Dear Peram,<div><br></div><div>I am suspecting some imaginary frequencies in .fc file may lead to NaN. Another issue may be not complied correctly. Did you tried the reproduce the result another machine? did you got same error?</div>
<div><br></div><div>Looking to see your mail, it indicate something missing:</div><div>mv: cannot stat `Displacements': No such file or directory<br>equivalent atomic symbols are not found </div><div><br></div><div>be sure these things and let me know.</div>
<div><br></div><div>Best </div><div>Sanjeev</div><div><br><br><div class="gmail_quote">2013/5/28 Peram sreenivasa reddy <span dir="ltr"><<a href="mailto:peramsreenivas@gmail.com" target="_blank">peramsreenivas@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Users,<br><br> While i am doing QHA calculations I am not able to get mean square displacements and in case.QHA.out file NaN values are coming in F_vibration and entropy places. While running it is showing as below..<br>
<br>forrtl: severe (24): end-of-file during read, unit 5, file stdin<br>Image PC Routine Line Source <br>Mean_square_displ 000000000047D58D Unknown Unknown Unknown<br>
Mean_square_displ 000000000047C095 Unknown Unknown Unknown<br>Mean_square_displ 0000000000434CF0 Unknown Unknown Unknown<br>Mean_square_displ 000000000040537F Unknown Unknown Unknown<br>
Mean_square_displ 0000000000404BB2 Unknown Unknown Unknown<br>Mean_square_displ 000000000041A24C Unknown Unknown Unknown<br>Mean_square_displ 0000000000401349 Unknown Unknown Unknown<br>
Mean_square_displ 00000000004011CC Unknown Unknown Unknown<br>Mean_square_displ 0000000000488554 Unknown Unknown Unknown<br>Mean_square_displ 00000000004010A1 Unknown Unknown Unknown<br>
mv: cannot stat `Displacements': No such file or directory<br>equivalent atomic symbols are not found <br>forrtl: severe (24): end-of-file during read, unit 5, file stdin<br>Image PC Routine Line Source <br>
Mean_square_displ 000000000047D58D Unknown Unknown Unknown<br>Mean_square_displ 000000000047C095 Unknown Unknown Unknown<br>Mean_square_displ 0000000000434CF0 Unknown Unknown Unknown<br>
Mean_square_displ 000000000040537F Unknown Unknown Unknown<br>Mean_square_displ 0000000000404BB2 Unknown Unknown Unknown<br>Mean_square_displ 000000000041A24C Unknown Unknown Unknown<br>
Mean_square_displ 0000000000401349 Unknown Unknown Unknown<br>Mean_square_displ 00000000004011CC Unknown Unknown Unknown<br>Mean_square_displ 0000000000488554 Unknown Unknown Unknown<br>
Mean_square_displ 00000000004010A1 Unknown Unknown Unknown<br>mv: cannot stat `Displacements': No such file or directory<br> ndiv from file === 343<br> ndiv=== 343<br> 5.00 12.04392410 0.00783003 NaN NaN<br>
10.00 12.04392410 0.00783003 NaN NaN<br> 15.00 12.04392410 0.00783003 NaN NaN<br> 20.00 12.04392410 0.00783003 NaN NaN<br> 25.00 12.04392410 0.00783003 NaN NaN<br>
30.00 12.04392410 0.00783003 NaN NaN<br> 35.00 12.04392410 0.00783003 NaN NaN<br> 40.00 12.04392410 0.00783003 NaN NaN<br> 45.00 12.04392410 0.00783003 NaN NaN<br>
50.00 12.04392410 0.00783003 NaN NaN<br> 55.00 12.04392410 0.00783003 NaN NaN<br> 60.00 12.04392410 0.00783003 NaN NaN<br> 65.00 12.04392410 0.00783003 NaN NaN<br>
