[DFTB-Plus-User] Operation failed! during Geometry optimisation
Faruq, Muhammad
MAF2MPO at bolton.ac.uk
Wed Feb 17 18:09:38 CET 2016
Dear All
I am having a problem during geometry optimisation of Pd5Si. MD calculation is running ok on the same server. Please suggest me what to do?
Thanks
Muhammad Faruq
University of Bolton
Problems :
Total Energy: -751.2683279628 H
Total Mermin free energy: -751.2902384375 H
Volume: 0.445761E+05 au^3
Pressure: 0.451047E-02 au 0.132703E+12 Pa
Maximal force component: 0.300445E+02
>> Charges saved for restart in charges.bin
********************************************************************************
** Geometry step: 48
********************************************************************************
Operation failed!
Operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 2008
Operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 2008
ppotrf in scalafx_ppotrf_dreal
Info: 2008
Operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 2008
Total time: 46314 sec
HSD file
Geometry = GenFormat {
<<< Pd5Si.gen
}
Driver = ConjugateGradient {
MaxSteps = 10000
OutputPrefix = "Pd5Si_geo"
}
Hamiltonian = DFTB {
SCC = Yes
MaxAngularMomentum = {
Pd = "d"
Si = "d"
}
Filling = Fermi {
Temperature [Kelvin] = 300
}
SlaterKosterFiles = Type2FileNames {
Prefix = "/home/maf2mpo/FAST_cal_Others/DFTB+/sk/Pd-Si SK_par/"
Separator = "-"
Suffix = ".skf"
}
KPointsAndWeights = {
0.0 0.0 0.0 1.0
}
ReadInitialCharges = No
}
Options = {
WriteEigenvectors = No
WriteResultsTag = Yes
WriteDetailedOut = Yes
WriteBandOut = Yes
}
Pd5Si.gen
432 F
Pd Si
1 1 -4.8606000000E-01 9.0616000000E-01 4.6922000000E+00
2 1 7.6993400000E+00 4.4766200000E+00 1.5236600000E+00
3 1 9.4430000000E-01 2.3948000000E+00 2.4875400000E+00
4 1 6.2689700000E+00 5.9652500000E+00 3.7283200000E+00
5 1 3.8780000000E-02 7.0158000000E+00 2.1494600000E+00
6 1 7.1746600000E+00 3.4455600000E+00 4.0664000000E+00
7 1 2.7502400000E+00 3.5265400000E+00 4.1654100000E+00
8 1 4.4632300000E+00 7.0967800000E+00 2.0502600000E+00
9 1 2.4008900000E+00 5.0235000000E-01 4.0345100000E+00
10 1 4.8125800000E+00 4.0728100000E+00 2.1811600000E+00
11 1 1.8145600000E+00 3.3459500000E+00 7.2700000000E-03
12 1 5.3989100000E+00 6.9161900000E+00 6.2084000000E+00
13 1 2.1715200000E+00 5.3770000000E-01 5.8552000000E-01
14 1 5.0417600000E+00 4.1081500000E+00 5.6303400000E+00
15 1 6.8456000000E-01 5.4489800000E+00 4.3682900000E+00
16 1 6.5287400000E+00 1.8785200000E+00 1.8473800000E+00
17 1 2.2149600000E+00 5.2566000000E+00 2.0467200000E+00
18 1 4.9983100000E+00 1.6863600000E+00 4.1691400000E+00
19 1 2.8466500000E+00 5.6177800000E+00 6.0638900000E+00
20 1 4.3666500000E+00 2.0473300000E+00 1.5179000000E-01
21 2 -6.2382000000E-01 5.9905300000E+00 6.2009400000E+00
22 2 7.8372900000E+00 2.4200800000E+00 1.4730000000E-02
23 2 3.3311800000E+00 2.1137400000E+00 2.2852200000E+00
24 2 3.8821300000E+00 5.6841900000E+00 3.9304600000E+00
25 1 7.7818400000E+00 9.0616000000E-01 4.6922000000E+00
