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标题: vasp make test出错，但是用站长的算例不出错，算编译成功了吗？ [打印本页]

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Author: qchem 时间: 2024-3-26 21:56
标题: vasp make test出错，但是用站长的算例不出错，算编译成功了吗？
本帖最后由 qchem 于 2024-3-27 07:01 编辑

用最新版的intel oneapi编译的6.4.2
make test时有错误

但是用VASP最简单的安装方法（含全程视频演示） - 思想家公社的门口：量子化学·分子模拟·二次元 (sobereva.com)
的算例计算不出错

请问，这样vasp算成功编译了吗？

The following tests failed, please check the output file manually:
bulk_BN_PBE_Libxc bulk_BN_SCAN_Libxc bulk_InP_SOC_G0W0_nosym bulk_InP_SOC_G0W0_sym bulk_InP_SOC_G0W0_sym_RPR bulk_SiO2_LOPTICS bulk_SiO2_LOPTICS_nosym bulk_SiO2_LOPTICS_RPR bulk_SiO2_LPEAD bulk_SiO2_LPEAD_nosym bulk_SiO2_LPEAD_RPR Co_2E4W_T Co_CRPAR_proj Co_CRPA_proj Co_CRPA_proj_RPR Co_CRPA_weighted Co_CRPA_weighted_RPR C_2x2x2_CORE_CON C_2x2x2_CORE_CON_RPR C_2x2x2_RPAFORCE FeAl_CRPAR_T Hg_x Hg_x_RPR Hg_y Hg_y_RPR Hg_z Hg_z_RPR mlwf_lif_scdm mlwf_lif_scdm_optics mlwf_mos2_soc_locproj mlwf_mos2_soc_wannier90 mlwf_mos2_wannier90 mlwf_si_scdm ML_FeCrNi_ISTART3 ML_PbICs_ISTART3 ML_Phosphene_ISTART1 ML_RhCO_ISTART3 ML_ZrO_ISTART3 NiO_2E4W SiC8_ACFDT SiC8_ACFDTR SiC8_ACFDTRK SiC8_ACFDTR_SCK SiC8_G0W0R SiC8_G0W0RK SiC8_GW0R SiC8_GW0RK SiC8_QPGW0R SrVO3_CRPA_band_removal SrVO3_CRPA_band_removal_RPR SrVO3_CRPA_proj SrVO3_CRPA_proj_RPR SrVO3_CRPA_weighted SrVO3_CRPA_weighted_RPR SrVO3_NLRPA SrVO3_NLRPA_RPR Tl_x Tl_x_RPR Tl_y Tl_y_RPR Tl_z Tl_z_RPR

bulk_BN_PBE_Libxc的OUTCAR文件内容如下：

vasp.6.4.2 20Jul23 (build Mar 26 2024 21:06:40) complex

executed on          LinuxIFC date 2024.03.26  22:29:51
running 4 mpi-ranks, on 1 nodes
distrk:  each k-point on 2 cores, 2 groups
distr:  one band on NCORE= 1 cores, 2 groups

--------------------------------------------------------------------------------------------------------

INCAR:
SYSTEM = BN
GGA = LIBXC
LIBXC1 = 101
LIBXC2 = 130
ISMEAR = 0
ENCUT = 420
EDIFF = 1.0E-10
KPAR = 2
NCSHMEM = -1
FFTWMAKEPLAN = E
PREC = Normal

POTCAR: PAW B 16Feb1998
POTCAR: PAW N 31May2000
-----------------------------------------------------------------------------
|                                                                            |
|    EEEEEEE  RRRRRR RRRRRR OOOOOOO  RRRRRR    ###    ###    ###    |
|    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
|    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
|    EEEEE RRRRRR RRRRRR O    O  RRRRRR    #    #    #    |
|    E       R R R R O    O  R R                            |
|    E       R R R R O    O  R R    ###    ###    ###    |
|    EEEEEEE  R    R  R    R  OOOOOOO  R    R    ###    ###    ###    |
|                                                                            |
|    Error: This functional is not implemented.                            |
|                                                                            |
|    ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----    |
|                                                                            |
-----------------------------------------------------------------------------

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