<div dir="ltr"><br><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Abhishek Mishra</b> <span dir="ltr"><<a href="mailto:mishralu@gmail.com">mishralu@gmail.com</a>></span><br>
Date: Wed, May 22, 2013 at 3:56 PM<br>Subject: Atoms are missing in the pdos output<br>To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br><br><br><div dir="ltr"><div>Dear All,</div><div>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.</div>
<div>My input for projwfc.x is --><br>
&inputpp<br> outdir='./tmp'<br> prefix='1'<br> Emin=-50.0, Emax=50.0, DeltaE=0.1<br> ngauss=1, degauss=0.00001<br> /<br>-----<br></div><div>my scf input is<br>&control<br> calculation = 'scf'<br>
restart_mode='from_scratch',<br> prefix='1',<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = '/home/abhisek/pseudo',<br> outdir='./tmp'<br>nstep = 500,<br> /<br>
&system<br> ibrav= 0,<br>celldm(1)=1.889725989,<br> nat=56 , <br>ntyp= 4, <br> ecutwfc =25.0, ecutrho=150.0,<br>occupations = 'smearing',<br> smearing = 'methfessel-paxton' ,<br>
degauss = 0.01 ,<br> <br>/<br> &electrons<br> conv_thr = 1.0D-8,<br> mixing_beta = 0.7 ,<br> diagonalization = 'david' ,<br>/<br> <br>ATOMIC_SPECIES<br>
Ta 180.9479 Ta.pz-hgh.UPF<br> Bi 208.98038 Bi.pz-hgh.UPF<br> Cl 35.4527 Cl.pz-hgh.UPF<br> O 15.9994 O.pz-hgh.UPF<br>ATOMIC_POSITIONS (angstrom)<br>Ta 0.384181124 1.289852850 6.226339569<br>
Bi 0.024617785 3.733310748 3.767838988<br>Bi -0.044651219 0.910363653 10.489171837<br>Bi 0.009526019 3.236146374 8.000223143<br>Bi -0.009341874 1.445483756 1.278529239<br>Cl <a href="tel:2.264444307" target="_blank" value="+12264444307">2.264444307</a> 1.419447032 -0.002501388<br>
O <a href="tel:3.374313756" target="_blank" value="+13374313756">3.374313756</a> <a href="tel:2.072293902" target="_blank" value="+12072293902">2.072293902</a> 9.342137300<br>O 1.109229872 2.051587579 9.377886945<br>
O <a href="tel:3.362771642" target="_blank" value="+13362771642">3.362771642</a> -0.294348578 9.434129120<br>O 1.112754456 4.322841330 9.429664273<br>O <a href="tel:2.244519488" target="_blank" value="+12244519488">2.244519488</a> 3.354460032 7.591766163<br>
O 2.207334032 3.833798633 3.876144213<br>O 1.818741982 4.944223406 5.759286107<br>O 4.090761163 -0.332234448 6.048593167<br>Ta 2.656748241 3.315054498 5.600854533<br>Ta 2.662110344 3.591846614 17.416869450<br>
Ta 0.386771181 1.007978652 18.038702041<br>Bi 2.276580741 0.871644175 8.053198951<br>Bi 2.306508890 1.429998446 19.873903858<br>Bi 0.003189415 3.169549748 15.588397684<br>Bi <a href="tel:2.256805422" target="_blank" value="+12256805422">2.256805422</a> 3.693167707 1.332099393<br>
