      state #  96: atom  20 (Bi ), wfc  1 (l=0 m= 1)
>      state #  97: atom  20 (Bi ), wfc  2 (l=1 m= 1)
>      state #  98: atom  20 (Bi ), wfc  2 (l=1 m= 2)
>      state #  99: atom  20 (Bi ), wfc  2 (l=1 m= 3)
>      state # 100: atom  20 (Bi ), wfc  3 (l=2 m= 1)
>      state # 101: atom  20 (Bi ), wfc  3 (l=2 m= 2)
>      state # 102: atom  20 (Bi ), wfc  3 (l=2 m= 3)
>      state # 103: atom  20 (Bi ), wfc  3 (l=2 m= 4)
>      state # 104: atom  20 (Bi ), wfc  3 (l=2 m= 5)
>      state # 105: atom  21 (Bi ), wfc  1 (l=0 m= 1)
>      state # 106: atom  21 (Bi ), wfc  2 (l=1 m= 1)
>      state # 107: atom  21 (Bi ), wfc  2 (l=1 m= 2)
>      state # 108: atom  21 (Bi ), wfc  2 (l=1 m= 3)
>      state # 109: atom  21 (Bi ), wfc  3 (l=2 m= 1)
>      state # 110: atom  21 (Bi ), wfc  3 (l=2 m= 2)
>      state # 111: atom  21 (Bi ), wfc  3 (l=2 m= 3)
>      state # 112: atom  21 (Bi ), wfc  3 (l=2 m= 4)
>      state # 113: atom  21 (Bi ), wfc  3 (l=2 m= 5)
>      state # 114: atom  22 (Bi ), wfc  1 (l=0 m= 1)
>      state # 115: atom  22 (Bi ), wfc  2 (l=1 m= 1)
>      state # 116: atom  22 (Bi ), wfc  2 (l=1 m= 2)
>      state # 117: atom  22 (Bi ), wfc  2 (l=1 m= 3)
>      state # 118: atom  22 (Bi ), wfc  3 (l=2 m= 1)
>      state # 119: atom  22 (Bi ), wfc  3 (l=2 m= 2)
>      state # 120: atom  22 (Bi ), wfc  3 (l=2 m= 3)
>      state # 121: atom  22 (Bi ), wfc  3 (l=2 m= 4)
>      state # 122: atom  22 (Bi ), wfc  3 (l=2 m= 5)
>      state # 123: atom  23 (Bi ), wfc  1 (l=0 m= 1)
>      state # 124: atom  23 (Bi ), wfc  2 (l=1 m= 1)
>      state # 125: atom  23 (Bi ), wfc  2 (l=1 m= 2)
>      state # 126: atom  23 (Bi ), wfc  2 (l=1 m= 3)
>      state # 127: atom  23 (Bi ), wfc  3 (l=2 m= 1)
>      state # 128: atom  23 (Bi ), wfc  3 (l=2 m= 2)
>      state # 129: atom  23 (Bi ), wfc  3 (l=2 m= 3)
>      state # 130: atom  23 (Bi ), wfc  3 (l=2 m= 4)
>      state # 131: atom  23 (Bi ), wfc  3 (l=2 m= 5)
>      state # 132: atom  24 (Bi ), wfc  1 (l=0 m= 1)
>      state # 133: atom  24 (Bi ), wfc  2 (l=1 m= 1)
>      state # 134: atom  24 (Bi ), wfc  2 (l=1 m= 2)
>      state # 135: atom  24 (Bi ), wfc  2 (l=1 m= 3)
>      state # 136: atom  24 (Bi ), wfc  3 (l=2 m= 1)
>      state # 137: atom  24 (Bi ), wfc  3 (l=2 m= 2)
>      state # 138: atom  24 (Bi ), wfc  3 (l=2 m= 3)
>      state # 139: atom  24 (Bi ), wfc  3 (l=2 m= 4)
>      state # 140: atom  24 (Bi ), wfc  3 (l=2 m= 5)
>      state # 141: atom  25 (Bi ), wfc  1 (l=0 m= 1)
>      state # 142: atom  25 (Bi ), wfc  2 (l=1 m= 1)
>      state # 143: atom  25 (Bi ), wfc  2 (l=1 m= 2)
>      state # 144: atom  25 (Bi ), wfc  2 (l=1 m= 3)
>      state # 145: atom  25 (Bi ), wfc  3 (l=2 m= 1)
>      state # 146: atom  25 (Bi ), wfc  3 (l=2 m= 2)
>      state # 147: atom  25 (Bi ), wfc  3 (l=2 m= 3)
>      state # 148: atom  25 (Bi ), wfc  3 (l=2 m= 4)
>      state # 149: atom  25 (Bi ), wfc  3 (l=2 m= 5)
>      state # 150: atom  26 (Bi ), wfc  1 (l=0 m= 1)
