[Pw_forum] Fwd: Atoms are missing in the pdos output
Abhishek Mishra
mishralu at gmail.com
Wed May 22 17:00:53 CEST 2013
---------- 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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