Bi 2.228120901 3.215448875 13.153629479<br>Bi -0.013469076 1.387316280 22.308665148<br>Bi 2.309676331 1.368200268 3.820604201<br>Bi <a href="tel:2.289213208" target="_blank" value="+12289213208">2.289213208</a> 0.933858051 15.642663827<br>
Bi 0.038924479 3.666955665 19.819567047<br>
Bi 2.234082734 3.157668178 10.542673398<br>Bi <a href="tel:2.266067910" target="_blank" value="+12266067910">2.266067910</a> 3.745678228 22.361813127<br>Bi -0.036878698 0.851766289 13.100287297<br>
Cl -0.043868791 3.181351690 11.824273991<br>Cl -0.014501916 3.719203583 23.643769779<br>
Cl 2.234989397 0.883113846 11.818746417<br>O 1.117360812 4.900010590 2.391908739<br>O 1.090919624 2.005696043 14.208658240<br>O 3.406814506 0.227608512 21.164783146<br>O 3.413996099 0.281267288 2.389990599<br>
O 3.388374192 2.020701926 14.208536787<br>O 1.141413994 4.850451513 21.196566732<br>O 1.127526875 2.533351845 2.478059648<br>O 1.101416777 4.373787992 14.306493074<br>O <a href="tel:3.396365301" target="_blank" value="+13396365301">3.396365301</a> 2.595573510 21.250588384<br>
O 3.411953255 2.550963101 2.442341207<br>O 3.385136342 -0.251696588 14.264997877<br>O 1.143660707 2.580057080 21.249973949<br>O 4.537554722 1.259290316 4.232777891<br>O 4.522859918 1.047507197 16.048911567<br>
O <a href="tel:2.265216325" target="_blank" value="+12265216325">2.265216325</a> 3.564489415 19.411633152<br>O -0.098337760 0.763763082 7.945390989<br>O -0.058776191 1.527716894 19.763669002<br>
O <a href="tel:2.178707254" target="_blank" value="+12178707254">2.178707254</a> <a href="tel:3.064943108" target="_blank" value="+13064943108">3.064943108</a> 15.697651945<br>O 3.147538695 1.735990599 6.273557924<br>
O 3.152065060 0.570038862 18.079098515<br>O 1.819068106 1.969085665 17.595676973<br>O 0.873996509 2.872995634 5.561268045<br>O 0.874502689 4.032655904 17.367833113<br>O 4.093295292 2.636756305 17.882088546<br>
CELL_PARAMETERS (alat= 1.88972599)<br> 4.549146009 0.000548440 0.000708008<br> 0.000472423 4.604885827 0.000463426<br> -0.001974650 -0.002111549 23.640837901<br>K_POINTS {automatic}<br> 5 5 2 0 0 0<br><br>
---------------<br></div><div>while even in the output, pdos file, Ta atoms are not present, some line of o/p of pdos are--><br><br> Program PROJWFC v.4.3.1 starts on 22May2013 at 15:36:28 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br>
in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br> Info: using nr1, nr2, nr3 values from input<br><br> Info: using nr1s, nr2s, nr3s values from input<br><br> Stick Mesh<br> ----------<br> nst = 885, nstw = 181, nsts = 593<br> <a href="http://n.st" target="_blank">n.st</a> n.stw n.sts n.g <a href="http://n.gw" target="_blank">n.gw</a> <a href="http://n.gs" target="_blank">n.gs</a><br>
