[CPMD-list] NAN trajectory for 32 water simulation
Chang Y. Won
won2 at uiuc.edu
Mon Dec 10 04:11:30 UTC 2007
Dear CPMD users,
I'm running CPMD with 32 water for a test case.
I get NAN in TRAJEC.xyz for my water simulation. I found some posting about NAN problem in the CPMD mailing-list. My case is little different. Now I'm trying to follow published work: JCP 120, 300 (2004). Since the paper didn't specify temperature coupling, I took Nose-hoover parameters from JPCB 108, 12990 (2004).
I don't know why I'm getting NAN.
Please help me if anyone knows. Thanks a lot in advance!
Chang
Here is my input file.
&CPMD
MOLECULAR DYNAMICS CP
RESTART WAVEFUNCTION COORDINATES LATEST
TRAJECTORY XYZ
TEMPERATURE
300
TIMESTEP
7.0
MAXSTEP
100
EMASS
760
NOSE IONS
298 2000
NOSE ELECTRONS
0.04 10000
&END
&DFT
FUNCTIONAL BLYP
&END
&SYSTEM
SYMMETRY
1
CELL
18.6251 1.0 1.0 0 0 0
CUTOFF
80.0
&END
&ATOMS
*O_GO_BLYP.psp KLEINMAN-BYLANDER
LMAX=P
32
0.3590 6.9542 12.2265
2.8157 13.2848 13.5493
12.9446 0.4913 12.5667
11.4517 18.2170 2.3244
11.3006 13.7761 5.1023
0.0945 7.7479 4.8377
1.0393 13.2470 8.1069
10.3935 3.7039 16.7241
7.2188 13.2281 9.0707
17.4233 9.5053 16.9886
10.1856 1.2094 9.6754
10.6014 4.1952 3.0425
13.3226 1.2094 6.9542
10.6958 10.1478 16.3461
4.2141 9.9211 5.1967
13.8328 11.9809 1.4740
5.8015 1.1905 11.6785
0.6992 14.4753 18.2548
6.0282 15.3068 17.9335
6.4062 9.6187 0.3779
15.4013 10.8092 6.1416
8.9384 9.4486 3.6094
5.9715 16.1572 5.8393
1.5685 5.1401 0.6803
17.0642 1.6252 2.5133
4.9700 6.1605 13.6060
17.3099 17.1965 5.4991
1.3606 3.1369 6.0093
4.5164 6.1416 8.4849
11.2250 14.0785 12.3210
16.2327 18.0658 16.2705
8.0880 8.0124 9.8266
*H_MT_BLYP.psp
LMAX=S
64
-1.1905 7.7668 12.9635
-0.1701 5.5747 11.0360
3.8928 14.7588 13.0769
1.6819 13.7761 14.9855
14.2485 0.1890 13.8895
11.5651 1.5685 13.2848
11.5840 19.8043 1.3039
12.3210 18.4626 3.9873
11.7541 15.0800 3.8172
9.8266 14.3997 6.1227
-1.3606 8.3904 5.8582
-0.5480 6.7841 3.3448
1.5307 13.1714 9.9211
-0.5669 12.2832 7.8424
10.2990 3.6094 18.6138
10.4313 5.5180 16.1761
8.0691 11.5273 9.0140
5.4424 13.0202 9.6943
16.9508 9.3352 15.1745
18.3303 7.9557 17.5745
8.6549 1.2283 10.7714
10.2423 2.7779 8.6360
11.3195 2.6078 3.7417
8.9384 4.5542 3.8739
13.0580 1.3417 8.8250
14.9099 0.2457 6.6140
10.9226 11.3950 14.9477
11.5651 10.7903 17.9146
4.4598 8.3337 6.2172
3.6661 11.3195 6.3306
14.9477 11.4895 0.0378
13.3037 13.7950 1.2661
5.5936 2.9669 12.3021
5.7070 0.0000 13.1336
0.9827 14.8721 20.0689
0.1323 12.6801 18.0847
7.7857 15.9871 18.0280
5.9148 13.7005 18.9162
5.4235 8.0502 0.0567
7.8613 9.7132 -0.8315
15.5335 9.1274 5.2723
13.6249 11.4517 5.9904
10.0911 10.9604 3.6850
7.1432 10.0344 3.7417
4.3464 15.5713 6.6329
5.8959 15.8926 3.9684
1.4740 5.1212 2.5700
0.0000 4.3653 -0.0378
18.0280 1.6441 0.8882
18.1225 0.8315 3.8550
3.4771 7.1243 12.9635
4.7999 5.8770 15.4580
18.5004 17.9146 4.2141
18.0658 15.6280 6.2361
1.0393 4.7054 4.9889
3.0614 2.4377 5.5936
5.7448 4.7432 8.2770
4.8944 7.0865 10.0722
12.1698 15.6847 11.9620
9.5620 14.1163 11.4139
17.2532 16.7619 17.1776
15.6280 19.3697 17.5178
8.6549 6.6518 8.6549
7.3510 7.2565 11.3950
&END
Chang Yeon Won
-------------------------------------------------------------------------
Grad. Res. Asst. (Ph.D Candidate)
Computational MEMS/Nano Lab
3213 Beckman Institute
University of Illinois at Urbana-Champaign
405 N. Mathews Avenue
Urbana, IL 61801 Office (217)244-1964
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