what's wrong with my OSZICAR file?
Posted: Thu Aug 02, 2007 8:10 am
Dear Professor:
I download the vtstcode, and replace the chain.F with the new one,and modify the corresponding contents of makefile as the suggestion in web(SOURCE=.....). Then I recompile the vasp makefile.
When I do a work , however, I find that something is wrong with my OSZICAR as following:
10 F= -.59038872E+02 E0= -.59040185E+02 d E =-.590389E+02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.590415944642E+02 -0.59042E+02 -0.50675E+00 896 0.724E+00 0.172E-01
DAV: 2 -0.590424467029E+02 -0.85224E-03 -0.17192E-02 960 0.177E+00 0.168E-01
DAV: 3 -0.590420966367E+02 0.35007E-03 -0.51878E-03 928 0.135E+00 0.824E-02
DAV: 4 -0.590420447544E+02 0.51882E-04 -0.14168E-03 600 0.734E-01
11 F= -.59042045E+02 E0= -.59043339E+02 d E =-.590420E+02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.590433100780E+02 -0.59043E+02 -0.12839E+00 896 0.370E+00 0.897E-02
DAV: 2 -0.590435848136E+02 -0.27474E-03 -0.45748E-03 952 0.822E-01
12 F= -.59043585E+02 E0= -.59044823E+02 d E =-.590436E+02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.590443004760E+02 -0.59044E+02 -0.41075E-01 896 0.220E+00 0.732E-02
DAV: 2 -0.590443919907E+02 -0.91515E-04 -0.23622E-03 656 0.852E-01
13 F= -.59044392E+02 E0= -.59045573E+02 d E =-.590444E+02
why? and how to solve it?
Another question:
I have done a NEB calculation, because the former error, it has be done for almost 150 NSW (NSW=300 was set), but the results has converged obviously. how can i do?
thanks a lot.
I download the vtstcode, and replace the chain.F with the new one,and modify the corresponding contents of makefile as the suggestion in web(SOURCE=.....). Then I recompile the vasp makefile.
When I do a work , however, I find that something is wrong with my OSZICAR as following:
10 F= -.59038872E+02 E0= -.59040185E+02 d E =-.590389E+02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.590415944642E+02 -0.59042E+02 -0.50675E+00 896 0.724E+00 0.172E-01
DAV: 2 -0.590424467029E+02 -0.85224E-03 -0.17192E-02 960 0.177E+00 0.168E-01
DAV: 3 -0.590420966367E+02 0.35007E-03 -0.51878E-03 928 0.135E+00 0.824E-02
DAV: 4 -0.590420447544E+02 0.51882E-04 -0.14168E-03 600 0.734E-01
11 F= -.59042045E+02 E0= -.59043339E+02 d E =-.590420E+02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.590433100780E+02 -0.59043E+02 -0.12839E+00 896 0.370E+00 0.897E-02
DAV: 2 -0.590435848136E+02 -0.27474E-03 -0.45748E-03 952 0.822E-01
12 F= -.59043585E+02 E0= -.59044823E+02 d E =-.590436E+02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.590443004760E+02 -0.59044E+02 -0.41075E-01 896 0.220E+00 0.732E-02
DAV: 2 -0.590443919907E+02 -0.91515E-04 -0.23622E-03 656 0.852E-01
13 F= -.59044392E+02 E0= -.59045573E+02 d E =-.590444E+02
why? and how to solve it?
Another question:
I have done a NEB calculation, because the former error, it has be done for almost 150 NSW (NSW=300 was set), but the results has converged obviously. how can i do?
thanks a lot.