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Af\$L $ALOAOA1\$L $t \$L $AALOAOA1\$L $< Af\$L $ALOAOA1\$L $ \$L $\ALOAOA1\$L $ \$L $ALOAOA1\$L $ \$L $ALOAOA1\$L $V \$L $iHT$PAOAOA1\$L $D$P  \$L $ALOAOA1\$L $ \$L $ALOAOA1\$L $ \$L $ALOAOA1\$L $l \$L $@AHT$PAOAOA\$L $؉D$P1) \$L $A)LPAOA1\$0LL$fD)T$ T$@D\$ $Af(T$@LL$f(A~ f(YfD(T$ EN\$0\D\$ $f(\$L $\$L $f(\$L $\$L $\$@LL$fD)T$4$\$@f(fD(T$LL$4$qf(\$HfD)T$0LL$@T$ d$t$,$z\$HfD(fD(T$0LL$@T$ d$t$,$\$@LL$T$ $,\$@f(T$LL$ $\$HLL$@fD)T$0D\$ d$|$D $\$Hf(fD(T$0LL$@D\$ d$|$D $\$L $d$\$f(d$L $\$@LL$fD)T$D$$^\$@f(fD(T$LL$D$$f(L $0L $~f(\$L $\$L $\$@LL$fD)T$4$\$@f(fD(T$LL$4$\\$@LL$fD)T$D$$\$@f(fD(T$LL$D$$AHT$PAOAOA\$L $؉D$P1\$L $9HT$PAOAOA1\$L $D$P u\$L $fDAWAAVIAUIATL%6 UH-6 SL)1HH5HtLLDAHH9uH[]A\A]A^A_ff.HHpwi2xsf.f90ibravnatcelldmacosabcosaccosbccalculationnum_of_images(a120)(' ANIMSTEPS ',i5)(' CRYSTAL')(' PRIMVEC')(3(f15.10,2x,f15.10,2x,f15.10))(' CONVVEC')(' PRIMCOORD')wrong celldmlatgen systemERROR: while reading INPUT !!!ERROR: do not specify both celldm and a,b,c !!!CELL_PARAMETERSALATBOHRATOMIC_POSITIONSANGSTROMNEBSMDLAST_IMAGEERROR while reading INPUT: celldm(1)==0.0d0 !!!(a3,2x,3f15.10)(' PRIMCOORD ',i5)CRYSTALD?ؕ ?|=error_handler.f90 +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ Fatal error in routine `': Warning from routine ` Called by (I6)(/,1X,78("%"))(5X,"Error in routine ",A," (",A,"):")(5X,A)(1X,78("%"),/)(" stopping ...")CRASHUNKNOWNAPPEND(5X,"task #",I10)(5X,"from ",A," : error #",I10)(5X,"Message from routine ",A,":")Allocation would exceed memory limitmp.f90( "*** error in Message Passing (mp) module ***")( "*** error code: ",I5)}~{|wxyzstuvopqrklmnghij_`abcdef[\]^WXYZSTUVQOLKJIHGEFNM error in mpi_barrier mp_synchronize  error in mpi_bcast 1 bcast_real error in mpi_bcast 2 error in mpi_bcast 3  bcast_integer  bcast_logical error in mpi_comm_sizereduce_base_realerror in mpi_comm_rankerror in mpi_reduce 1error in mpi_allreduce 1error in mpi_reduce 2error in mpi_allreduce 2reduce_base_integerreduce_base_real_toreduce_base_integer_toparallel_min_integerparallel_max_integerparallel_min_realparallel_max_realB@Afind_free_unit.f90free unit not found ?!?find_free_unit()wrong at for ibrav=0latgenwrong celldm(1)wrong celldm(3)wrong celldm(4)wrong celldm(2)wrong celldm(5)wrong celldm(6)celldm do not make sense, check your data nonexistent bravais lattice?NXz?!:f?