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S}ÃX [ rrkj2upf.f90 els oc epseu lchi nns rcut rcutus els_ rcutus_ rcut_ nns_ elsw ocw lchiw rab rho_atc rho_atc_ vloc0 vloc_ ikk2 lll ikk2_ lchi_ betar beta dion dion_ qqq qqq_ qfunc rho_at rho_at_ ddd qfunc_ ("Generated using Andrea Dal Corso code (rrkj3)") ("Author: Andrea Dal Corso Generation date: unknown")Info:(a75)(2e17.11,i5)(4e17.11,i5)(a2,2i3,f6.2)(a) Pseudopotential successfully read ("read_rrkj: error reading pseudopotential file") usage: rrkj2upf "file-to-be-converted"rrkj2upfoldformatted.UPF ('Output PP file in UPF format : ',a)unknown D Integer overflow when calculating the amount of memory to allocate Attempting to allocate already allocated variable '%s' At line 180 of file rrkj2upf.f90 Allocation would exceed memory limit At line 181 of file rrkj2upf.f90 At line 182 of file rrkj2upf.f90 Attempt to DEALLOCATE unallocated '%s' At line 192 of file rrkj2upf.f90 At line 212 of file rrkj2upf.f90 At line 227 of file rrkj2upf.f90 At line 228 of file rrkj2upf.f90 At line 236 of file rrkj2upf.f90 At line 239 of file rrkj2upf.f90 At line 241 of file rrkj2upf.f90 At line 243 of file rrkj2upf.f90 At line 245 of file rrkj2upf.f90 At line 248 of file rrkj2upf.f90 At line 253 of file rrkj2upf.f90 At line 258 of file rrkj2upf.f90 At line 260 of file rrkj2upf.f90 At line 262 of file rrkj2upf.f90 At line 264 of file rrkj2upf.f90 At line 266 of file rrkj2upf.f90 At line 268 of file rrkj2upf.f90 At line 274 of file rrkj2upf.f90 At line 276 of file rrkj2upf.f90 At line 278 of file rrkj2upf.f90 At line 286 of file rrkj2upf.f90 At line 83 of file rrkj2upf.f90 At line 87 of file rrkj2upf.f90 At line 93 of file rrkj2upf.f90 At line 94 of file rrkj2upf.f90 At line 95 of file rrkj2upf.f90 At line 96 of file rrkj2upf.f90 At line 97 of file rrkj2upf.f90 At line 98 of file rrkj2upf.f90 At line 129 of file rrkj2upf.f90 At line 134 of file rrkj2upf.f90 At line 139 of file rrkj2upf.f90 At line 146 of file rrkj2upf.f90 -q=-DT!)@write_upf.f90 (//a12)(1p4e19.11)(a13)("write_pseudo_rhoatom: error writing pseudopotential file")(//a10)(a2,i5,f6.2,t24,a)Wavefunction(a11) ("write_pseudo_pswfc: error writing pseudopotential file")(//a13)(t3,a9)(2i5,t24,a)Beta L(i6)(t3,a10)(t3,a8)(1p,i5,t24,a)Number of nonzero Dij(1p,2i5,e19.11)US(i5,a) nqf. If not zero, Qij's inside rinner are computed using qfcoef's(t5,a11)(i5,1pe19.11)(t5,a12)(3i5,t24,a)i j (l(j))(1pe19.11,t24,a)Q_int(a14) ("write_pseudo_nl: error writing pseudopotential file")("write_pseudo_local: error writing pseudopotential file")(//a9)(a10)("write_pseudo_nlcc: error writing pseudopotential file")(t3,a6)(t3,a7)("write_pseudo_mesh: error writing pseudopotential