min 885 181 593 103553 9499 56461<br> max 885 181 593 103553 9499 56461<br> 885 181 593 103553 9499 56461<br><br><br> Gaussian broadening (read from input): ngauss,degauss= 1 0.000010<br>
<br><br> Calling projwave .... <br><br> Atomic states used for projection<br> (read from pseudopotential files):<br><br> state # 1: atom 2 (Bi ), wfc 1 (l=0 m= 1)<br> state # 2: atom 2 (Bi ), wfc 2 (l=1 m= 1)<br>
state # 3: atom 2 (Bi ), wfc 2 (l=1 m= 2)<br> state # 4: atom 2 (Bi ), wfc 2 (l=1 m= 3)<br> state # 5: atom 2 (Bi ), wfc 3 (l=2 m= 1)<br> state # 6: atom 2 (Bi ), wfc 3 (l=2 m= 2)<br>
state # 7: atom 2 (Bi ), wfc 3 (l=2 m= 3)<br>
state # 8: atom 2 (Bi ), wfc 3 (l=2 m= 4)<br> state # 9: atom 2 (Bi ), wfc 3 (l=2 m= 5)<br> state # 10: atom 3 (Bi ), wfc 1 (l=0 m= 1)<br> state # 11: atom 3 (Bi ), wfc 2 (l=1 m= 1)<br>
state # 12: atom 3 (Bi ), wfc 2 (l=1 m= 2)<br>
state # 13: atom 3 (Bi ), wfc 2 (l=1 m= 3)<br> state # 14: atom 3 (Bi ), wfc 3 (l=2 m= 1)<br> state # 15: atom 3 (Bi ), wfc 3 (l=2 m= 2)<br> state # 16: atom 3 (Bi ), wfc 3 (l=2 m= 3)<br>
state # 17: atom 3 (Bi ), wfc 3 (l=2 m= 4)<br>
state # 18: atom 3 (Bi ), wfc 3 (l=2 m= 5)<br> state # 19: atom 4 (Bi ), wfc 1 (l=0 m= 1)<br> state # 20: atom 4 (Bi ), wfc 2 (l=1 m= 1)<br> state # 21: atom 4 (Bi ), wfc 2 (l=1 m= 2)<br>
state # 22: atom 4 (Bi ), wfc 2 (l=1 m= 3)<br>
state # 23: atom 4 (Bi ), wfc 3 (l=2 m= 1)<br> state # 24: atom 4 (Bi ), wfc 3 (l=2 m= 2)<br> state # 25: atom 4 (Bi ), wfc 3 (l=2 m= 3)<br> state # 26: atom 4 (Bi ), wfc 3 (l=2 m= 4)<br>
state # 27: atom 4 (Bi ), wfc 3 (l=2 m= 5)<br>
state # 28: atom 5 (Bi ), wfc 1 (l=0 m= 1)<br> state # 29: atom 5 (Bi ), wfc 2 (l=1 m= 1)<br> state # 30: atom 5 (Bi ), wfc 2 (l=1 m= 2)<br> state # 31: atom 5 (Bi ), wfc 2 (l=1 m= 3)<br>
state # 32: atom 5 (Bi ), wfc 3 (l=2 m= 1)<br>
state # 33: atom 5 (Bi ), wfc 3 (l=2 m= 2)<br> state # 34: atom 5 (Bi ), wfc 3 (l=2 m= 3)<br> state # 35: atom 5 (Bi ), wfc 3 (l=2 m= 4)<br> state # 36: atom 5 (Bi ), wfc 3 (l=2 m= 5)<br>
state # 37: atom 6 (Cl ), wfc 1 (l=0 m= 1)<br>
state # 38: atom 6 (Cl ), wfc 2 (l=1 m= 1)<br> state # 39: atom 6 (Cl ), wfc 2 (l=1 m= 2)<br> state # 40: atom 6 (Cl ), wfc 2 (l=1 m= 3)<br> state # 41: atom 6 (Cl ), wfc 3 (l=2 m= 1)<br>
state # 42: atom 6 (Cl ), wfc 3 (l=2 m= 2)<br>
state # 43: atom 6 (Cl ), wfc 3 (l=2 m= 3)<br> state # 44: atom 6 (Cl ), wfc 3 (l=2 m= 4)<br> state # 45: atom 6 (Cl ), wfc 3 (l=2 m= 5)<br> state # 46: atom 7 (O ), wfc 1 (l=0 m= 1)<br>
state # 47: atom 7 (O ), wfc 2 (l=1 m= 1)<br>
