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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k users and <st2:PersonName w:st="on"><st1:title w:st="on">Prof.</st1:title>
<st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName>, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I repeated the calculation using –fc 0.03 and got the following result<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 1: 0.1190 0.0000 -0.0080<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 2: -0.1080 0.0000 -0.0090<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 3: -0.0050 0.0300 -0.0050<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 4: -0.0020 -0.0240 -0.0030<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 5: 0.0020 0.0000 0.0790<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 6: 0.0140 0.0000 -0.0970<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 7: -0.0050 0.0000 0.0180<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 8: 0.0120 0.0000 -0.0080<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 9: -0.0010 -0.0140 -0.0080<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 10: -0.0060 -0.0020 -0.0020<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 11: 0.0000 0.0000 0.0250<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 12: 0.0020 0.0000 -0.0210<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 13: -0.1100 0.0000 -0.0050<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 14: 0.1070 0.0000 0.0050<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 15: 0.0080 -0.0250 0.0030<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 16: 0.0000 0.0260 0.0050<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 17: 0.0050 0.0000 -0.1250<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces (should be zero) for case 18: -0.0040 0.0000 0.1110<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sum of forces of all displacements: 0.5100 0.1210 0.5370<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>The case.dat file shows the following <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>! Phonon-file by phonon2wien2k from AB2_PHONON.d45<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>! :RKM : MATRIX SIZE 872LOs: 184 RKM= 7.00 WEIGHT= 4.00 PGR:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>! :KPT : NUMBER OF K-POINTS: 1188<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 9.997193 0.000000 0.000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 0.000000 3.068478 0.000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 0.000000 0.000000 8.830979<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 0.3750000 0.0000000 0.2500000 0.0030010 0.0000000 0.0000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 1 A 0.8750000 0.0000000 0.2500000 0.7390 0.0000 -2.4070<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 2 A 0.3750000 0.0000000 0.2500000 -8.3820 0.0000 -2.3540<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 3 A 0.6250000 0.0000000 0.7500000 0.0980 0.0000 2.6420<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 4 A 0.1250000 0.0000000 0.7500000 0.1120 0.0000 2.1900<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 5 A 0.8750000 0.5000000 0.5833333 0.0190 0.0000 19.1500<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 6 A 0.3750000 0.5000000 0.5833333 0.4870 0.0000 19.1400<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 7 A 0.6250000 0.5000000 0.4166667 1.5450 0.0000 -18.1250<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 8 A 0.1250000 0.5000000 0.4166667 1.4110 0.0000 -20.0530<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 9 B 0.6250000 0.5000000 0.0833333 1.9550 0.0000 -32.9730<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 10 B 0.1250000 0.5000000 0.0833333 1.7870 0.0000 -30.8230<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 11 B 0.8750000 0.5000000 0.9166667 0.3670 0.0000 31.8020<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 12 B 0.3750000 0.5000000 0.9166667 -0.0190 0.0000 31.8030<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Please note that the z-component (last column) has a significant force.
Can anybody suggest on how to attack this issue? The supercell taken was 2x1x1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>RMT=2.50 for all atoms was taken. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Thanks and regards <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Suddhasattwa <o:p></o:p></span></font></p>
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