@;`@d0Pp @` 80PPp`0h@  0 X p   P   0@     p p  `8 P 0 p P 0!P#&(@p*+.2X2<PF8KO`T(THThU`X[(_xapf0ihk mq@ty{00}h @pxp `@PP0@``( x` P0Pp Pp Pб0XPp(P0` p P0!0!"h"@""""@#p#zRx ,*zRx $(FJ w?;*3$"<D)LII E(G(A ABBLBBE B(D0A8G 8A0A(B BBBK tPvBHA D0  AABI t  AABH I  AABC [  AABA }  AABG <LX)LII E(G(A ABBlHJHH B(D0C8GPC 8F0A(B BBBD D8C0A(B BBBLx B_B B(A0A8G 8A0A(B BBBJ ,LhBNG r ABL |x$D_\DBBE A(D0GR 0A(A BBBA w 0A(A BBBA   HQ,,|BID J ABD <\(BID G ABG Y ABA LxtBBB B(A0A8JM 8A0A(B BBBA 4RDD J AAB$`<XTPAGy$lAPD`AA%D `$(APD`AA%D `$APD`AAP%D `$,hAPD`AAT%D `LlBGB B(A0A8N8A0A(B BBBLlBGB B(A0A8ND8A0A(B BBBL nBGB 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"@vpwi2xsf.f90read_atoms_.constprop.2MAIN__options.30.2224crtstuff.c__JCR_LIST__deregister_tm_clonesregister_tm_clones__do_global_dtors_auxcompleted.6973__do_global_dtors_aux_fini_array_entryframe_dummy__frame_dummy_init_array_entryerror_handler.f90__error_handler_MOD_routine_chainio_global.f90mp.f90msglen.5985mp_base.f90mp_world.f90__mp_world_MOD_library_modecryst_to_car.f90find_free_unit.f90latgen.f90__FRAME_END____JCR_END___GLOBAL_OFFSET_TABLE___init_array_end__init_array_start_DYNAMICdata_start_gfortran_os_error@@GFORTRAN_1.0parallel_max_integer_reduce_base_real_to___mp_MOD_mp_put_rm__mp_MOD_mp_max_iv__io_global_MOD_meta_ionode_id__mp_MOD_mp_alltoall_c3d_gfortran_st_flush@@GFORTRAN_1.0_gfortran_transfer_character_write@@GFORTRAN_1.4mpi_reduce___mp_MOD_mp_gatherv_ivread_atoms_memset@@GLIBC_2.2.5__io_global_MOD_ionode_id__libc_csu_fini__mp_MOD_mp_put_i1_gfortran_st_open@@GFORTRAN_1.0__mp_MOD_mp_bcast_r4d__mp_MOD_mp_put_iv_start__mp_MOD_mp_max_rv_gfortran_st_write_done@@GFORTRAN_1.0__mp_MOD_mp_min_r__mp_MOD_mp_root_sum_rm__mp_MOD_mp_get_rm__mp_MOD_mp_put_cv_gfortran_string_len_trim@@GFORTRAN_1.0__mp_MOD_mp_bcast_iv__mp_MOD_mp_end__gmon_start___Jv_RegisterClasses__mp_MOD_mp_circular_shift_left_r2d__mp_MOD_mp_circular_shift_left_i1mpi_comm_create_matches_mpi_comm_split__finimpi_abort___mp_world_MOD_world_commmpi_get_count_mpi_fortran_bottom___mp_MOD_mp_bcast_cv__mp_MOD_mp_sum_cm__mp_MOD_mp_bcast_rm_gfortran_st_inquire@@GFORTRAN_1.0malloc@@GLIBC_2.2.5__libc_start_main@@GLIBC_2.2.5__mp_MOD_mp_report__mp_MOD_mp_min_rv__error_handler_MOD_error_membcast_real___error_handler_MOD_init_error__mp_MOD_mp_bcast_l__mp_MOD_mp_get_comm_null__mp_MOD_mp_sum_c1__mp_MOD_mp_min_impi_comm_rank_mpi_fortran_status_ignore_bcast_logical_mpi_sendrecv_replace___mp_MOD_mp_gather_iv__mp_MOD_mp_bcast_lmmpi_gather___mp_MOD_mp_sum_im_ITM_deregisterTMCloneTablelatgen_mpi_fortran_statuses_ignore___mp_MOD_mp_abort__mp_MOD_mp_sum_rv__mp_MOD_mp_set_displs_IO_stdin_used__io_global_MOD_ionode_gfortran_st_set_nml_var@@GFORTRAN_1.0__mp_MOD_mp_bcast_c4dmpi_initialized__gfortran_stop_string@@GFORTRAN_1.0__mp_MOD_mp_gatherv_imfree@@GLIBC_2.2.5__mp_MOD_mp_sum_i1mpi_fortran_in_place___mp_MOD_mp_sum_iv_ITM_registerTMCloneTable__data_start_gfortran_st_read_done@@GFORTRAN_1.0reduce_base_integer__gfortran_set_options@@GFORTRAN_