state # 48: atom 7 (O ), wfc 2 (l=1 m= 2)<br> state # 49: atom 7 (O ), wfc 2 (l=1 m= 3)<br> state # 50: atom 8 (O ), wfc 1 (l=0 m= 1)<br> state # 51: atom 8 (O ), wfc 2 (l=1 m= 1)<br>
state # 52: atom 8 (O ), wfc 2 (l=1 m= 2)<br>
state # 53: atom 8 (O ), wfc 2 (l=1 m= 3)<br> state # 54: atom 9 (O ), wfc 1 (l=0 m= 1)<br> state # 55: atom 9 (O ), wfc 2 (l=1 m= 1)<br> state # 56: atom 9 (O ), wfc 2 (l=1 m= 2)<br>
state # 57: atom 9 (O ), wfc 2 (l=1 m= 3)<br>
state # 58: atom 10 (O ), wfc 1 (l=0 m= 1)<br> state # 59: atom 10 (O ), wfc 2 (l=1 m= 1)<br> state # 60: atom 10 (O ), wfc 2 (l=1 m= 2)<br> state # 61: atom 10 (O ), wfc 2 (l=1 m= 3)<br>
state # 62: atom 11 (O ), wfc 1 (l=0 m= 1)<br>
state # 63: atom 11 (O ), wfc 2 (l=1 m= 1)<br> state # 64: atom 11 (O ), wfc 2 (l=1 m= 2)<br> state # 65: atom 11 (O ), wfc 2 (l=1 m= 3)<br> state # 66: atom 12 (O ), wfc 1 (l=0 m= 1)<br>
state # 67: atom 12 (O ), wfc 2 (l=1 m= 1)<br>
state # 68: atom 12 (O ), wfc 2 (l=1 m= 2)<br> state # 69: atom 12 (O ), wfc 2 (l=1 m= 3)<br> state # 70: atom 13 (O ), wfc 1 (l=0 m= 1)<br> state # 71: atom 13 (O ), wfc 2 (l=1 m= 1)<br>
state # 72: atom 13 (O ), wfc 2 (l=1 m= 2)<br>
state # 73: atom 13 (O ), wfc 2 (l=1 m= 3)<br> state # 74: atom 14 (O ), wfc 1 (l=0 m= 1)<br> state # 75: atom 14 (O ), wfc 2 (l=1 m= 1)<br> state # 76: atom 14 (O ), wfc 2 (l=1 m= 2)<br>
state # 77: atom 14 (O ), wfc 2 (l=1 m= 3)<br>
state # 78: atom 18 (Bi ), wfc 1 (l=0 m= 1)<br> state # 79: atom 18 (Bi ), wfc 2 (l=1 m= 1)<br> state # 80: atom 18 (Bi ), wfc 2 (l=1 m= 2)<br> state # 81: atom 18 (Bi ), wfc 2 (l=1 m= 3)<br>
state # 82: atom 18 (Bi ), wfc 3 (l=2 m= 1)<br>
state # 83: atom 18 (Bi ), wfc 3 (l=2 m= 2)<br> state # 84: atom 18 (Bi ), wfc 3 (l=2 m= 3)<br> state # 85: atom 18 (Bi ), wfc 3 (l=2 m= 4)<br> state # 86: atom 18 (Bi ), wfc 3 (l=2 m= 5)<br>
state # 87: atom 19 (Bi ), wfc 1 (l=0 m= 1)<br>
state # 88: atom 19 (Bi ), wfc 2 (l=1 m= 1)<br> state # 89: atom 19 (Bi ), wfc 2 (l=1 m= 2)<br> state # 90: atom 19 (Bi ), wfc 2 (l=1 m= 3)<br> state # 91: atom 19 (Bi ), wfc 3 (l=2 m= 1)<br>
state # 92: atom 19 (Bi ), wfc 3 (l=2 m= 2)<br>
state # 93: atom 19 (Bi ), wfc 3 (l=2 m= 3)<br> state # 94: atom 19 (Bi ), wfc 3 (l=2 m= 4)<br> state # 95: atom 19 (Bi ), wfc 3 (l=2 m= 5)<br> state # 96: atom 20 (Bi ), wfc 1 (l=0 m= 1)<br>
state # 97: atom 20 (Bi ), wfc 2 (l=1 m= 1)<br>
state # 98: atom 20 (Bi ), wfc 2 (l=1 m= 2)<br> state # 99: atom 20 (Bi ), wfc 2 (l=1 m= 3)<br> state # 100: atom 20 (Bi ), wfc 3 (l=2 m= 1)<br> state # 101: atom 20 (Bi ), wfc 3 (l=2 m= 2)<br>
state # 102: atom 20 (Bi ), wfc 3 (l=2 m= 3)<br>
