Hi all:
we complied vasp 5.2 using mpif90 compiler. The compliation was done successfully aparently and we submitted job. In the OSZICAR file we got the following:
RMM: 20 -0.287820647200E+03 0.10207E-03 -0.18326E-02 56590 0.574E-01 0.206E-01
RMM: 21 -0.287820473355E+03 0.17384E-03 -0.42106E-03 74646 0.181E-01 0.902E-02
RMM: 22 -0.287820422159E+03 0.51196E-04 -0.46393E-04 69666 0.528E-02 0.697E-02
RMM: 23 -0.287820337687E+03 0.84472E-04 -0.70124E-04 63375 0.828E-02 0.197E-02
RMM: 24 -0.287820337266E+03 0.42105E-06 -0.66046E-05 66425 0.323E-02 0.107E-02
RMM: 25 -0.287820337321E+03 -0.55177E-07 -0.19049E-05 70314 0.109E-02 0.555E-03
RMM: 26 -0.287820336974E+03 0.34726E-06 -0.30842E-06 74010 0.431E-03 0.257E-03
RMM: 27 -0.287820336966E+03 0.81964E-08 -0.14404E-06 70878 0.304E-03 0.132E-03
RMM: 28 -0.287820336927E+03 0.39421E-07 -0.20480E-07 68361 0.148E-03 0.708E-04
RMM: 29 -0.287820336920E+03 0.69940E-08 -0.85846E-08 72918 0.647E-04 0.184E-04
RMM: 30 -0.287820336920E+03 -0.75124E-09 -0.12587E-08 67242 0.322E-04 0.177E-04
RMM: 31 -0.287820336920E+03 0.52023E-09 -0.25995E-09 68478 0.138E-04 0.353E-05
RMM: 32 -0.287820336920E+03 -0.83674E-10 -0.73056E-10 68103 0.603E-05 0.291E-05
RMM: 33 -0.287186498798E+03 0.63384E+00 0.75268E+00 61690 0.300E-05 0.871E-02
it was surprising to find the dE value increases 10 order after iteration 32. Could anyone please help us sort out the problem
Problem in compiling VASP 5.2
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Problem in compiling VASP 5.2
Last edited by Amritendu on Mon Feb 14, 2011 4:16 am, edited 1 time in total.
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Problem in compiling VASP 5.2
I suggest you to explain a little bit more you system. Is that happen every runs or only in in this system?. If that the case what kind of system do you have? metal, slab, etc... Then the community can give you some suggestions.
bye
bye
Last edited by chelman on Fri Mar 11, 2011 6:59 pm, edited 1 time in total.
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Problem in compiling VASP 5.2
You are spanning a range of at least 13 orders of magnitude in energy. Why do you use such tight criteria?
The minimizer doesn't find the minima within your limits, makes a big jump and searches somewhere else.
cheers,
alex
The minimizer doesn't find the minima within your limits, makes a big jump and searches somewhere else.
cheers,
alex
Last edited by alex on Mon Mar 14, 2011 10:30 am, edited 1 time in total.