<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:΢ÈíÑźÚ
}
--></style></head>
<body class='hmmessage'><div dir='ltr'>
Dear PWSCF users,<br>I am calculating the g-tensor of one Li-transition metal system. The output of the g-tensor is like this :<br>.....................................................<br>End of magnetic susceptibility calculation<br> <br> f-sum rule (1st term):<br> -163.9982 0.0000 0.0000<br> 0.0000 -163.9976 0.0000<br> 0.0000 0.0000 -163.9989<br><br> f-sum rule (2nd term):<br> 0.0000 0.0000 0.0000<br> 0.0000 0.0000 0.0000<br> 0.0000 0.0000 0.0000<br><br> f-sum rule (should be -164.0000):<br> -163.9982 0.0000 0.0000<br> 0.0000 -163.9976 0.0000<br>
0.0000 0.0000 -163.9989<br><br> chi_bare pGv (HH) in paratec units:<br> 15.247363 -0.128226 -0.150738<br> -0.174620 77.802017 0.983695<br> -0.158340 1.028201 56.910815<br><br> 15.247363 0.000000 0.000000<br> 0.000000 77.802017 0.000000<br> 0.000000 0.000000 56.910815<br><br> chi_bare vGv (VV) in paratec units:<br> 20.569049 -0.121267 -0.132098<br> -0.121895 82.351512 1.061838<br> -0.131735 1.059697 60.899850<br><br> 20.569049 0.000000 0.000000<br> 0.000000 82.351512 0.000000<br> 0.000000 0.000000 60.899850<br><br> chi_bare pGv (HH) in 10^{-6} cm^3/mol:<br> 72.4569
0.0000 0.0000<br> 0.0000 369.7225 0.0000<br> 0.0000 0.0000 270.4456<br><br> chi_bare vGv (VV) in 10^{-6} cm^3/mol:<br> 97.7461 0.0000 0.0000<br> 0.0000 391.3421 0.0000<br> 0.0000 0.0000 289.4018<br><br> Contributions to the EPR g-tensor (in ppm): -----------------------------<br> <br> Relativistic mass correction bare : -7437.79<br> Relativistic mass correction gipaw: -3285.47<br> <br> Delta_g SO - bare term:<br> -3408.18 0.00 0.00<br> 0.00 -6188.63 0.00<br> 0.00 0.00 -5178.27<br><br> <br> &
nbsp; Delta_g SO - diamagnetic term:<br> 3489.10 0.07 -0.04<br> 0.07 3405.31 -8.95<br> -0.04 -8.95 3514.10<br><br> <br> Delta_g SO - paragnetic term:<br> 893322.38 -1142.51 65.54<br> -1589.10 1615638.61 16982.30<br> -798.75 15857.81 1375023.81<br><br> <br> Delta_g SOO - a la Paratec:<br> -42274.92 0.00 0.00<br> 0.00 -79289.01 0.00<br> 0.00 0.00 -66047.05<br><br> <br> Delta_g SOO - Eq.(7):<br> -20659.03 0.00 0.00<br> 0.00 -56246.34 -36292.45<br>
0.00 -31854.57 -32554.18<br><br> <br> Delta_g total (SOO a la Paratec): ---------------------------------------<br> 209901.58 6678.24 -723798.49<br> 374655.39 379845.70 4181.30<br> 665.03 -1460104.17 301262.65<br><br> <br> Delta_g total (SOO as in Eq.(7)): ---------------------------------------<br> 215505.25 -285.61 16.38<br> -397.26 386471.42 -4829.77<br> -199.70 -4001.43 332520.55<br><br>---------------------------------------.......<br><br>from the result, it seems that the output of g-tensor is not in its principle axis system. Does it use the same cart. coord as the crystal? (the system I calculated is Orthorhombic P, so the x, y, z axis of cart. coord are a, b, c, respectively<a name="ibrav"></a>). Is it right? I would much appreciate your help.<br><br>Best regards,<br>ys zhang<br><br>School of physics<br>Huazhong university of scicence and technology<br>China<br><br><br> </div></body>
</html>