state # 103: atom 20 (Bi ), wfc 3 (l=2 m= 4)<br> state # 104: atom 20 (Bi ), wfc 3 (l=2 m= 5)<br> state # 105: atom 21 (Bi ), wfc 1 (l=0 m= 1)<br> state # 106: atom 21 (Bi ), wfc 2 (l=1 m= 1)<br>
state # 107: atom 21 (Bi ), wfc 2 (l=1 m= 2)<br>
state # 108: atom 21 (Bi ), wfc 2 (l=1 m= 3)<br> state # 109: atom 21 (Bi ), wfc 3 (l=2 m= 1)<br> state # 110: atom 21 (Bi ), wfc 3 (l=2 m= 2)<br> state # 111: atom 21 (Bi ), wfc 3 (l=2 m= 3)<br>
state # 112: atom 21 (Bi ), wfc 3 (l=2 m= 4)<br>
state # 113: atom 21 (Bi ), wfc 3 (l=2 m= 5)<br> state # 114: atom 22 (Bi ), wfc 1 (l=0 m= 1)<br> state # 115: atom 22 (Bi ), wfc 2 (l=1 m= 1)<br> state # 116: atom 22 (Bi ), wfc 2 (l=1 m= 2)<br>
state # 117: atom 22 (Bi ), wfc 2 (l=1 m= 3)<br>
state # 118: atom 22 (Bi ), wfc 3 (l=2 m= 1)<br> state # 119: atom 22 (Bi ), wfc 3 (l=2 m= 2)<br> state # 120: atom 22 (Bi ), wfc 3 (l=2 m= 3)<br> state # 121: atom 22 (Bi ), wfc 3 (l=2 m= 4)<br>
state # 122: atom 22 (Bi ), wfc 3 (l=2 m= 5)<br>
state # 123: atom 23 (Bi ), wfc 1 (l=0 m= 1)<br> state # 124: atom 23 (Bi ), wfc 2 (l=1 m= 1)<br> state # 125: atom 23 (Bi ), wfc 2 (l=1 m= 2)<br> state # 126: atom 23 (Bi ), wfc 2 (l=1 m= 3)<br>
state # 127: atom 23 (Bi ), wfc 3 (l=2 m= 1)<br>
state # 128: atom 23 (Bi ), wfc 3 (l=2 m= 2)<br> state # 129: atom 23 (Bi ), wfc 3 (l=2 m= 3)<br> state # 130: atom 23 (Bi ), wfc 3 (l=2 m= 4)<br> state # 131: atom 23 (Bi ), wfc 3 (l=2 m= 5)<br>
state # 132: atom 24 (Bi ), wfc 1 (l=0 m= 1)<br>
state # 133: atom 24 (Bi ), wfc 2 (l=1 m= 1)<br> state # 134: atom 24 (Bi ), wfc 2 (l=1 m= 2)<br> state # 135: atom 24 (Bi ), wfc 2 (l=1 m= 3)<br> state # 136: atom 24 (Bi ), wfc 3 (l=2 m= 1)<br>
state # 137: atom 24 (Bi ), wfc 3 (l=2 m= 2)<br>
state # 138: atom 24 (Bi ), wfc 3 (l=2 m= 3)<br> state # 139: atom 24 (Bi ), wfc 3 (l=2 m= 4)<br> state # 140: atom 24 (Bi ), wfc 3 (l=2 m= 5)<br> state # 141: atom 25 (Bi ), wfc 1 (l=0 m= 1)<br>
state # 142: atom 25 (Bi ), wfc 2 (l=1 m= 1)<br>
state # 143: atom 25 (Bi ), wfc 2 (l=1 m= 2)<br> state # 144: atom 25 (Bi ), wfc 2 (l=1 m= 3)<br> state # 145: atom 25 (Bi ), wfc 3 (l=2 m= 1)<br> state # 146: atom 25 (Bi ), wfc 3 (l=2 m= 2)<br>
state # 147: atom 25 (Bi ), wfc 3 (l=2 m= 3)<br>
state # 148: atom 25 (Bi ), wfc 3 (l=2 m= 4)<br> state # 149: atom 25 (Bi ), wfc 3 (l=2 m= 5)<br> state # 150: atom 26 (Bi ), wfc 1 (l=0 m= 1)<br> state # 151: atom 26 (Bi ), wfc 2 (l=1 m= 1)<br>
state # 152: atom 26 (Bi ), wfc 2 (l=1 m= 2)<br>
state # 153: atom 26 (Bi ), wfc 2 (l=1 m= 3)<br> state # 154: atom 26 (Bi ), wfc 3 (l=2 m= 1)<br> state # 155: atom 26 (Bi ), wfc 3 (l=2 m= 2)<br> state # 156: atom 26 (Bi ), wfc 3 (l=2 m= 3)<br>