file")(4a5)(//a11)(t3,i2,t24,a)Version Number(t3,a,t24,a)ElementNC(a5,t24,a) Norm - Conserving pseudopotentialUltrasoft pseudopotential ("write_pseudo_header: unknown PP type ",A)(l5,t24,a)Nonlinear Core Correction(a,t24,a4,a) Exchange-Correlation functional(f17.11,t24,a)Z valenceTotal energy(2f11.5,t24,a) Suggested cutoff for wfc and rho(i5,t24,a)Max angular momentum componentNumber of points in meshNumber of Wavefunctions, Number of Projectors(a,t24,a2,a3,a6) Wavefunctionsnllocc(a12)(t24,a2,i3,f6.2) ("write_pseudo_header: error writing pseudopotential file")(a9)(a)(i5,t14,a) The Pseudo was generated with a Full-Relativistic Calculation The Pseudo was generated with a Scalar-Relativistic Calculation The Pseudo was generated with a Non-Relativistic CalculationLocal Potential cutoff radius(a2,2a3,a6,3a19) pnRcutRcut USE pseu(a2,2i3,f6.2,3f19.11)("write_pseudo_comment: error writing pseudopotential file")("*** PLEASE TEST BEFORE USING!!! ***") ("review the content of the PP_INFO fields")read_upf.f90 No blockscan_begin(a) ")(a)(A,": reading file name ",A)(A,": file not found") (A,": too many arguments ",i4)inpfile.f90 abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ ; Ha xe f $ h ت ج 8 x D ( 4 ( < h @
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__pseudo_mod_MOD_ecutrho __pseudo_mod_MOD_lmax __pseudo_mod_MOD_els __pseudo_mod_MOD_lchi __pseudo_mod_MOD_oc __pseudo_mod_MOD_qqq __pseudo_mod_MOD_qfunc __pseudo_mod_MOD_nqf __pseudo_mod_MOD_nqlc __pseudo_mod_MOD_qfcoef __pseudo_mod_MOD_rinner error_handler.f90 __error_handler_MOD_routine_chain io_global.f90 mp.f90 msglen.5931 mp_base.f90 mp_world.f90 __mp_world_MOD_library_mode find_free_unit.f90 inpfile.f90 ierr.1823 matches.f90 capital.f90 __FRAME_END__ __JCR_END__ _GLOBAL_OFFSET_TABLE_ __init_array_end __init_array_start _DYNAMIC data_start __upf_MOD_igcc __rrkj3_MOD_zmesh _gfortran_os_error@@GFORTRAN_1.0 parallel_max_integer_ reduce_base_real_to_ __mp_MOD_mp_put_rm __rrkj3_MOD_dx __mp_MOD_mp_max_iv __io_global_MOD_meta_ionode_id __mp_MOD_mp_alltoall_c3d __upf_MOD_rel write_upf_v1_ _gfortran_st_flush@@GFORTRAN_1.0 _gfortran_transfer_character_write@@GFORTRAN_1.4 mpi_reduce_ __mp_MOD_mp_gatherv_iv __upf_MOD_icorr __io_global_MOD_ionode_id __upf_MOD_qqq __libc_csu_fini __mp_MOD_mp_put_i1 _gfortran_st_open@@GFORTRAN_1.0 __rrkj3_MOD_qfunc_ __mp_MOD_mp_bcast_r4d __mp_MOD_mp_put_iv write_pseudo_pswfc_ __upf_MOD_lll __rrkj3_MOD_etotps_ _start __mp_MOD_mp_max_rv _gfortran_st_write_done@@GFORTRAN_1.0 __mp_MOD_mp_min_r __mp_MOD_mp_root_sum_rm __rrkj3_MOD_rmax __upf_MOD_lmax __mp_MOD_mp_get_rm __mp_MOD_mp_put_cv _gfortran_string_len_trim@@GFORTRAN_1.0 __rrkj3_MOD_rcloc_ __mp_MOD_mp_bcast_iv __mp_MOD_mp_end __gmon_start__ _Jv_RegisterClasses __upf_MOD_pseudotype __upf_MOD_qfcoef _fp_hw __mp_MOD_mp_circular_shift_left_r2d realloc@@GLIBC_2.0 __mp_MOD_mp_circular_shift_left_i1 mpi_comm_create_ __upf_MOD_etotps matches_ get_file_ __rrkj3_MOD_nns_ mpi_comm_split_ _fini __upf_MOD_nbeta __upf_MOD_elsw mpi_abort_ __mp_world_MOD_world_comm mpi_get_count_ remove_comments_from_string_ mpi_fortran_bottom_ __upf_MOD_betar __mp_MOD_mp_bcast_cv __mp_MOD_mp_sum_cm __mp_MOD_mp_bcast_rm _gfortran_st_inquire@@GFORTRAN_1.0 __rrkj3_MOD_mesh_ memset@@GLIBC_2.0 __rrkj3_MOD_rho_at_ __mp_MOD_mp_report __mp_MOD_mp_min_rv __error_handler_MOD_error_mem __rrkj3_MOD_igcx_ __libc_start_main@@GLIBC_2.0 bcast_real_ __error_handler_MOD_init_error __mp_MOD_mp_bcast_l __upf_MOD_dion __mp_MOD_mp_get_comm_null __mp_MOD_mp_sum_c1 __mp_MOD_mp_min_i __upf_MOD_igcx mpi_comm_rank_ mpi_fortran_status_ignore_ capital_ _gfortran_iargc@@GFORTRAN_1.0 bcast_logical_ __rrkj3_MOD_pseudotype_ mpi_sendrecv_replace_ __upf_MOD_rcut __upf_MOD_lchi __mp_MOD_mp_gather_iv __mp_MOD_mp_bcast_lm mpi_gather_ __mp_MOD_mp_sum_im __upf_MOD_rcutus _ITM_deregisterTMCloneTable exp@@GLIBC_2.0 write_pseudo_header_ mpi_fortran_statuses_ignore_ __mp_MOD_mp_abort __mp_MOD_mp_sum_rv __rrkj3_MOD_nlcc_ __mp_MOD_mp_set_displs _IO_stdin_used __io_global_MOD_ionode __upf_MOD_chi __upf_MOD_generated free@@GLIBC_2.0 __mp_MOD_mp_bcast_c4d mpi_initialized_ _gfortran_stop_string@@GFORTRAN_1.0 __upf_MOD_date_author __mp_MOD_mp_gatherv_im __rrkj3_MOD_nbeta_ __rrkj3_MOD_rcut_ __mp_MOD_mp_sum_i1 mpi_fortran_in_place_ __rrkj3_MOD_igcc_ __mp_MOD_mp_sum_iv _ITM_registerTMCloneTable __data_start _gfortran_st_read_done@@GFORTRAN_1.0 reduce_base_integer_ _gfortran_set_options@@GFORTRAN_1.0 imatches_ __mp_MOD_mp_root_sum_cm parallel_max_real_ _gfortran_set_args@@GFORTRAN_1.0 __mp_MOD_mp_bcast_rv __mp_MOD_mp_size _gfortran_internal_unpack@@GFORTRAN_1.0 __upf_MOD_vloc0 __mp_MOD_mp_gatherv_rv __mp_world_MOD_mpime __mp_MOD_mp_circular_shift_left_c2d __mp_world_MOD_mp_world_start bcast_integer_ _gfortran_concat_string@@GFORTRAN_1.0 write_pseudo_nl_ __rrkj3_MOD_iexch_ __rrkj3_MOD_dion_ _gfortran_runtime_error_at@@GFORTRAN_1.0 __rrkj3_MOD_xmin __upf_MOD_comment __mp_MOD_mp_sum_ct __mp_world_MOD_root __mp_world_MOD_nproc mpi_group_free_ __mp_MOD_mp_group_create __mp_MOD_mp_gather_i1 __mp_MOD_mp_circular_shift_left_i2 write_pseudo_rhoatom_ _gfortran_transfer_integer@@GFORTRAN_1.0 memcpy@@GLIBC_2.0 __x86.get_pc_thunk.bx __upf_MOD_qfunc isnumeric_ __rrkj3_MOD_lchi_ __mp_MOD_mp_get_cv _gfortran_st_close@@GFORTRAN_1.0 parallel_min_real_ __upf_MOD_ikk2 _gfortran_runtime_error@@GFORTRAN_1.0 __TMC_END__ mpi_fortran_argv_null_ __mp_MOD_mp_max_r