26 1 1.5967240000E+01 4.4766200000E+00 1.5236600000E+00
27 1 9.2123700000E+00 2.3948000000E+00 2.4875400000E+00
28 1 1.4536870000E+01 5.9652500000E+00 3.7283200000E+00
29 1 8.3066800000E+00 7.0158000000E+00 2.1494600000E+00
30 1 1.5442560000E+01 3.4455600000E+00 4.0664000000E+00
31 1 1.1018140000E+01 3.5265400000E+00 4.1654100000E+00
32 1 1.2730960000E+01 7.0967800000E+00 2.0502600000E+00
33 1 1.0668790000E+01 5.0235000000E-01 4.0345100000E+00
34 1 1.3080480000E+01 4.0728100000E+00 2.1811600000E+00
35 1 1.0082300000E+01 3.3459500000E+00 7.2700000000E-03
393 1 2.9167000000E-01 1.4783960000E+01 1.6466040000E+01
394 1 2.7033600000E+00 1.8354410000E+01 1.4612700000E+01
395 1 -2.9466000000E-01 1.7627340000E+01 1.2438810000E+01
396 1 3.2896900000E+00 2.1197800000E+01 1.8639930000E+01
397 1 6.2330000000E-02 1.4819310000E+01 1.3016870000E+01
398 1 2.9325700000E+00 1.8389760000E+01 1.8061680000E+01
399 1 -1.4246600000E+00 1.9730580000E+01 1.6799830000E+01
400 1 4.4195200000E+00 1.6160130000E+01 1.4278910000E+01
401 1 1.0577000000E-01 1.9538210000E+01 1.4478060000E+01
402 1 2.8891200000E+00 1.5967750000E+01 1.6600490000E+01
403 1 7.3743000000E-01 1.9899180000E+01 1.8495420000E+01
404 1 2.2574300000E+00 1.6328930000E+01 1.2583320000E+01
405 2 -2.7330400000E+00 2.0271920000E+01 1.8632470000E+01
406 2 5.7280700000E+00 1.6701680000E+01 1.2446270000E+01
407 2 1.2219600000E+00 1.6395340000E+01 1.4716750000E+01
408 2 1.7729100000E+00 1.9965580000E+01 1.6361990000E+01
409 1 5.6726500000E+00 1.5187770000E+01 1.7123540000E+01
410 1 1.3858050000E+01 1.8758010000E+01 1.3955010000E+01
411 1 7.1031800000E+00 1.6676400000E+01 1.4918880000E+01
412 1 1.2427690000E+01 2.0246640000E+01 1.6159670000E+01
413 1 6.1974900000E+00 2.1297410000E+01 1.4580810000E+01
414 1 1.3333370000E+01 1.7726950000E+01 1.6497740000E+01
415 1 8.9089200000E+00 1.7807930000E+01 1.6596950000E+01
416 1 1.0621740000E+01 2.1378390000E+01 1.4481790000E+01
417 1 8.5595700000E+00 1.4783960000E+01 1.6466040000E+01
418 1 1.0971260000E+01 1.8354410000E+01 1.4612700000E+01
419 1 7.9730800000E+00 1.7627340000E+01 1.2438810000E+01
420 1 1.1557420000E+01 2.1197800000E+01 1.8639930000E+01
421 1 8.3302300000E+00 1.4819310000E+01 1.3016870000E+01
422 1 1.1200470000E+01 1.8389760000E+01 1.8061680000E+01
423 1 6.8432400000E+00 1.9730580000E+01 1.6799830000E+01
424 1 1.2687590000E+01 1.6160130000E+01 1.4278910000E+01
425 1 8.3736700000E+00 1.9538210000E+01 1.4478060000E+01
426 1 1.1157020000E+01 1.5967750000E+01 1.6600490000E+01
427 1 9.0053300000E+00 1.9899180000E+01 1.8495420000E+01
428 1 1.0525330000E+01 1.6328930000E+01 1.2583320000E+01
429 2 5.5348600000E+00 2.0271920000E+01 1.8632470000E+01
430 2 1.3995970000E+01 1.6701680000E+01 1.2446270000E+01
431 2 9.4898600000E+00 1.6395340000E+01 1.4716750000E+01
432 2 1.0040810000E+01 1.9965580000E+01 1.6361990000E+01
0 0 0
16.5358009338 0.0000000000 0.0000000000
0.0000000000 21.4223003387 0.0000000000
-3.1638158451 0.0000000000 18.6472067858
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