ShengBTE算热导率运行报错 - 计算化学公社

Error: ntot!=nptk
Attempting to use an MPI routine (internal_Allreduce) before initializing or after finalizing MPICH
Attempting to use an MPI routine (internal_Allreduce) before initializing or after finalizing MPICH
Attempting to use an MPI routine (internal_Allreduce) before initializing or after finalizing MPICH

&allocations
      nelements=4,
      natoms=28,
      ngrid(:)=8 8 8
      norientations=0
&end
&crystal
      此处省略了，太长了
&end
¶meters
      T_min=100
      T_max=100
      T_step=100
      scalebroad=0.1
      nticks= 100
      eps=1e-4

      num_sample_process_3ph_phase_space = -1
      num_sample_process_3ph = -1
      num_sample_process_4ph_phase_space = 100000
      num_sample_process_4ph = 100000
&end
&flags
      nonanalytic=.TRUE.
      nanowires=.FALSE.
      convergence=.TRUE.
      four_phonon=.TRUE.
      espresso=.false.
&end