70.00 12.04392410 0.00783003 NaN NaN<br> 75.00 12.04392410 0.00783003 NaN NaN<br> 80.00 12.04392410 0.00783003 NaN NaN<br> 85.00 12.04392410 0.00783003 NaN NaN<br>
90.00 12.04392410 0.00783003 NaN NaN<br> 95.00 12.04392410 0.00783003 NaN NaN<br> 100.00 12.04392410 0.00783003 NaN NaN<br> 105.00 12.04392410 0.00783003 NaN NaN<br>
110.00 12.04392410 0.00783003 NaN NaN<br> 115.00 12.04392410 0.00783003 NaN NaN<br> 120.00 12.04392410 0.00783003 NaN NaN<br> 125.00 12.04392410 0.00783003 NaN NaN<br>
130.00 12.04392410 0.00783003 NaN NaN<br> 135.00 12.04392410 0.00783003 NaN NaN<br> 140.00 12.04392410 0.00783003 NaN NaN<br> 145.00 12.04392410 0.00783003 NaN NaN<br>
150.00 12.04392410 0.00783003 NaN NaN<br> 155.00 12.04392410 0.00783003 NaN NaN<br> 160.00 12.04392410 0.00783003 NaN NaN<br> 165.00 12.04392410 0.00783003 NaN NaN<br>
170.00 12.04392410 0.00783003 NaN NaN<br> 175.00 12.04392410 0.00783003 NaN NaN<br> 180.00 12.04392410 0.00783003 NaN NaN<br> 185.00 12.04392410 0.00783003 NaN NaN<br>
190.00 12.04392410 0.00783003 NaN NaN<br> 195.00 12.04392410 0.00783003 NaN NaN<br> 200.00 12.04392410 0.00783003 NaN NaN<br> 205.00 12.04392410 0.00783003 NaN NaN<br>
210.00 12.04392410 0.00783003 NaN NaN<br> 215.00 12.04392410 0.00783003 NaN NaN<br> 220.00 12.04392410 0.00783003 NaN NaN<br> 225.00 12.04392410 0.00783003 NaN NaN<br>
230.00 12.04392410 0.00783003 NaN NaN<br> 235.00 12.04392410 0.00783003 NaN NaN<br> 240.00 12.04392410 0.00783003 NaN NaN<br> 245.00 12.04392410 0.00783003 NaN NaN<br>
250.00 12.04392410 0.00783003 NaN NaN<br> 255.00 12.04392410 0.00783003 NaN NaN<br> 260.00 12.04392410 0.00783003 NaN NaN<br> 265.00 12.04392410 0.00783003 NaN NaN<br>
270.00 12.04392410 0.00783003 NaN NaN<br> 275.00 12.04392410 0.00783003 NaN NaN<br> 280.00 12.04392410 0.00783003 NaN NaN<br> 285.00 12.04392410 0.00783003 NaN NaN<br>
290.00 12.04392410 0.00783003 NaN NaN<br> 295.00 12.04392410 0.00783003 NaN NaN<br> 300.00 12.04392410 0.00783003 NaN NaN<br> 305.00 12.04392410 0.00783003 NaN NaN<br>
310.00 12.04392410 0.00783003 NaN NaN<br> 315.00 12.04392410 0.00783003 NaN NaN<br> 320.00 12.04392410 0.00783003 NaN NaN<br> 325.00 12.04392410 0.00783003 NaN NaN<br>
330.00 12.04392410 0.00783003 NaN NaN<br> 335.00 12.04392410 0.00783003 NaN NaN<br> 340.00 12.04392410 0.00783003 NaN NaN<br> 345.00 12.04392410 0.00783003 NaN NaN<br>
350.00 12.04392410 0.00783003 NaN NaN<br> 355.00 12.04392410 0.00783003 NaN NaN<br> 360.00 12.04392410 0.00783003 NaN NaN<br> 365.00 12.04392410 0.00783003 NaN NaN<br>
370.00 12.04392410 0.00783003 NaN NaN<br> 375.00 12.04392410 0.00783003 NaN NaN<br> 380.00 12.04392410 0.00783003 NaN NaN<br> 385.00 12.04392410 0.00783003 NaN NaN<br>
390.00 12.04392410 0.00783003 NaN NaN<br> 395.00 12.04392410 0.00783003 NaN NaN<br> 400.00 12.04392410 0.00783003 NaN NaN<br> 405.00 12.04392410 0.00783003 NaN NaN<br>
410.00 12.04392410 0.00783003 NaN NaN<br> 415.00 12.04392410 0.00783003 NaN NaN<br> 420.00 12.04392410 0.00783003 NaN NaN<br> 425.00 12.04392410 0.00783003 NaN NaN<br>
430.00 12.04392410 0.00783003 NaN NaN<br> 435.00 12.04392410 0.00783003 NaN NaN<br> 440.00 12.04392410 0.00783003 NaN NaN<br> 445.00 12.04392410 0.00783003 NaN NaN<br>
