VASP5.2.11 relaxation of defect structure cannot finish
Posted: Sun Jul 24, 2011 7:11 am
I'm try to relax the defect system by using both VASP4.6 and VASP5.2. I set the criteria of our relaxation by using EDIFFG=-0.01 in INCAR. For VASP4.6, I can relax our defect structure within a few ionic relaxation steps (~ 30 -50). But, for VASP5.2, I cannot relax our defect structure. The problem is very similar to the previous one in this Forums. Even if I copy CONTCAR to POSCAR and rerun it, I still cannot get the optimized defect structure with EDIFFG=0.01 criteria. Anyway, the total ground state energy is already the same but the force is still higher than criteria. Moreover, I see the forces in OUTCAR file and I found that there is something strange about the relaxation algorithm in VASP5.2.11. The forces seem do not get closer to the criteria value. I have to note why I used EDIFFG for our criteria. This is because I want to get the defect structure without any strain. If I used EDIFF=0.0001, I may still get the defect structure with some strain in the crystal.
For VASP5.2.11, the problem is something like the following,
47 F= -.91218170E+03 E0= -.91217749E+03 d E =0.128814E+03 mag= 0.0000
48 F= -.91218172E+03 E0= -.91217750E+03 d E =0.128814E+03 mag= 0.0000
49 F= -.91218175E+03 E0= -.91217752E+03 d E =0.128814E+03 mag= 0.0000
50 F= -.91218177E+03 E0= -.91217771E+03 d E =0.128814E+03 mag= 0.0000
51 F= -.91218177E+03 E0= -.91217755E+03 d E =0.128814E+03 mag= 0.0000
52 F= -.91218177E+03 E0= -.91217766E+03 d E =0.128814E+03 mag= 0.0000
53 F= -.91218177E+03 E0= -.91217756E+03 d E =0.128814E+03 mag= 0.0000
54 F= -.91218177E+03 E0= -.91217760E+03 d E =0.128814E+03 mag= 0.0000
55 F= -.91218177E+03 E0= -.91217756E+03 d E =0.128814E+03 mag= 0.0000
56 F= -.91218177E+03 E0= -.91217757E+03 d E =0.128814E+03 mag= 0.0000
57 F= -.91218177E+03 E0= -.91217757E+03 d E =0.128814E+03 mag= 0.0000
58 F= -.91218177E+03 E0= -.91217759E+03 d E =0.128814E+03 mag= 0.0000
59 F= -.91218177E+03 E0= -.91217756E+03 d E =0.128814E+03 mag= 0.0000
60 F= -.91218177E+03 E0= -.91217758E+03 d E =0.128814E+03 mag= 0.0000
61 F= -.91218177E+03 E0= -.91217759E+03 d E =0.128814E+03 mag= 0.0000
62 F= -.91218177E+03 E0= -.91217757E+03 d E =0.128814E+03 mag= 0.0000
63 F= -.91218177E+03 E0= -.91217757E+03 d E =0.128814E+03 mag= 0.0000
I'm very curious whether the relaxation algorithm using in VASP4.6 and 5.2 is different. If yes, Can I go back to use the previous algorithm as used in VASP4.6 ? or Could anyone help me about this problem ?
My computer is opteron with x86-64 and I used IFORT-11.1.072 and lammpi-7.0.4 and ATLAS lib. for compilation.
For VASP5.2.11, the problem is something like the following,
47 F= -.91218170E+03 E0= -.91217749E+03 d E =0.128814E+03 mag= 0.0000
48 F= -.91218172E+03 E0= -.91217750E+03 d E =0.128814E+03 mag= 0.0000
49 F= -.91218175E+03 E0= -.91217752E+03 d E =0.128814E+03 mag= 0.0000
50 F= -.91218177E+03 E0= -.91217771E+03 d E =0.128814E+03 mag= 0.0000
51 F= -.91218177E+03 E0= -.91217755E+03 d E =0.128814E+03 mag= 0.0000
52 F= -.91218177E+03 E0= -.91217766E+03 d E =0.128814E+03 mag= 0.0000
53 F= -.91218177E+03 E0= -.91217756E+03 d E =0.128814E+03 mag= 0.0000
54 F= -.91218177E+03 E0= -.91217760E+03 d E =0.128814E+03 mag= 0.0000
55 F= -.91218177E+03 E0= -.91217756E+03 d E =0.128814E+03 mag= 0.0000
56 F= -.91218177E+03 E0= -.91217757E+03 d E =0.128814E+03 mag= 0.0000
57 F= -.91218177E+03 E0= -.91217757E+03 d E =0.128814E+03 mag= 0.0000
58 F= -.91218177E+03 E0= -.91217759E+03 d E =0.128814E+03 mag= 0.0000
59 F= -.91218177E+03 E0= -.91217756E+03 d E =0.128814E+03 mag= 0.0000
60 F= -.91218177E+03 E0= -.91217758E+03 d E =0.128814E+03 mag= 0.0000
61 F= -.91218177E+03 E0= -.91217759E+03 d E =0.128814E+03 mag= 0.0000
62 F= -.91218177E+03 E0= -.91217757E+03 d E =0.128814E+03 mag= 0.0000
63 F= -.91218177E+03 E0= -.91217757E+03 d E =0.128814E+03 mag= 0.0000
I'm very curious whether the relaxation algorithm using in VASP4.6 and 5.2 is different. If yes, Can I go back to use the previous algorithm as used in VASP4.6 ? or Could anyone help me about this problem ?
My computer is opteron with x86-64 and I used IFORT-11.1.072 and lammpi-7.0.4 and ATLAS lib. for compilation.