>      state # 151: atom  26 (Bi ), wfc  2 (l=1 m= 1)
>      state # 152: atom  26 (Bi ), wfc  2 (l=1 m= 2)
>      state # 153: atom  26 (Bi ), wfc  2 (l=1 m= 3)
>      state # 154: atom  26 (Bi ), wfc  3 (l=2 m= 1)
>      state # 155: atom  26 (Bi ), wfc  3 (l=2 m= 2)
>      state # 156: atom  26 (Bi ), wfc  3 (l=2 m= 3)
>      state # 157: atom  26 (Bi ), wfc  3 (l=2 m= 4)
>      state # 158: atom  26 (Bi ), wfc  3 (l=2 m= 5)
>      state # 159: atom  27 (Bi ), wfc  1 (l=0 m= 1)
>      state # 160: atom  27 (Bi ), wfc  2 (l=1 m= 1)
>      state # 161: atom  27 (Bi ), wfc  2 (l=1 m= 2)
>      state # 162: atom  27 (Bi ), wfc  2 (l=1 m= 3)
>      state # 163: atom  27 (Bi ), wfc  3 (l=2 m= 1)
>      state # 164: atom  27 (Bi ), wfc  3 (l=2 m= 2)
>      state # 165: atom  27 (Bi ), wfc  3 (l=2 m= 3)
>      state # 166: atom  27 (Bi ), wfc  3 (l=2 m= 4)
>      state # 167: atom  27 (Bi ), wfc  3 (l=2 m= 5)
>      state # 168: atom  28 (Bi ), wfc  1 (l=0 m= 1)
>      state # 169: atom  28 (Bi ), wfc  2 (l=1 m= 1)
>      state # 170: atom  28 (Bi ), wfc  2 (l=1 m= 2)
>      state # 171: atom  28 (Bi ), wfc  2 (l=1 m= 3)
>      state # 172: atom  28 (Bi ), wfc  3 (l=2 m= 1)
>      state # 173: atom  28 (Bi ), wfc  3 (l=2 m= 2)
>      state # 174: atom  28 (Bi ), wfc  3 (l=2 m= 3)
>      state # 175: atom  28 (Bi ), wfc  3 (l=2 m= 4)
>      state # 176: atom  28 (Bi ), wfc  3 (l=2 m= 5)
>      state # 177: atom  29 (Bi ), wfc  1 (l=0 m= 1)
>      state # 178: atom  29 (Bi ), wfc  2 (l=1 m= 1)
>      state # 179: atom  29 (Bi ), wfc  2 (l=1 m= 2)
>      state # 180: atom  29 (Bi ), wfc  2 (l=1 m= 3)
>      state # 181: atom  29 (Bi ), wfc  3 (l=2 m= 1)
>      state # 182: atom  29 (Bi ), wfc  3 (l=2 m= 2)
>      state # 183: atom  29 (Bi ), wfc  3 (l=2 m= 3)
>      state # 184: atom  29 (Bi ), wfc  3 (l=2 m= 4)
>      state # 185: atom  29 (Bi ), wfc  3 (l=2 m= 5)
>      state # 186: atom  30 (Cl ), wfc  1 (l=0 m= 1)
>      state # 187: atom  30 (Cl ), wfc  2 (l=1 m= 1)
>      state # 188: atom  30 (Cl ), wfc  2 (l=1 m= 2)
>      state # 189: atom  30 (Cl ), wfc  2 (l=1 m= 3)
>      state # 190: atom  30 (Cl ), wfc  3 (l=2 m= 1)
>      state # 191: atom  30 (Cl ), wfc  3 (l=2 m= 2)
>      state # 192: atom  30 (Cl ), wfc  3 (l=2 m= 3)
>      state # 193: atom  30 (Cl ), wfc  3 (l=2 m= 4)
>      state # 194: atom  30 (Cl ), wfc  3 (l=2 m= 5)
>      state # 195: atom  31 (Cl ), wfc  1 (l=0 m= 1)
>      state # 196: atom  31 (Cl ), wfc  2 (l=1 m= 1)
>      state # 197: atom  31 (Cl ), wfc  2 (l=1 m= 2)
>      state # 198: atom  31 (Cl ), wfc  2 (l=1 m= 3)
>      state # 199: atom  31 (Cl ), wfc  3 (l=2 m= 1)
>      state # 200: atom  31 (Cl ), wfc  3 (l=2 m= 2)
>      state # 201: atom  31 (Cl ), wfc  3 (l=2 m= 3)
>      state # 202: atom  31 (Cl ), wfc  3 (l=2 m= 4)
>      state # 203: atom  31 (Cl ), wfc  3 (l=2 m= 5)
>      state # 204: atom  32 (Cl ), wfc  1 (l=0 m= 1)
>      state # 205: atom  32 (Cl ), wfc  2 (l=1 m= 1)
>      state # 206: atom  32 (Cl ), wfc  2 (l=1 m= 2)
