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Õâ¸öÊÇvasp.out±¨´íÄÚÈÝ£º RMM:  52     0.247419444735E+04    0.27997E+04   -0.51776E+03   612   0.339E+02    0.199E+02 RMM:  53    -0.340302692640E+04   -0.58772E+04   -0.81199E+03   615   0.834E+02    0.255E+02 RMM:  54     0.763556866680E+03    0.41666E+04   -0.56672E+03   607   0.482E+02    0.270E+02 RMM:  55     0.461161583728E+03   -0.30240E+03   -0.85968E+03   614   0.880E+02    0.258E+02 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2  1 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2  2 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2  3 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2  4 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2  5 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2  6 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2  7 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2  8 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2  9 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 10 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 11 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 12 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 13 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 14 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 15 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 16 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 17 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 18 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 19 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 18 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 19 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 20 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 21 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 22 WARNING in EDDRMM: call to ZHEGV failed, returncode =   3  2 23 LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!           1           1           1 LAPACK: Routine ZPOTRF failed! ~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß ÎҵijõʼÎļþ£ºPOSCAR Alumina Surface 1.00000000000000        3.776000000000000       0.000000000000000       0.000000000000000        0.000000000000000       3.776000000000000       0.000000000000000        0.000000000000000       0.000000000000000       9.486000000000001 8 4 Direct     0.0000000000000000   0.0000000000000000   0.2080000000000000     0.5000000000000000   0.5000000000000000   0.7080000000000000     0.0000000000000000   0.5000000000000000   0.4580000000000000     0.5000000000000000   0.0000000000000000   0.9580000000000000     0.5000000000000000   0.0000000000000000   0.5420000000000000     0.0000000000000000   0.5000000000000000   0.0420000000000000     0.5000000000000000   0.5000000000000000   0.2920000000000000     0.0000000000000000   0.0000000000000000  -0.2080000000000000     0.0000000000000000   0.0000000000000000   0.0000000000000000     0.5000000000000000   0.5000000000000000   0.5000000000000000     0.0000000000000000   0.5000000000000000   0.2500000000000000     0.5000000000000000   0.0000000000000000   0.7500000000000000 Ö±½Ó´ÓMS¾§Ìå¿âµ¼³öµÄ ~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß KPOINTS Automatic mesh 0 M 2  2  1 0  0  0 ~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß~~~~~~~~~~ÎÒÊÇÐÂÊֵķָîÏß ÖصãÊÇINCAR: LVTOT = .TRUE.        ISTART=0   LPLANE = .TRUE.      NPAR = 2   #  ICHARG = 11 Electronic Relaxation 1      PREC = accurate           ENCUT = 500      EDIFF = 1E-04           EDIFFG = -.02           NSW = 500                 IBRION = 1           ISYM = 0               ISPIN = 2      ISIF = 2      NELMIN = 4      LDIPOL = .TRUE.      IDIPOL = 3      ADDGRID = .TRUE.     ISMEAR = 0     SIGMA = 0.1            IALGO = 48              LREAL= .TRUE.

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