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>