<div dir="ltr"><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><a name="OLE_LINK2"></a><a name="OLE_LINK1"><span style="font-family:"times new roman",serif;color:rgb(34,34,34)">Dear all!<span></span></span></a></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif"> <span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif">I am currently trying
to </span><span style="font-family:"times new roman",serif">optimizing
a Pb180Se180 cluster </span><span style="font-family:"times new roman",serif">using </span><span style="font-family:"times new roman",serif"> QE.<span></span></span></p>
<p class="MsoNormal"><span style="font-family:"times new roman",serif">But after 83 iterations
it didn’t get converged.<span></span></span></p>
<p class="MsoNormal"><b><span style="font-family:"times new roman",serif">Input <span></span></span></b></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">calculation='relax',<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
outdir='/staging/op/NAREN_USC/PbSe_360_FINAL_based_Pb68Se68/OUTPUT',<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
prefix='PbSe-360',<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
pseudo_dir='/staging/op/NAREN_USC/PbSe_360_FINAL_based_Pb68Se68/pseudo',<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
verbosity='low',<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">/<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">&SYSTEM<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
ibrav=0,<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
celldm(1)=90.7068539791d0,<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
nat=360,<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
ntyp=2,<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
ecutwfc=30.0d0,<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
ecutrho=120.0d0,<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
input_dft='PBE',<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
occupations='smearing',<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
smearing='gaussian',<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
degauss=0.002000d0,<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">/<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">&ELECTRONS<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
diagonalization='david',<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
mixing_mode='plain',<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
mixing_beta=0.700d0,<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">/<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">&IONS<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">/<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">ATOMIC_SPECIES<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> Pb 207.200000d0 Pb.pbe-hgh.UPF<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> Se 78.960000d0
Se.pbe-hgh.UPF<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">ATOMIC_POSITIONS {alat}<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
Pb 0.4831100000d0 0.4740500000d0 0.4999300000d0<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
Se 0.5190800000d0 0.5278700000d0 0.5981100000d0<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
Se 0.5901900000d0 0.4712600000d0 0.2154800000d0<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">……………………………………………………………….<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">K_POINTS {gamma}<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">CELL_PARAMETERS {alat}<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
1.000000000000d0
0.000000000000d0 0.000000000000d0<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
0.000000000000d0
1.000000000000d0 0.000000000000d0<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif">
0.000000000000d0
0.000000000000d0 1.000000000000d0<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><b><span style="font-size:12pt;font-family:"times new roman",serif">Output<span></span></span></b></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> iteration # 81 ecut=
30.00 Ry beta=0.70<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> Davidson diagonalization with overlap<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> WARNING: 9 eigenvalues not converged in regterg<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> ethr =
4.62E-04, avg # of iterations =
21.0<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> total cpu time spent up to now is 92680.3 secs<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> total energy = 2098.58547221 Ry<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> Harris-Foulkes estimate =
-16225.87153481 Ry<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> estimated scf accuracy <
209398.02191142 Ry<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> iteration # 82 ecut=
30.00 Ry beta=0.70<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> Davidson diagonalization with overlap<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> WARNING: 5 eigenvalues not converged in regterg<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> c_bands:
5 eigenvalues not converged<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> ethr =
4.62E-04, avg # of iterations =
20.0<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> total cpu time spent up to now is 95793.4 secs<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> total energy = 1914.32044477 Ry<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> Harris-Foulkes estimate =
-18801.41916562 Ry<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> estimated scf accuracy <
243341.55571758 Ry<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> iteration # 83 ecut=
30.00 Ry beta=0.70<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> Davidson diagonalization with overlap<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> WARNING:
138 eigenvalues not converged in regterg<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> ethr =
4.62E-04, avg # of iterations = 27.0<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> total cpu time spent up to now is 99442.6 secs<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> total energy = 1659.36438352 Ry<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> Harris-Foulkes estimate =
-15989.48139862 Ry<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"> estimated scf accuracy <
138246.99363207 Ry<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:6pt;line-height:normal"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif">Any comment to help me
getting started is very much appreciated!<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif"> <span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif">Best regards,<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif">Naren<span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif"> <span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">Dr. Narendra Nath
Ghosh</span></b><span style="font-family:"times new roman",serif"><span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">Research Associate</span></b><span style="font-family:"times new roman",serif"><span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">University of Gour
Banga<span></span></span></b></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">Department of
Chemistry</span></b><span style="font-family:"times new roman",serif"><span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">Malda-732102</span></b><span style="font-family:"times new roman",serif"><span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">India</span></b><span style="font-family:"times new roman",serif"><span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">Phone: +919126667601</span></b><span style="font-family:"times new roman",serif"><span></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif"><span> </span></span></p></div>