7.QE中的对称性运用与自洽、声子计算 Author: paulatto Date: 2012-11-20 14:32:05 +0100 (Tue, 20 Nov 2012) New Revision: 9630 Modified: trunk/espresso/PHonon/PH/set_irr_sym.f90 trunk/espresso/PHonon/PH/sgam_ph.f90 Log: Short explanation: minus_q symmetry fixed, for many years ...
1. 查看优化后结果文件中的压力 grep -A 3 P= *out* mpirun是MPI程序的启动脚本 它可以简化作业的启动程序 并且尽可能把不同特征屏蔽掉 提供给用户一个通用的MPI并行机的概念 MPI程序的一般启动方式是 mpirun -np number of processes program name and arguments 一般MPI ...
5.0.2 版计算电声耦合常数分为以下几个步骤: 1. make a self-consistent calculation for Alusing a dense grid of k-points. The dense grid must contain all kand k+q grid points used in the subsequent electron-phonon calculation and must be denseenough to produce accurate ...