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×î½ü¼ÆË㾲̬×ÜÊdzöÏÖÕâÖÖ±¨´í£¬µ«ÊÇͬÑùµÄÉèÖÃÓеÄÄÜËã³öÀ´£¬ÓеIJ»¸øË㣬²»ÖªµÀʲôԭÒò£¬¼±ËÀÁË£¬ÒÔÇ°³öÏÖÕâÖÖÎÊÌâÖØн»Ò»´ÎÒ»°ãÄܽâ¾ö£¬×î½üÒ²²»ÐÐÁË LDA part: xc-table for Pade appr. of Perdew POSCAR found type information on POSCAR  Mo S  Si POSCAR found :  3 types and     107 ions POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... WAVECAR not read entering main loop        N       E                     dE             d eps       ncg     rms          rms(c) yhrun: error: cn2233: tasks 1-6,8-11: Bus error yhrun: First task exited 60s ago yhrun: task 7: running yhrun: tasks 0-6,8-11: exited abnormally yhrun: Terminating job step 8773896.0 slurmd[cn2233]: *** STEP 8773896.0 KILLED AT 2017-09-21T06:54:54 WITH SIGNAL 9 *** yhrun: Job step aborted: Waiting up to 2 seconds for job step to finish. slurmd[cn2233]: *** STEP 8773896.0 KILLED AT 2017-09-21T06:54:54 WITH SIGNAL 9 *** yhrun: error: cn2233: task 7: Killed »¹ÓÐÁíÒ»ÖÖ LDA part: xc-table for Pade appr. of Perdew VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 POSCAR found type information on POSCAR  W  S POSCAR found :  2 types and      75 ions VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...     168 Éæ¼°µ½¾²Ì¬µÄ°üÀ¨²î·ÖµçºÉÃܶȺÍbaderµçºÉµÄÎļþ£¬×î½ü×ܳöÏÖÕâÁ½ÖÖÎÊÌ⣬²»ÖªµÀÊDz»ÊÇÎÒÉèÖõIJÎÊý²»¶Ô»¹ÊÇϵͳµÄ¹ø£¬Çó´óÉñÃÇ°ïÎÒ¿´¿´°É£¬ÏÂÃæÊÇÎÒµÚÒ»ÖÖ±¨´íµÄINCAR£º system=55MoS2 ENCUT = 400 eV PREC = A    LREAL = Auto ALGO = F ! IALGO = 48 ISMEAR = 0 SIGMA = 0.05 NELM = 200 ! ISIF = 2 ! NELMIN = 8   EDIFF = 1E-5 ! EDIFFG = -0.01 ! NSW = 500 ! IBRION = 2 !ISPIN = 2 ! MAGMOM = 18*0 -7 -7 -7 3*7 -7 -7 -7 3*7    LWAVE = F LCHARG = F ! LORBIT = 12    ! VOSKOWN = 1 ! LDAU=.TURE.          ! LDAUTYPE=2            ! LDAUL=-1 2 -1       ! LDAUU= 0 5  0    ! LDAUJ =0 1  0    ! AMIX = 0.2 ! BMIX = 0.0001 ! AMIX_MAG = 0.8 ! BMIX_MAG = 0.0001     LUSE_VDW = .TRUE.   AGGAC = 0.0000      GGA = MK            PARAM1 = 0.1234     PARAM2 = 1.000 ´íÎó1.png ´íÎó2.png

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