[CPMD-list] NAN trajectory for 32 water simulation
bala at jncasr.ac.in
bala at jncasr.ac.in
Tue Dec 11 04:06:01 UTC 2007
Dear Chang,
I assume that you have performed a wavefunction optimization prior to
this MD run.
Your timestep (7 a.u.) is somewhat on the high side; however the EMASS
too is large, so this timestep may be ok. A timestep of 4 a.u. or 5
a.u. and a EMASS of 400 or 500 are conservative numbers.
More crucially, you may want to try using the ISOTOPE keyword and
deuterate the hydrogens.
Also, as Axel has pointed out many times on this list, try not to
thermostat the electrons, unless it is absolutely essential. I don't
think that it is necessary for liquid water.
best wishes,
bala
> 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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