Number of images
Posted: Wed Jul 05, 2017 6:31 am
Dear vtst community,
I am using vtsttools to investigate the migration of oxygen in cubic ZrO2 but just met some problems. I think I need your kind help
I thought maybe one image was not enough (From my understanding it shouldn't be the reason but just try). I increased the number of images to three. Then I have directories 00 01 02 03 04. Actually 02 has the POSCAR obtained from step 1. 01 and 03 were generated between 00 (initial) and 02, and between 02 and 04 (end), respectively, by script nebmake.pl. The calculation simply did not converge. Instead, it produced confusing results:
01/OSZICAR: 20 F= -.89470300E+03 E0= -.89467132E+03 d E =-.272434E-02
02/OSZICAR: 20 F= -.92416539E+03 E0= -.92412358E+03 d E =-.822467E-01
03/OSZICAR: 20 F= -.89437693E+03 E0= -.89434832E+03 d E =-.127992E-01
I just stopped the calculation at 20th step because there was no need to proceed. As you see, the energy of the middle one is far from expected as should be close the energy in OUTCAR.0.0. I do not know where is wrong. Every setting seems to be normal to me.
Any possible solutions or ideas are highly appreciated. Thank you so much.
I am using vtsttools to investigate the migration of oxygen in cubic ZrO2 but just met some problems. I think I need your kind help
I thought maybe one image was not enough (From my understanding it shouldn't be the reason but just try). I increased the number of images to three. Then I have directories 00 01 02 03 04. Actually 02 has the POSCAR obtained from step 1. 01 and 03 were generated between 00 (initial) and 02, and between 02 and 04 (end), respectively, by script nebmake.pl. The calculation simply did not converge. Instead, it produced confusing results:
01/OSZICAR: 20 F= -.89470300E+03 E0= -.89467132E+03 d E =-.272434E-02
02/OSZICAR: 20 F= -.92416539E+03 E0= -.92412358E+03 d E =-.822467E-01
03/OSZICAR: 20 F= -.89437693E+03 E0= -.89434832E+03 d E =-.127992E-01
I just stopped the calculation at 20th step because there was no need to proceed. As you see, the energy of the middle one is far from expected as should be close the energy in OUTCAR.0.0. I do not know where is wrong. Every setting seems to be normal to me.
Any possible solutions or ideas are highly appreciated. Thank you so much.