1.0__mp_MOD_mp_root_sum_cmparallel_max_real__gfortran_set_args@@GFORTRAN_1.0__mp_MOD_mp_bcast_rv__mp_MOD_mp_size_gfortran_internal_unpack@@GFORTRAN_1.0write_xsf_header___mp_MOD_mp_gatherv_rv__mp_world_MOD_mpime__mp_MOD_mp_circular_shift_left_c2dcryst_to_cart___mp_world_MOD_mp_world_startbcast_integer___mp_MOD_mp_sum_ct_gfortran_st_set_nml_var_dim@@GFORTRAN_1.0__mp_world_MOD_root__mp_world_MOD_nprocmpi_group_free___mp_MOD_mp_group_create__mp_MOD_mp_gather_i1__mp_MOD_mp_circular_shift_left_i2__mp_MOD_mp_get_cv_gfortran_st_close@@GFORTRAN_1.0parallel_min_real___TMC_END__mpi_fortran_argv_null___mp_MOD_mp_max_rmpi_alltoall___mp_MOD_mp_comm_create_gfortran_string_trim@@GFORTRAN_1.0__dso_handle__io_global_MOD_stdout__mp_MOD_mp_sum_r4d__mp_MOD_mp_bcast_lv__libc_csu_initmpi_init_thread__gfortran_transfer_character@@GFORTRAN_1.0__mp_world_MOD_mp_world_end__mp_MOD_mp_sum_rmmpi_barrier___mp_MOD_mp_stopreduce_base_integer_to__gfortran_transfer_real_write@@GFORTRAN_1.4__mp_MOD_mp_sum_r5dmpi_comm_group___mp_MOD_mp_gatherv_rm__mp_MOD_mp_sum_rmmmp_base_real_memmove@@GLIBC_2.2.5__mp_MOD_mp_bcast_i1mp_synchronize__gfortran_transfer_integer_write@@GFORTRAN_1.4__mp_MOD_mp_bcast_itmpi_fortran_errcodes_ignore__gfortran_st_write@@GFORTRAN_1.0__mp_MOD_mp_get_comm_self_gfortran_adjustl@@GFORTRAN_1.0__bss_startmpi_recv_reduce_base_real__gfortran_internal_pack@@GFORTRAN_1.0__error_handler_MOD_chop_name__mp_MOD_mp_bcast_c1mpi_comm_free_parallel_min_integer___mp_MOD_mp_bcast_ct__error_handler_MOD_warning__mp_MOD_mp_get_cm__mp_MOD_mp_bcast_zv__mp_MOD_mp_max_i__mp_MOD_mp_rank__mp_MOD_mp_comm_freeerrore__gfortran_stop_numeric_f08@@GFORTRAN_1.4__mp_MOD_mp_bcast_r5dmpi_send_string_length___mp_MOD_mp_bcast_cminfomsg_mpi_gatherv__gfortran_st_read@@GFORTRAN_1.0mpi_allreduce___mp_MOD_mp_start_end__mp_MOD_mp_barrier__mp_MOD_mp_get_rv__mp_MOD_mp_get_iv__mp_MOD_mp_sum_rt__mp_MOD_mp_min_iv__mp_MOD_mp_group_free__mp_MOD_mp_sum_r1__mp_MOD_mp_sum_c4d__mp_MOD_mp_comm_group__mp_MOD_mp_put_rv__mp_MOD_mp_bcast_z__io_global_MOD_qestdin__mp_MOD_mp_comm_split__error_handler_MOD_add_name__mp_MOD_mp_get_i1__mp_MOD_mp_sum_c6d__mp_MOD_mp_bcast_im__mp_MOD_mp_gatherv_cv_gfortran_transfer_real@@GFORTRAN_1.0mpi_group_incl___mp_MOD_mp_sum_itmpi_finalize__gfortran_compare_string@@GFORTRAN_1.0__mp_MOD_mp_bcast_rt__mp_MOD_mp_alltoall_i3dmpi_comm_size___mp_MOD_mp_circular_shift_left_i0_edata__mp_MOD_mp_bcast_r1__mp_MOD_mp_get_r1__mp_MOD_mp_bcast_c5d__mp_MOD_mp_sum_cmm__io_global_MOD_meta_ionode__mp_MOD_mp_sum_cvsqrt@@GLIBC_2.2.5memcpy@@GLIBC_2.14mp_base_integer_find_free_unit_main_initmpi_fortran_argvs_null___mp_MOD_mp_sum_c5d_gfortran_size0@@GFORTRAN_1.0mpi_bcast_latgen_conventional_