>      state # 207: atom  32 (Cl ), wfc  2 (l=1 m= 3)
>      state # 208: atom  32 (Cl ), wfc  3 (l=2 m= 1)
>      state # 209: atom  32 (Cl ), wfc  3 (l=2 m= 2)
>      state # 210: atom  32 (Cl ), wfc  3 (l=2 m= 3)
>      state # 211: atom  32 (Cl ), wfc  3 (l=2 m= 4)
>      state # 212: atom  32 (Cl ), wfc  3 (l=2 m= 5)
>      state # 213: atom  33 (O  ), wfc  1 (l=0 m= 1)
>      state # 214: atom  33 (O  ), wfc  2 (l=1 m= 1)
>      state # 215: atom  33 (O  ), wfc  2 (l=1 m= 2)
>      state # 216: atom  33 (O  ), wfc  2 (l=1 m= 3)
>      state # 217: atom  34 (O  ), wfc  1 (l=0 m= 1)
>      state # 218: atom  34 (O  ), wfc  2 (l=1 m= 1)
>      state # 219: atom  34 (O  ), wfc  2 (l=1 m= 2)
>      state # 220: atom  34 (O  ), wfc  2 (l=1 m= 3)
>      state # 221: atom  35 (O  ), wfc  1 (l=0 m= 1)
>      state # 222: atom  35 (O  ), wfc  2 (l=1 m= 1)
>      state # 223: atom  35 (O  ), wfc  2 (l=1 m= 2)
>      state # 224: atom  35 (O  ), wfc  2 (l=1 m= 3)
>      state # 225: atom  36 (O  ), wfc  1 (l=0 m= 1)
>      state # 226: atom  36 (O  ), wfc  2 (l=1 m= 1)
>      state # 227: atom  36 (O  ), wfc  2 (l=1 m= 2)
>      state # 228: atom  36 (O  ), wfc  2 (l=1 m= 3)
>      state # 229: atom  37 (O  ), wfc  1 (l=0 m= 1)
>      state # 230: atom  37 (O  ), wfc  2 (l=1 m= 1)
>      state # 231: atom  37 (O  ), wfc  2 (l=1 m= 2)
>      state # 232: atom  37 (O  ), wfc  2 (l=1 m= 3)
>      state # 233: atom  38 (O  ), wfc  1 (l=0 m= 1)
>      state # 234: atom  38 (O  ), wfc  2 (l=1 m= 1)
>      state # 235: atom  38 (O  ), wfc  2 (l=1 m= 2)
>      state # 236: atom  38 (O  ), wfc  2 (l=1 m= 3)
>      state # 237: atom  39 (O  ), wfc  1 (l=0 m= 1)
>      state # 238: atom  39 (O  ), wfc  2 (l=1 m= 1)
>      state # 239: atom  39 (O  ), wfc  2 (l=1 m= 2)
>      state # 240: atom  39 (O  ), wfc  2 (l=1 m= 3)
>      state # 241: atom  40 (O  ), wfc  1 (l=0 m= 1)
>      state # 242: atom  40 (O  ), wfc  2 (l=1 m= 1)
>      state # 243: atom  40 (O  ), wfc  2 (l=1 m= 2)
>      state # 244: atom  40 (O  ), wfc  2 (l=1 m= 3)
>      state # 245: atom  41 (O  ), wfc  1 (l=0 m= 1)
>      state # 246: atom  41 (O  ), wfc  2 (l=1 m= 1)
>      state # 247: atom  41 (O  ), wfc  2 (l=1 m= 2)
>      state # 248: atom  41 (O  ), wfc  2 (l=1 m= 3)
>      state # 249: atom  42 (O  ), wfc  1 (l=0 m= 1)
>      state # 250: atom  42 (O  ), wfc  2 (l=1 m= 1)
>      state # 251: atom  42 (O  ), wfc  2 (l=1 m= 2)
>      state # 252: atom  42 (O  ), wfc  2 (l=1 m= 3)
>      state # 253: atom  43 (O  ), wfc  1 (l=0 m= 1)
>      state # 254: atom  43 (O  ), wfc  2 (l=1 m= 1)
>      state # 255: atom  43 (O  ), wfc  2 (l=1 m= 2)
>      state # 256: atom  43 (O  ), wfc  2 (l=1 m= 3)
>      state # 257: atom  44 (O  ), wfc  1 (l=0 m= 1)
>      state # 258: atom  44 (O  ), wfc  2 (l=1 m= 1)
>      state # 259: atom  44 (O  ), wfc  2 (l=1 m= 2)
>      state # 260: atom  44 (O  ), wfc  2 (l=1 m= 3)
>      state # 261: atom  45 (O  ), wfc  1 (l=0 m= 1)
