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