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qcxms / QCxMS

Quantum mechanic mass spectrometry calculation program
https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html
GNU Lesser General Public License v3.0
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Internal error - IEE can't be calculated #76

Closed ghost closed 1 year ago

ghost commented 1 year ago

In the second run of qceims, the program got killed with the error internal error inside getieeab qcxms. The logging ended with the info preparing the IEE distribution .... I'm not sure how to solve the problem. Many thanks!

Structure:

56
 energy: -78.022874399021 gnorm: 0.000353609841 xtb: 6.6.0 (8843059)
N            2.41246619778722       -0.28438936743099       -0.83405340729236
C            3.11906221504184        0.74376582954820       -0.28981191374410
C            2.16786178659723        1.64548889471106        0.24613529970821
C            0.91412497172233        1.03011007008854       -0.03155764585639
N            1.10427226408020       -0.11342229041103       -0.67055099734750
C            2.58485069072582        2.82086965771782        0.87218418237377
C            3.93543934365390        3.06029592417368        0.94394462301843
C            4.87112004938575        2.16158481163738        0.40972990426828
C            4.48710920949182        0.99674872070065       -0.21171801389418
C           -0.42941430027224        1.51211557530738        0.30814157922516
O           -0.64158343858251        2.59961534582984        0.83590235344902
C            2.92135873475797       -1.48033059594970       -1.44327985296703
C            3.29858890341634       -2.53725576013743       -0.39740791326273
C            2.13136739785208       -2.93661819394256        0.50591428427779
C            0.98694453108496       -3.61841657431239       -0.24080385327312
N           -1.40415374057254        0.63868717070389       -0.00643591630208
C           -2.80577579491189        0.86584790120227        0.27792541141232
C           -3.38275366890200        1.76538760244362       -0.83901529067726
N           -2.95927104671877        3.03478034268005       -0.70636617220945
C           -3.55624335684078       -0.46090768222313        0.51651199649756
C           -5.02565873799528       -0.14290851374782        0.80365995732601
C           -3.46611568871455       -1.38576981667575       -0.69928525824142
C           -2.94009391463025       -1.15173604765704        1.73781586108481
O           -4.11702651437959        1.39624122078512       -1.72957744972252
H           -1.14080186199733       -0.18096284680622       -0.53161519884362
H           -2.84207522978300        1.45789249581329        1.20244090966771
H           -2.22690118794446        3.26024888110730       -0.04086557570532
H           -3.19201163713751        3.69865898293000       -1.42762309397307
H           -3.07326179505958       -0.54494747527486        2.63100407264823
H           -3.41765063208039       -2.11459504681094        1.90288036722764
H           -1.87452634521209       -1.31635609300495        1.59425623713260
H           -5.11439647692662        0.55966624245539        1.62988699988439
H           -5.49547275874181        0.29082172640908       -0.07390056624274
H           -5.55940329217061       -1.05280693107917        1.06767043433180
H           -4.09119755614471       -2.26121733183881       -0.53874911310137
H           -3.81605064487907       -0.86802787203881       -1.58713748215259
H           -2.44720880392441       -1.73037320409420       -0.86529372838305
H            2.14373077860794       -1.86430012554234       -2.10536233519688
H            3.79906860994538       -1.22093293901664       -2.04190485940473
H            1.85463398627290        3.50254824782051        1.27725879844201
H            4.29591605163352        3.95945210624909        1.42087516230219
H            5.92239473458591        2.39535706762888        0.49185553701325
H            5.21294173129614        0.30993831572272       -0.61987907921384
H            3.67480627931070       -3.41671005192674       -0.92322920181368
H            4.10645760621300       -2.14334898582093        0.22376960492191
H            2.51009671185031       -3.61686608009111        1.27236853296792
H            1.74750383633787       -2.05112129850455        1.01702753724601
C           -0.08989465484944       -4.11994256233307        0.71852771947860
H            0.53296815653425       -2.91387436725652       -0.93941016189326
H            1.37882464607291       -4.46122779972670       -0.81571339962587
C           -1.23044810739814       -4.81170804746478       -0.01760483371434
H            0.35610610504855       -4.81746500333189        1.43138259392743
H           -0.48386340341757       -3.27556813759507        1.28811585531173
H           -0.86339717529174       -5.68009467517837       -0.56040018456442
H           -1.99196822006601       -5.14313003627223        0.68407594650416
H           -1.69450839765369       -4.13493468116029       -0.73126952834322

Input file:

xtb
eimpw 0.1
ieeatm 0.6
eimp0 0.6
tmax 112
JayTheDog commented 1 year ago

Hi, can you explain to me why your impact energy eimp0 is only 0.6 eV? With an energy distribution of 0.6eV per atom, there is no IEE to distribute, especially if you try to distribute 0.6eV on 56 atoms. The eimpw is very narrow. Could you please increase the eimp0 to a more realistic/higher value (probably higher than 70eV) and re-run this? If the error persist, please report again!