Problem in compiling VASP 5.2
Posted: Mon Feb 14, 2011 4:16 am
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
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