450.00 12.04392410 0.00783003 NaN NaN<br> 455.00 12.04392410 0.00783003 NaN NaN<br> 460.00 12.04392410 0.00783003 NaN NaN<br> 465.00 12.04392410 0.00783003 NaN NaN<br>
470.00 12.04392410 0.00783003 NaN NaN<br> 475.00 12.04392410 0.00783003 NaN NaN<br> 480.00 12.04392410 0.00783003 NaN NaN<br> 485.00 12.04392410 0.00783003 NaN NaN<br>
490.00 12.04392410 0.00783003 NaN NaN<br> 495.00 12.04392410 0.00783003 NaN NaN<br> 500.00 12.04392410 0.00783003 NaN NaN<br> 505.00 12.04392410 0.00783003 NaN NaN<br>
510.00 12.04392410 0.00783003 NaN NaN<br> 515.00 12.04392410 0.00783003 NaN NaN<br> 520.00 12.04392410 0.00783003 NaN NaN<br> 525.00 12.04392410 0.00783003 NaN NaN<br>
530.00 12.04392410 0.00783003 NaN NaN<br> 535.00 12.04392410 0.00783003 NaN NaN<br> 540.00 12.04392410 0.00783003 NaN NaN<br> 545.00 12.04392410 0.00783003 NaN NaN<br>
550.00 12.04392410 0.00783003 NaN NaN<br> 555.00 12.04392410 0.00783003 NaN NaN<br> 560.00 12.04392410 0.00783003 NaN NaN<br> 565.00 12.04392410 0.00783003 NaN NaN<br>
570.00 12.04392410 0.00783003 NaN NaN<br> 575.00 12.04392410 0.00783003 NaN NaN<br> 580.00 12.04392410 0.00783003 NaN NaN<br> 585.00 12.04392410 0.00783003 NaN NaN<br>
590.00 12.04392410 0.00783003 NaN NaN<br> 595.00 12.04392410 0.00783003 NaN NaN<br> 600.00 12.04392410 0.00783003 NaN NaN<br> 605.00 12.04392410 0.00783003 NaN NaN<br>
610.00 12.04392410 0.00783003 NaN NaN<br> 615.00 12.04392410 0.00783003 NaN NaN<br> 620.00 12.04392410 0.00783003 NaN NaN<br> 625.00 12.04392410 0.00783003 NaN NaN<br>
630.00 12.04392410 0.00783003 NaN NaN<br> 635.00 12.04392410 0.00783003 NaN NaN<br> 640.00 12.04392410 0.00783003 NaN NaN<br> 645.00 12.04392410 0.00783003 NaN NaN<br>
650.00 12.04392410 0.00783003 NaN NaN<br> 655.00 12.04392410 0.00783003 NaN NaN<br> 660.00 12.04392410 0.00783003 NaN NaN<br> 665.00 12.04392410 0.00783003 NaN NaN<br>
670.00 12.04392410 0.00783003 NaN NaN<br> 675.00 12.04392410 0.00783003 NaN NaN<br> 680.00 12.04392410 0.00783003 NaN NaN<br> 685.00 12.04392410 0.00783003 NaN NaN<br>
690.00 12.04392410 0.00783003 NaN NaN<br> 695.00 12.04392410 0.00783003 NaN NaN<br> 700.00 12.04392410 0.00783003 NaN NaN<br> 705.00 12.04392410 0.00783003 NaN NaN<br>
710.00 12.04392410 0.00783003 NaN NaN<br> 715.00 12.04392410 0.00783003 NaN NaN<br> 720.00 12.04392410 0.00783003 NaN NaN<br> 725.00 12.04392410 0.00783003 NaN NaN<br>
730.00 12.04392410 0.00783003 NaN NaN<br> 735.00 12.04392410 0.00783003 NaN NaN<br> 740.00 12.04392410 0.00783003 NaN NaN<br> 745.00 12.04392410 0.00783003 NaN NaN<br>
750.00 12.04392410 0.00783003 NaN NaN<br> 755.00 12.04392410 0.00783003 NaN NaN<br> 760.00 12.04392410 0.00783003 NaN NaN<br> 765.00 12.04392410 0.00783003 NaN NaN<br>
770.00 12.04392410 0.00783003 NaN NaN<br> 775.00 12.04392410 0.00783003 NaN NaN<br> 780.00 12.04392410 0.00783003 NaN NaN<br> 785.00 12.04392410 0.00783003 NaN NaN<br>
790.00 12.04392410 0.00783003 NaN NaN<br> 795.00 12.04392410 0.00783003 NaN NaN<br> 800.00 12.04392410 0.00783003 NaN NaN<br> 805.00 12.04392410 0.00783003 NaN NaN<br>