state # 157: atom 26 (Bi ), wfc 3 (l=2 m= 4)<br>
state # 158: atom 26 (Bi ), wfc 3 (l=2 m= 5)<br> state # 159: atom 27 (Bi ), wfc 1 (l=0 m= 1)<br> state # 160: atom 27 (Bi ), wfc 2 (l=1 m= 1)<br> state # 161: atom 27 (Bi ), wfc 2 (l=1 m= 2)<br>
state # 162: atom 27 (Bi ), wfc 2 (l=1 m= 3)<br>
state # 163: atom 27 (Bi ), wfc 3 (l=2 m= 1)<br> state # 164: atom 27 (Bi ), wfc 3 (l=2 m= 2)<br> state # 165: atom 27 (Bi ), wfc 3 (l=2 m= 3)<br> state # 166: atom 27 (Bi ), wfc 3 (l=2 m= 4)<br>
state # 167: atom 27 (Bi ), wfc 3 (l=2 m= 5)<br>
state # 168: atom 28 (Bi ), wfc 1 (l=0 m= 1)<br> state # 169: atom 28 (Bi ), wfc 2 (l=1 m= 1)<br> state # 170: atom 28 (Bi ), wfc 2 (l=1 m= 2)<br> state # 171: atom 28 (Bi ), wfc 2 (l=1 m= 3)<br>
state # 172: atom 28 (Bi ), wfc 3 (l=2 m= 1)<br>
state # 173: atom 28 (Bi ), wfc 3 (l=2 m= 2)<br> state # 174: atom 28 (Bi ), wfc 3 (l=2 m= 3)<br> state # 175: atom 28 (Bi ), wfc 3 (l=2 m= 4)<br> state # 176: atom 28 (Bi ), wfc 3 (l=2 m= 5)<br>
state # 177: atom 29 (Bi ), wfc 1 (l=0 m= 1)<br>
state # 178: atom 29 (Bi ), wfc 2 (l=1 m= 1)<br> state # 179: atom 29 (Bi ), wfc 2 (l=1 m= 2)<br> state # 180: atom 29 (Bi ), wfc 2 (l=1 m= 3)<br> state # 181: atom 29 (Bi ), wfc 3 (l=2 m= 1)<br>
state # 182: atom 29 (Bi ), wfc 3 (l=2 m= 2)<br>
state # 183: atom 29 (Bi ), wfc 3 (l=2 m= 3)<br> state # 184: atom 29 (Bi ), wfc 3 (l=2 m= 4)<br> state # 185: atom 29 (Bi ), wfc 3 (l=2 m= 5)<br> state # 186: atom 30 (Cl ), wfc 1 (l=0 m= 1)<br>
state # 187: atom 30 (Cl ), wfc 2 (l=1 m= 1)<br>
state # 188: atom 30 (Cl ), wfc 2 (l=1 m= 2)<br> state # 189: atom 30 (Cl ), wfc 2 (l=1 m= 3)<br> state # 190: atom 30 (Cl ), wfc 3 (l=2 m= 1)<br> state # 191: atom 30 (Cl ), wfc 3 (l=2 m= 2)<br>
state # 192: atom 30 (Cl ), wfc 3 (l=2 m= 3)<br>
state # 193: atom 30 (Cl ), wfc 3 (l=2 m= 4)<br> state # 194: atom 30 (Cl ), wfc 3 (l=2 m= 5)<br> state # 195: atom 31 (Cl ), wfc 1 (l=0 m= 1)<br> state # 196: atom 31 (Cl ), wfc 2 (l=1 m= 1)<br>
state # 197: atom 31 (Cl ), wfc 2 (l=1 m= 2)<br>
state # 198: atom 31 (Cl ), wfc 2 (l=1 m= 3)<br> state # 199: atom 31 (Cl ), wfc 3 (l=2 m= 1)<br> state # 200: atom 31 (Cl ), wfc 3 (l=2 m= 2)<br> state # 201: atom 31 (Cl ), wfc 3 (l=2 m= 3)<br>
state # 202: atom 31 (Cl ), wfc 3 (l=2 m= 4)<br>
state # 203: atom 31 (Cl ), wfc 3 (l=2 m= 5)<br> state # 204: atom 32 (Cl ), wfc 1 (l=0 m= 1)<br> state # 205: atom 32 (Cl ), wfc 2 (l=1 m= 1)<br> state # 206: atom 32 (Cl ), wfc 2 (l=1 m= 2)<br>
state # 207: atom 32 (Cl ), wfc 2 (l=1 m= 3)<br>
state # 208: atom 32 (Cl ), wfc 3 (l=2 m= 1)<br> state # 209: atom 32 (Cl ), wfc 3 (l=2 m= 2)<br> state # 210: atom 32 (Cl ), wfc 3 (l=2 m= 3)<br> state # 211: atom 32 (Cl ), wfc 3 (l=2 m= 4)<br>
