drastic change in pressure on changing smoothing
Ambuj Tiwari
ambu... at gmail.com
Wed Nov 25 12:49:35 UTC 2015
Dear All,
I am running a NVT MD simulation on bulkwater(64 water molecules) . The
problem is related to pressure calculation.
I was calculating the pressure for the system and found highly negative
values(in order of -25000) and then I switched all the parameters one by
one and eventually found out that on changing smoothing from XC_SMOOTH_RHO
NN10 to USE_FINER_GRID it came down to less negative values(-5000). Is this
some kind of bug in the program or more fundamental problem.
I am attaching the input file and bottom of .ener .stress file here.
Regards,
Ambuj
*'input file 1'*
<https://en.wikipedia.org/wiki/Car%E2%80%93Parrinello_molecular_dynamics#cite_note-3>
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
PARAMETER_FILE_NAME /home/ensing/BASIS_SET/dftd3.dat
REFERENCE_FUNCTIONAL BLYP
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_GRID
* XC_SMOOTH_RHO NN10 XC_DERIV SPLINE2_SMOOTH*
&END XC_GRID
&END XC
*'input file 2'*
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
PARAMETER_FILE_NAME /home/ensing/BASIS_SET/dftd3.dat
REFERENCE_FUNCTIONAL BLYP
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_GRID
* USE_FINER_GRID *
&END XC_GRID
&END XC
*'*.ener 1'*
* 163298 81649.000000 0.295424393 325.610938118
-1101.039478079 -1100.781654417 22.112000000 163299
81649.500000 0.294462120 324.550339188
-1101.039370784 -1100.781669902 22.078000000 163300
81650.000000 0.294961268 325.100490947
-1101.040473093 -1100.781725319 25.159000000 163301
81650.500000 0.296162908 326.424914893
-1101.042161493 -1100.781750771 22.115700000 163302
81651.000000 0.298814382 329.347317264
-1101.044236790 -1100.781694623 22.139200000 163303
81651.500000 0.301128239 331.897603891
-1101.047561646 -1100.781602129 24.739700000 163304
81652.000000 0.307044448 338.418332848
-1101.053434140 -1100.781587012 24.682400000 163305
81652.500000 0.316425516 348.757961573
-1101.061982016 -1100.781699977 22.044200000 163306
81653.000000 0.327014965 360.429442967
-1101.071396202 -1100.781872287 22.101900000*
*'*.ener 2' 91 45.500000 0.316250053
348.564569099 -1102.663360533 -1102.332927916
65.288200000 92 46.000000 0.315037265
347.227857880 -1102.661696314 -1102.332913105
65.190400000 93 46.500000 0.314019534
346.106135819 -1102.660798344 -1102.332914267
65.276700000 94 47.000000 0.314010873
346.096588928 -1102.660760313 -1102.332937169
65.315200000 95 47.500000 0.315000947
347.187829574 -1102.661384548 -1102.332972600
65.163300000 96 48.000000 0.315886554
348.163928325 -1102.662099658 -1102.333054612
65.248800000 97 48.500000 0.315298803
347.516120600 -1102.661788013 -1102.333132240
65.120100000 98 49.000000 0.313543746
345.581730970 -1102.659461626 -1102.333136220
65.202000000 99 49.500000 0.309178417
340.770351269 -1102.655147713 -1102.333068024
63.328600000 100 50.000000 0.304077471
335.148189283 -1102.649908792 -1102.332978856
64.191200000
'*.stress 1'*
163294 81647.000 -23587.6933211956 2342.2050511699
-2620.1253216644 2342.2050511699 -23228.0050606190
3414.1775796133 -2620.1253216644 3414.1775796133 -20169.0313283565
163295 81647.500 -22389.3419955310 1849.7028598497
-2508.5434330934 1849.7028598497 -24356.6599768539
2800.7048436858 -2508.5434330934 2800.7048436858 -22725.6161101663
163296 81648.000 -21214.9735696668 1148.0699336617
-2218.3871712667 1148.0699336617 -25144.9624318558
1975.3590510643 -2218.3871712667 1975.3590510643 -24795.3384458679
163297 81648.500 -20309.0216433928 302.8654094409
-1803.1704603762 302.8654094409 -25394.9473522949
996.8049404043 -1803.1704603762 996.8049404043 -26162.6367896449
163298 81649.000 -19855.8176878975 -598.7972734722
-1300.5824885129 -598.7972734722 -24999.8852946563
-79.5868061270 -1300.5824885129 -79.5868061270 -26686.2571452786
163299 81649.500 -19956.2226579495 -1461.2946422884
-742.0897491587 -1461.2946422884 -24019.8747323228
-1206.1348202948 -742.0897491587 -1206.1348202948 -26376.7375359960
163300 81650.000 -20534.1679738551 -2200.5578986806
-164.8658164621 -2200.5578986806 -22584.1267162156
-2322.5467222548 -164.8658164621 -2322.5467222548 -25268.9877352706
163301 81650.500 -21452.3785466678 -2746.9001879179
376.2080784084 -2746.9001879179 -20951.8376784856
-3338.3737161118 376.2080784084 -3338.3737161118 -23492.0302819538
*'*.stress 2'*
83 41.500 14620.6789775920 1631.8725215074
2233.0775150043 1631.8725215074 6922.5364171994
1568.9298877547 2233.0775150043 1568.9298877547 4863.0813795099
84 42.000 13465.9504463874 1646.6798565162
1742.3968878509 1646.6798565162 7528.7642280447
1356.1689695128 1742.3968878509 1356.1689695128 3678.0979512013
85 42.500 11929.6829243335 1557.1878823967
1189.8285351507 1557.1878823967 7536.6702267556
906.2538614813 1189.8285351507 906.2538614813 2706.1024195638
86 43.000 10242.7023865733 1377.0907756499
607.2431768383 1377.0907756499 6953.6306436901
280.8453243292 607.2431768383 280.8453243292 2111.5249630222
87 43.500 8704.9333307887 1111.3766575987
27.5775490784 1111.3766575987 5939.0119410377
-388.5800033232 27.5775490784 -388.5800033232 2026.3208988151
88 44.000 7481.3245836153 770.0630298266
-494.3356330308 770.0630298266 4626.9158749281
-951.4354212867 -494.3356330308 -951.4354212867 2390.6634657579
89 44.500 6663.8847520724 360.1790480556
-890.4213349779 360.1790480556 3225.2634082928
-1279.9170414956 -890.4213349779 -1279.9170414956 3064.5349399335
90 45.000 6254.7640395386 -100.7086327357
-1091.1835737339 -100.7086327357 1954.1849838233
-1309.6032354774 -1091.1835737339 -1309.6032354774 3839.7803365830
91 45.500 6155.5011736691 -574.1695321638
-1051.6467240489 -574.1695321638 957.4978282879
-1053.9528084102 -1051.6467240489 -1053.9528084102 4443.4869908843
92 46.000 6285.5912946027 -1016.5428590808
-783.4044479712 -1016.5428590808 376.4627244754
-574.9649194818 -783.4044479712 -574.9649194818 4722.8910330993
93 46.500 6504.7623119346 -1380.8418795540
-361.7805767782 -1380.8418795540 216.2588001339
37.9199806709 -361.7805767782 37.9199806709 4578.5854391507
94 47.000 6695.7329680208 -1630.3118660115
95.8727981760 -1630.3118660115 437.0880477724
702.9749077441 95.8727981760 702.9749077441 4059.5915440691
Thanks in advance!
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