>      state # 262: atom  45 (O  ), wfc  2 (l=1 m= 1)
>      state # 263: atom  45 (O  ), wfc  2 (l=1 m= 2)
>      state # 264: atom  45 (O  ), wfc  2 (l=1 m= 3)
>      state # 265: atom  46 (O  ), wfc  1 (l=0 m= 1)
>      state # 266: atom  46 (O  ), wfc  2 (l=1 m= 1)
>      state # 267: atom  46 (O  ), wfc  2 (l=1 m= 2)
>      state # 268: atom  46 (O  ), wfc  2 (l=1 m= 3)
>      state # 269: atom  47 (O  ), wfc  1 (l=0 m= 1)
>      state # 270: atom  47 (O  ), wfc  2 (l=1 m= 1)
>      state # 271: atom  47 (O  ), wfc  2 (l=1 m= 2)
>      state # 272: atom  47 (O  ), wfc  2 (l=1 m= 3)
>      state # 273: atom  48 (O  ), wfc  1 (l=0 m= 1)
>      state # 274: atom  48 (O  ), wfc  2 (l=1 m= 1)
>      state # 275: atom  48 (O  ), wfc  2 (l=1 m= 2)
>      state # 276: atom  48 (O  ), wfc  2 (l=1 m= 3)
>      state # 277: atom  49 (O  ), wfc  1 (l=0 m= 1)
>      state # 278: atom  49 (O  ), wfc  2 (l=1 m= 1)
>      state # 279: atom  49 (O  ), wfc  2 (l=1 m= 2)
>      state # 280: atom  49 (O  ), wfc  2 (l=1 m= 3)
>      state # 281: atom  50 (O  ), wfc  1 (l=0 m= 1)
>      state # 282: atom  50 (O  ), wfc  2 (l=1 m= 1)
>      state # 283: atom  50 (O  ), wfc  2 (l=1 m= 2)
>      state # 284: atom  50 (O  ), wfc  2 (l=1 m= 3)
>      state # 285: atom  51 (O  ), wfc  1 (l=0 m= 1)
>      state # 286: atom  51 (O  ), wfc  2 (l=1 m= 1)
>      state # 287: atom  51 (O  ), wfc  2 (l=1 m= 2)
>      state # 288: atom  51 (O  ), wfc  2 (l=1 m= 3)
>      state # 289: atom  52 (O  ), wfc  1 (l=0 m= 1)
>      state # 290: atom  52 (O  ), wfc  2 (l=1 m= 1)
>      state # 291: atom  52 (O  ), wfc  2 (l=1 m= 2)
>      state # 292: atom  52 (O  ), wfc  2 (l=1 m= 3)
>      state # 293: atom  53 (O  ), wfc  1 (l=0 m= 1)
>      state # 294: atom  53 (O  ), wfc  2 (l=1 m= 1)
>      state # 295: atom  53 (O  ), wfc  2 (l=1 m= 2)
>      state # 296: atom  53 (O  ), wfc  2 (l=1 m= 3)
>      state # 297: atom  54 (O  ), wfc  1 (l=0 m= 1)
>      state # 298: atom  54 (O  ), wfc  2 (l=1 m= 1)
>      state # 299: atom  54 (O  ), wfc  2 (l=1 m= 2)
>      state # 300: atom  54 (O  ), wfc  2 (l=1 m= 3)
>      state # 301: atom  55 (O  ), wfc  1 (l=0 m= 1)
>      state # 302: atom  55 (O  ), wfc  2 (l=1 m= 1)
>      state # 303: atom  55 (O  ), wfc  2 (l=1 m= 2)
>      state # 304: atom  55 (O  ), wfc  2 (l=1 m= 3)
>      state # 305: atom  56 (O  ), wfc  1 (l=0 m= 1)
>      state # 306: atom  56 (O  ), wfc  2 (l=1 m= 1)
>      state # 307: atom  56 (O  ), wfc  2 (l=1 m= 2)
>      state # 308: atom  56 (O  ), wfc  2 (l=1 m= 3)
> 
> ------------------
> 
> As you can see atoms 1, 15,16,17 are missing here also. I tried with
> lsym = .false. also, but it didint work
> 
> 
> -----
> 
> Thanking you in advance!
> 
> Abhishek
> 
> ---
> 
> Dr. Abhishek Mishra
> 
> JNCASR, Bangalore, INDIA
> 
> abhishek_kumar at jncasr.ac.in
> 
>  
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
Paolo Giannozzi <paolo.giannozzi at uniud.it>
DCFA, Univ. Udine




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