[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).*
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