810.00 12.04392410 0.00783003 NaN NaN<br> 815.00 12.04392410 0.00783003 NaN NaN<br> 820.00 12.04392410 0.00783003 NaN NaN<br> 825.00 12.04392410 0.00783003 NaN NaN<br>
830.00 12.04392410 0.00783003 NaN NaN<br> 835.00 12.04392410 0.00783003 NaN NaN<br> 840.00 12.04392410 0.00783003 NaN NaN<br> 845.00 12.04392410 0.00783003 NaN NaN<br>
850.00 12.04392410 0.00783003 NaN NaN<br> 855.00 12.04392410 0.00783003 NaN NaN<br> 860.00 12.04392410 0.00783003 NaN NaN<br> 865.00 12.04392410 0.00783003 NaN NaN<br>
870.00 12.04392410 0.00783003 NaN NaN<br> 875.00 12.04392410 0.00783003 NaN NaN<br> 880.00 12.04392410 0.00783003 NaN NaN<br> 885.00 12.04392410 0.00783003 NaN NaN<br>
890.00 12.04392410 0.00783003 NaN NaN<br> 895.00 12.04392410 0.00783003 NaN NaN<br> 900.00 12.04392410 0.00783003 NaN NaN<br> 905.00 12.04392410 0.00783003 NaN NaN<br>
910.00 12.04392410 0.00783003 NaN NaN<br> 915.00 12.04392410 0.00783003 NaN NaN<br> 920.00 12.04392410 0.00783003 NaN NaN<br> 925.00 12.04392410 0.00783003 NaN NaN<br>
930.00 12.04392410 0.00783003 NaN NaN<br> 935.00 12.04392410 0.00783003 NaN NaN<br> 940.00 12.04392410 0.00783003 NaN NaN<br> 945.00 12.04392410 0.00783003 NaN NaN<br>
950.00 12.04392410 0.00783003 NaN NaN<br> 955.00 12.04392410 0.00783003 NaN NaN<br> 960.00 12.04392410 0.00783003 NaN NaN<br> 965.00 12.04392410 0.00783003 NaN NaN<br>
970.00 12.04392410 0.00783003 NaN NaN<br> 975.00 12.04392410 0.00783003 NaN NaN<br> 980.00 12.04392410 0.00783003 NaN NaN<br> 985.00 12.04392410 0.00783003 NaN NaN<br>
990.00 12.04392410 0.00783003 NaN NaN<br> 995.00 12.04392410 0.00783003 NaN NaN<br> 1000.00 12.04392410 0.00783003 NaN NaN<br>Phonon DOS and Quasiharmonic calculations have finished.<br>
Now you can analyse these data using Gnuplot or xmgrace<br>Enjoy!<br> Can any one give solution to my problem...<br><br>thank you in advance....<br>
<br>_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div><span style="font-size:13px;font-family:Tahoma">With Best Regards,</span></div>
<div><span style="font-size:13px;font-family:Tahoma"><br></span></div><div><span style="font-size:13px;font-family:Tahoma">------------------------------</span><span style="font-size:13px;font-family:Tahoma">------</span></div>
<div><div style="font-family:Tahoma;font-size:13px"><div style="font-size:13px"><div style="font-size:13px">Dr. Sanjeev Kumar Gupta<br>Fulbright Post-Doctoral Scholar<br>Dept. of Physics<br><span style="color:rgb(68,68,68);font-family:'Trebuchet MS',Geneva,sans-serif;line-height:19.49652862548828px;text-align:justify;background-color:rgb(255,255,255)">Michigan Technological University </span><br>
<span style="font-size:13px;color:rgb(68,68,68);font-family:'Trebuchet MS',Geneva,sans-serif;line-height:19.5px;text-align:justify;background-color:rgb(255,255,255)">1400 Townsend Drive, </span><span style="font-size:13px;color:rgb(68,68,68);font-family:'Trebuchet MS',Geneva,sans-serif;line-height:19.5px;text-align:justify;background-color:rgb(255,255,255)">Houghton </span><br style="font-size:13px;margin:0px;padding:0px;color:rgb(68,68,68);font-family:'Trebuchet MS',Geneva,sans-serif;line-height:19.5px;text-align:justify;background-color:rgb(255,255,255)">
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