state # 212: atom 32 (Cl ), wfc 3 (l=2 m= 5)<br>
state # 213: atom 33 (O ), wfc 1 (l=0 m= 1)<br> state # 214: atom 33 (O ), wfc 2 (l=1 m= 1)<br> state # 215: atom 33 (O ), wfc 2 (l=1 m= 2)<br> state # 216: atom 33 (O ), wfc 2 (l=1 m= 3)<br>
state # 217: atom 34 (O ), wfc 1 (l=0 m= 1)<br>
state # 218: atom 34 (O ), wfc 2 (l=1 m= 1)<br> state # 219: atom 34 (O ), wfc 2 (l=1 m= 2)<br> state # 220: atom 34 (O ), wfc 2 (l=1 m= 3)<br> state # 221: atom 35 (O ), wfc 1 (l=0 m= 1)<br>
state # 222: atom 35 (O ), wfc 2 (l=1 m= 1)<br>
state # 223: atom 35 (O ), wfc 2 (l=1 m= 2)<br> state # 224: atom 35 (O ), wfc 2 (l=1 m= 3)<br> state # 225: atom 36 (O ), wfc 1 (l=0 m= 1)<br> state # 226: atom 36 (O ), wfc 2 (l=1 m= 1)<br>
state # 227: atom 36 (O ), wfc 2 (l=1 m= 2)<br>
state # 228: atom 36 (O ), wfc 2 (l=1 m= 3)<br> state # 229: atom 37 (O ), wfc 1 (l=0 m= 1)<br> state # 230: atom 37 (O ), wfc 2 (l=1 m= 1)<br> state # 231: atom 37 (O ), wfc 2 (l=1 m= 2)<br>
state # 232: atom 37 (O ), wfc 2 (l=1 m= 3)<br>
state # 233: atom 38 (O ), wfc 1 (l=0 m= 1)<br> state # 234: atom 38 (O ), wfc 2 (l=1 m= 1)<br> state # 235: atom 38 (O ), wfc 2 (l=1 m= 2)<br> state # 236: atom 38 (O ), wfc 2 (l=1 m= 3)<br>
state # 237: atom 39 (O ), wfc 1 (l=0 m= 1)<br>
state # 238: atom 39 (O ), wfc 2 (l=1 m= 1)<br> state # 239: atom 39 (O ), wfc 2 (l=1 m= 2)<br> state # 240: atom 39 (O ), wfc 2 (l=1 m= 3)<br> state # 241: atom 40 (O ), wfc 1 (l=0 m= 1)<br>
state # 242: atom 40 (O ), wfc 2 (l=1 m= 1)<br>
state # 243: atom 40 (O ), wfc 2 (l=1 m= 2)<br> state # 244: atom 40 (O ), wfc 2 (l=1 m= 3)<br> state # 245: atom 41 (O ), wfc 1 (l=0 m= 1)<br> state # 246: atom 41 (O ), wfc 2 (l=1 m= 1)<br>
state # 247: atom 41 (O ), wfc 2 (l=1 m= 2)<br>
state # 248: atom 41 (O ), wfc 2 (l=1 m= 3)<br> state # 249: atom 42 (O ), wfc 1 (l=0 m= 1)<br> state # 250: atom 42 (O ), wfc 2 (l=1 m= 1)<br> state # 251: atom 42 (O ), wfc 2 (l=1 m= 2)<br>
state # 252: atom 42 (O ), wfc 2 (l=1 m= 3)<br>
state # 253: atom 43 (O ), wfc 1 (l=0 m= 1)<br> state # 254: atom 43 (O ), wfc 2 (l=1 m= 1)<br> state # 255: atom 43 (O ), wfc 2 (l=1 m= 2)<br> state # 256: atom 43 (O ), wfc 2 (l=1 m= 3)<br>
state # 257: atom 44 (O ), wfc 1 (l=0 m= 1)<br>
state # 258: atom 44 (O ), wfc 2 (l=1 m= 1)<br> state # 259: atom 44 (O ), wfc 2 (l=1 m= 2)<br> state # 260: atom 44 (O ), wfc 2 (l=1 m= 3)<br> state # 261: atom 45 (O ), wfc 1 (l=0 m= 1)<br>
state # 262: atom 45 (O ), wfc 2 (l=1 m= 1)<br>
