[Pw_forum] cpmd -cp.evp output -column doubt

Raj kamal rajkamalloyola at gmail.com
Sun Mar 13 06:50:55 CET 2016


   dear experts
in the cpmd calculation i need to plot time vs energy,time vs distance and
temperature vs position of atoms . below attached one of the cp .evp file
.please let me know which is cloumn is time step and temp and energy (5th
column , i red out).

   10  1.70423     0.0    0.0     0.18278     0.18278       0.18278
1.88701      1000.00    0.00 0.00097
    20  0.13816    0.0    0.0   -10.85317   -10.85317   -10.85317
-10.71500   1000.00    0.00 0.00194
    30  0.02840    0.0    0.0   -12.07282   -12.07282   -12.07282
-12.04443   1000.00    0.00 0.00290
    40  0.01493    0.0    0.0   -12.45775   -12.45775   -12.45775
-12.44281   1000.00    0.00 0.00387
    50  0.01292    0.0    0.0   -12.73067   -12.73067   -12.73067
-12.71775   1000.00    0.00 0.00484
    60  0.12958    0.0    0.0   -13.28291   -13.28291   -13.28291
-13.15333   1000.00    0.00 0.00581
    70  0.01782    0.0    0.0   -13.41392   -13.41392   -13.41392
-13.39610   1000.00    0.00 0.00677
    80  0.00190    0.0    0.0   -13.42838   -13.42838   -13.42838
-13.42648   1000.00    0.00 0.00774
    90  0.00016    0.0    0.0   -13.42907   -13.42907   -13.42907
-13.42890   1000.00    0.00 0.00871
   100  0.00005    0.0    0.0   -13.42937   -13.42937   -13.42937
-13.42933   1000.00    0.00 0.00968
   110  0.00152    0.0 2620.4   -13.46880   -13.46880   -13.44284
-13.44132   1000.00    3.46 0.01088
   120  0.00224    0.0 2941.0   -13.51443   -13.51443   -13.48524
-13.48299   1000.00    0.71 0.01209
   130  0.00143    0.0 1581.7   -13.53318   -13.53318   -13.51741
-13.51598   1000.00   -1.18 0.01330
   140  0.00073    0.0  632.3   -13.53987   -13.53987   -13.53351
-13.53278   1000.00   -2.12 0.01451
   150  0.00036    0.0  213.2   -13.54268   -13.54268   -13.54050
-13.54014   1000.00   -2.53 0.01572
   160  0.00018    0.0   64.8   -13.54411   -13.54411   -13.54343
-13.54326   1000.00   -2.70 0.01693
   170  0.00009    0.0   20.7   -13.54491   -13.54491   -13.54468
-13.54460   1000.00   -2.76 0.01814
   180  0.00004    0.0    9.5   -13.54535   -13.54535   -13.54525
-13.54520   1000.00   -2.76 0.01935
   190  0.00002    0.0    6.7   -13.54559   -13.54559   -13.54552
-13.54550   1000.00   -2.75 0.02056
   200  0.00001    0.0    5.3   -13.54572   -13.54572   -13.54566
-13.54565   1000.00   -2.73 0.02177
   210  0.00000    0.0    4.2   -13.54579   -13.54579   -13.54575
-13.54574   1000.00   -2.72 0.02298
   220  0.00000    0.0    3.2   -13.54583   -13.54583   -13.54580
-13.54580   1000.00   -2.70 0.02419
   230  0.00000    0.0    2.5   -13.54587   -13.54587   -13.54584
-13.54584   1000.00   -2.69 0.02540
   240  0.00000    0.0    2.0   -13.54589   -13.54589   -13.54587
-13.54587   1000.00   -2.69 0.02661
   250  0.00000    0.0    1.6   -13.54591   -13.54591   -13.54589
-13.54589   1000.00   -2.68 0.02782
   260  0.00000    0.0    1.3   -13.54593   -13.54593   -13.54591
-13.54591   1000.00   -2.68 0.02903
   270  0.00000    0.0    1.1   -13.54594   -13.54594   -13.54593
-13.54593   1000.00   -2.68 0.03024
   280  0.00000    0.0    1.0   -13.54595   -13.54595   -13.54594
-13.54594   1000.00   -2.68 0.03145
   290  0.00000    0.0    0.8   -13.54596   -13.54596   -13.54596
-13.54596   1000.00   -2.68 0.03265
   300  0.00000    0.0    0.7   -13.54597   -13.54597   -13.54597
-13.54597   1000.00   -2.68 0.03386
   310  0.00005    0.0    0.0   -13.54555   -13.54555   -13.54555
-13.54550   1000.00    0.00 0.03483
   320  0.00001    0.0    0.0   -13.54582   -13.54582   -13.54582
-13.54581   1000.00    0.00 0.03580
   330  0.00000    0.0    0.0   -13.54586   -13.54586   -13.54586
-13.54585   1000.00    0.00 0.03677
   340  0.00000    0.0    0.0   -13.54586   -13.54586   -13.54586
-13.54586   1000.00    0.00 0.03773
   350  0.00000    0.0    0.0   -13.54586   -13.54586   -13.54586
-13.54586   1000.00    0.00 0.03870


-- 
*Best regards,*
*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160313/b9704f76/attachment.html>


More information about the users mailing list