叶老师你好!
向你问一下我在读文献的时候看到:“The ground-state and laser-excited state potential energy surfaces of TiO2 modeling the femtosecond-laser excitation of [7] were calculated using CHIVES by displacing the atoms along the A1g phonon direction and by calculating the free energy for different displacements. This procedure is known as the “frozen phonon method”.”(Appl. Phys. A(2014)114.....:1-9),这里在计算等势面的时候是把原子放在A1g声子方向上,这个能在在vasp中计算吗?如何计算呢?谢谢!
老师您好,我想问下我在用有限位移法算声子谱时出现了
running on 8 total cores
distrk: each k-point on 8 cores, 1 groups
distr: one band on 4 cores, 2 groups
using from now: INCAR
vasp.5.3.3 18Dez12 (build Jan 21 2015 11:18:41) complex
POSCAR found : 0 types and 0 ions
scaLAPACK will be used
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp.5.3.3 00000000004FDE34 Unknown Unknown Unknown
vasp.5.3.3 000000000042F3AD Unknown Unknown Unknown
vasp.5.3.3 000000000042A1CC Unknown Unknown Unknown
libc.so.6 0000003BD661ECDD Unknown Unknown Unknown
vasp.5.3.3 000000000042A0C9 Unknown Unknown Unknown