mpi_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_init __rrkj3_MOD_qqq_ mpi_init_thread_ write_pseudo_local_ _gfortran_transfer_character@@GFORTRAN_1.0 __rrkj3_MOD_lmax_ __mp_world_MOD_mp_world_end __mp_MOD_mp_sum_rm mpi_barrier_ __upf_MOD_oc __upf_MOD_iexch __mp_MOD_mp_stop reduce_base_integer_to_ write_pseudo_comment_ _gfortran_transfer_real_write@@GFORTRAN_1.4 __mp_MOD_mp_sum_r5d mpi_comm_group_ __upf_MOD_rcloc __mp_MOD_mp_gatherv_rm __rrkj3_MOD_rcutus_ __mp_MOD_mp_sum_rmm __rrkj3_MOD_rel_ mp_base_real_ __mp_MOD_mp_bcast_i1 __rrkj3_MOD_icorr_ mp_synchronize_ _gfortran_transfer_integer_write@@GFORTRAN_1.4 __mp_MOD_mp_bcast_it mpi_fortran_errcodes_ignore_ __upf_MOD_rinner _gfortran_st_write@@GFORTRAN_1.0 __rrkj3_MOD_vloc_ __rrkj3_MOD_beta __upf_MOD_nwfs __mp_MOD_mp_get_comm_self __upf_MOD_mesh _gfortran_adjustl@@GFORTRAN_1.0 __bss_start mpi_recv_ malloc@@GLIBC_2.0 _gfortran_transfer_logical@@GFORTRAN_1.0 reduce_base_real_ _gfortran_internal_pack@@GFORTRAN_1.0 __error_handler_MOD_chop_name __mp_MOD_mp_bcast_c1 __upf_MOD_ntwfc mpi_comm_free_ __rrkj3_MOD_ddd parallel_min_integer_ __upf_MOD_els __mp_MOD_mp_bcast_ct __upf_MOD_rho_at __rrkj3_MOD_oc_ __error_handler_MOD_warning __mp_MOD_mp_get_cm __mp_MOD_mp_bcast_zv write_pseudo_mesh_ __rrkj3_MOD_chi_ __mp_MOD_mp_max_i __mp_MOD_mp_rank __mp_MOD_mp_comm_free __upf_MOD_ecutwfc convert_rrkj_ errore_ lowercase_ _gfortran_transfer_logical_write@@GFORTRAN_1.4 __upf_MOD_lchiw _gfortran_stop_numeric_f08@@GFORTRAN_1.4 __mp_MOD_mp_bcast_r5d __upf_MOD_nqf __upf_MOD_nlcc mpi_send_ __mp_MOD_mp_bcast_cm memmove@@GLIBC_2.0 input_from_file_ infomsg_ mpi_gatherv_ dftname_ __upf_MOD_rho_atc _gfortran_st_rewind@@GFORTRAN_1.0 __upf_MOD_ecutrho _gfortran_st_read@@GFORTRAN_1.0 mpi_allreduce_ __mp_MOD_mp_start _end __mp_MOD_mp_barrier __mp_MOD_mp_get_rv __upf_MOD_rab __mp_MOD_mp_get_iv __mp_MOD_mp_sum_rt __mp_MOD_mp_min_iv __upf_MOD_ocw __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 __rrkj3_MOD_ikk2_ __mp_MOD_mp_bcast_im __upf_MOD_epseu write_pseudo_nlcc_ __mp_MOD_mp_gatherv_cv _gfortran_transfer_real@@GFORTRAN_1.0 mpi_group_incl_ __mp_MOD_mp_sum_it __rrkj3_MOD_titleps __upf_MOD_zp mpi_finalize_ _gfortran_compare_string@@GFORTRAN_1.0 __mp_MOD_mp_bcast_rt __mp_MOD_mp_alltoall_i3d mpi_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 __upf_MOD_r __upf_MOD_nns __upf_MOD_nqlc __pseudo_mod_MOD_read_pseudo __rrkj3_MOD_els_ __mp_MOD_mp_sum_cv __rrkj3_MOD_rho_atc_ _gfortran_get_command_argument_i4@@GFORTRAN_1.0 read_rrkj_ __rrkj3_MOD_zp_ __upf_MOD_psd mp_base_integer_ find_free_unit_ main _init mpi_fortran_argvs_null_ __mp_MOD_mp_sum_c5d _gfortran_size0@@GFORTRAN_1.0 mpi_bcast_ __upf_MOD_nv __rrkj3_MOD_nwfs_