state # 263: atom 45 (O ), wfc 2 (l=1 m= 2)<br> state # 264: atom 45 (O ), wfc 2 (l=1 m= 3)<br> state # 265: atom 46 (O ), wfc 1 (l=0 m= 1)<br> state # 266: atom 46 (O ), wfc 2 (l=1 m= 1)<br>
state # 267: atom 46 (O ), wfc 2 (l=1 m= 2)<br>
state # 268: atom 46 (O ), wfc 2 (l=1 m= 3)<br> state # 269: atom 47 (O ), wfc 1 (l=0 m= 1)<br> state # 270: atom 47 (O ), wfc 2 (l=1 m= 1)<br> state # 271: atom 47 (O ), wfc 2 (l=1 m= 2)<br>
state # 272: atom 47 (O ), wfc 2 (l=1 m= 3)<br>
state # 273: atom 48 (O ), wfc 1 (l=0 m= 1)<br> state # 274: atom 48 (O ), wfc 2 (l=1 m= 1)<br> state # 275: atom 48 (O ), wfc 2 (l=1 m= 2)<br> state # 276: atom 48 (O ), wfc 2 (l=1 m= 3)<br>
state # 277: atom 49 (O ), wfc 1 (l=0 m= 1)<br>
state # 278: atom 49 (O ), wfc 2 (l=1 m= 1)<br> state # 279: atom 49 (O ), wfc 2 (l=1 m= 2)<br> state # 280: atom 49 (O ), wfc 2 (l=1 m= 3)<br> state # 281: atom 50 (O ), wfc 1 (l=0 m= 1)<br>
state # 282: atom 50 (O ), wfc 2 (l=1 m= 1)<br>
state # 283: atom 50 (O ), wfc 2 (l=1 m= 2)<br> state # 284: atom 50 (O ), wfc 2 (l=1 m= 3)<br> state # 285: atom 51 (O ), wfc 1 (l=0 m= 1)<br> state # 286: atom 51 (O ), wfc 2 (l=1 m= 1)<br>
state # 287: atom 51 (O ), wfc 2 (l=1 m= 2)<br>
state # 288: atom 51 (O ), wfc 2 (l=1 m= 3)<br> state # 289: atom 52 (O ), wfc 1 (l=0 m= 1)<br> state # 290: atom 52 (O ), wfc 2 (l=1 m= 1)<br> state # 291: atom 52 (O ), wfc 2 (l=1 m= 2)<br>
state # 292: atom 52 (O ), wfc 2 (l=1 m= 3)<br>
state # 293: atom 53 (O ), wfc 1 (l=0 m= 1)<br> state # 294: atom 53 (O ), wfc 2 (l=1 m= 1)<br> state # 295: atom 53 (O ), wfc 2 (l=1 m= 2)<br> state # 296: atom 53 (O ), wfc 2 (l=1 m= 3)<br>
state # 297: atom 54 (O ), wfc 1 (l=0 m= 1)<br>
state # 298: atom 54 (O ), wfc 2 (l=1 m= 1)<br> state # 299: atom 54 (O ), wfc 2 (l=1 m= 2)<br> state # 300: atom 54 (O ), wfc 2 (l=1 m= 3)<br> state # 301: atom 55 (O ), wfc 1 (l=0 m= 1)<br>
state # 302: atom 55 (O ), wfc 2 (l=1 m= 1)<br>
state # 303: atom 55 (O ), wfc 2 (l=1 m= 2)<br> state # 304: atom 55 (O ), wfc 2 (l=1 m= 3)<br> state # 305: atom 56 (O ), wfc 1 (l=0 m= 1)<br> state # 306: atom 56 (O ), wfc 2 (l=1 m= 1)<br>
state # 307: atom 56 (O ), wfc 2 (l=1 m= 2)<br>
state # 308: atom 56 (O ), wfc 2 (l=1 m= 3)<br></div><div>------------------<br></div><div>As you can see atoms 1, 15,16,17 are missing here also. I tried with lsym = .false. also, but it didint work<br><br></div>
<div>-----<br></div><div>Thanking you in advance!<br></div><div>Abhishek<br></div><div>---<br></div><div>Dr. Abhishek Mishra<br></div><div>JNCASR, Bangalore, INDIA<br></div><div><a href="mailto:abhishek_kumar@jncasr.ac.in" target="_blank">abhishek_kumar@jncasr.ac.in</a><br>
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