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[求助]
算自旋轨道耦合（SOC）时报错。
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第一步普通的DFT优化没问题 第二步加了SOC参数的scf没问题 第三步读取上一步的波函数和电荷密度，计算能带时报错：请问下这是什么原因，求高手解答下。 LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of k-points has changed, file: 8 present: 121 trying to continue reading WAVECAR, but it might fail WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... reading WAVECAR reading wavefunctions of collinear run, up the WAVECAR file was read sucessfully charge-density read from file: XXX magnetization density of overlapping atoms calculated LAPACK: Routine ZPOTRF failed! 1 9 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 9 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 9 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 9 1 LAPACK: Routine ZPOTRF failed! -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 2 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. |
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2楼2018-04-13 11:02:58