[Pw_forum] Pression explose

[Sakhrawi Taoufek]

Dear,
I am doing MD calculation in QuantumEspresso-5.0.1, and have a question now...
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ion_dynamics='verlet',
ion_temperature='rescale-v',
 tempw= 300.D0,     nraise=20,
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the pressure "explose"
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entering subroutine stress ...

total   stress  (Ry/bohr**3)                   (kbar)     P=********
2.07818609  -0.00035530  -0.00032388     305711.68    -52.27    -47.64
-0.00035530   2.07808402   0.00031769        -52.27 305696.66     46.73
-0.00032388   0.00031769   2.07750616        -47.64     46.73 305611.66
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there is someone have the same problem?
thanks in advance


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Sakhraoui Taoufik
PhD student
LMCN, MONASTIR, TUNISIA
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