Respected Sir, During the installation of Wien2k_16 in CentOS- 7 operating sste! " use follo#ing procedure $lease go through it and gi%e !e suggestion for i!pro%e!ent& '(Co!!and are in red latters and result displa is in )lack * 1& Create Create a fold folder er in in ho!e ho!e deri% deri%ee in Cen CentOS tOS 7 2& past pastee the W"+ W"+2k_ 2k_16&t 16&tar ar file file fro! fro! pende penderi%e ri%e & ope open n the ffold older er in ter! ter!ina inall #indo #indo# # use follo#ing co!!ands 1& ta tarr .f.f- W"+ W"+2k 2k_1 _16& 6&ta tarr 2& gun/ip (g/ & ch ch!o !od d 0. e. e.pa pand nd_l _lap ap# # & & &e. e.pa pand nd_l _lap ap# # follo#ing result #ill displa tar -.f SRC_2DRopti!i/e&tar tar -.f SRC_af!input&tar tar -.f SRC_ai!&tar tar -.f SRC_arro#s&tar tar -.f SRC_)alsac-utils&tar tar -.f SRC_3err$"&tar tar -.f SRC_)roadening&tar tar -.f SRC_cif2struct&tar tar -.f SRC_cl!addsu)&tar tar -.f SRC_cl!cop&tar tar -.f SRC_dipan&tar tar -.f SRC_dstart&tar tar -.f SRC_elast&tar tar -.f SRC_eosfit6&tar tar -.f SRC_eosfit&tar tar -.f SRC_filt%ec&tar tar -.f SRC_fsgen&tar tar -.f SRC_4lo)als&tar tar -.f SRC_hf&tar tar -.f SRC_init.spec&tar tar -.f SRC_"Relast&tar tar -.f SRC_irrep&tar tar -.f SRC_5oint&tar tar -.f SRC_kgen&tar tar -.f SRC_kra!&tar tar -.f SRC_lap#&tar tar -.f SRC_lap#1&tar tar -.f SRC_lap#2&tar tar -.f SRC_lap#&tar tar -.f SRC_lap#&tar tar -.f SRC_lap#7&tar tar -.f SRC_lap#d!&tar tar -.f SRC_lap#so&tar tar -.f SRC_lcore&tar
tar -.f SRC_li)&tar tar -.f SRC_lorent/&tar tar -.f SRC_lstart&tar tar -.f SRC_!ini&tar tar -.f SRC_!i.er&tar tar -.f SRC_n!r&tar tar -.f SRC_nn&tar tar -.f SRC_optic&tar tar -.f SRC_opti!i/e&tar tar -.f SRC_or)&tar tar -.f SRC_pairhess&tar tar -.f SRC_phonon&tar tar -.f SRC_8tl&tar tar -.f SRC_refor!at&tar tar -.f SRC_sgroup&tar tar -.f SRC_spacegroup&tar tar -.f SRC_spaghetti&tar tar -.f SRC_structeditor&tar tar -.f SRC_su!hfpara&tar tar -.f SRC_su!para&tar tar -.f SRC_supercell&tar tar -.f SRC_s!!etr&tar tar -.f SRC_s!!etso&tar tar -.f SRC&tar tar -.f SRC_telnes&tar tar -.f SRC_te!plates&tar tar -.f SRC_tetra&tar tar -.f SRC_9!aker&tar tar -.f SRC_trig&tar tar -.f SRC_t.spec&tar tar -.f SRC_usersguide_ht!l&tar tar -.f SRC_%ecpratt&tar tar -.f SRC_#2#e)&tar tar -.f SRC_#2#&tar tar -.f SRC_#plot&tar tar -.f e.a!ple_struct_files&tar SRC1ato!fi._cl!_lap# SRC1ato!fi._cl !_lap# copied and linked to 1ato!fi._cl! SRC1ato!fi._in2_lap# SRC1ato!fi._in2_ lap# copied and linked to 1ato!fi._in2 SRC1ato!fi._lap# copied and linked to 1ato!fi. SRC1ato!fi._struct_lap# SRC1ato!fi._stru ct_lap# copied and linked to 1ato!fi._struct SRCadd5oint-updn_lap# SRCadd5oint-updn_l ap# copied and linked to add5oint-updn SRCana2D_lap# copied and linked to ana2D SRCana_elast_lap# copied and linked to ana_elast SRCana_elast_pressure_lap# SRCana_elast_pressur e_lap# copied and linked to ana_elast_pressure ana_elast_pressur e SRCanalse_lap# copied and linked to analse SRCanalse_phonon_lap# copied and linked to analse_phonon SRC)ashti!e2csh&pl_lap# SRC)ashti!e2csh& pl_lap# copied and linked to )ashti!e2csh&pl )ashti!e2csh& pl SRCcancel_lap# copied and linked to cancel SRCCgrace_conf_lap# copied and linked to Cgrace_conf
SRCCgrace_dos_lap# copied and linked to Cgrace_dos SRCCgrace_lap# copied and linked to Cgrace SRCcheckco!ple._lap# copied and linked to checkco!ple. SRCcheckin#plot_lap# SRCcheckin#plot_l ap# copied and linked to checkin#plot SRCcheck_lap# copied and linked to check SRCCheck-!i.ing_lap# copied and linked to Check-!i.ing SRCcheckpara!_lap# copied and linked to checkpara! SRCclean_lap# copied and linked to clean SRCcl!e.trapol_lap# SRCcl!e.trapol_l ap# copied and linked to cl!e.trapol SRCconfigure_int_lap# SRCconfigure_int_l ap# copied and linked to configure_int SRCcreate_add_ato!_cl!su!_lap# SRCcreate_add_ato!_ cl!su!_lap# copied and linked to create_add_ato!_cl!su! create_add_ato!_cl !su! SRCcurrent2d._lap# copied and linked to current2d. SRCCur%e_lap# copied and linked to Cur%e SRCdosplot2_lap# copied and linked to dosplot2 SRCdosplot_all_lap# SRCdosplot_all_lap # copied and linked to dosplot_all SRCdosplot_lap# copied and linked to dosplot SRCdstartpara_lap# copied and linked to dstartpara SRCelast_setup_input&pl_lap# SRCelast_setup_inpu t&pl_lap# copied and linked to elast_setup_input&pl elast_setup_input& pl SRCelast_setup_lap# SRCelast_setup_lap # copied and linked to elast_setup SRCelast_setup_pressure_lap# SRCelast_setup_pres sure_lap# copied and linked to elast_setup_pressure elast_setup_pres sure SRCeplot2D_lap# copied and linked to eplot2D SRCeplot_lap# copied and linked to eplot SRCe.pand_lap# copied and linked to e.pand SRCe.tractai!_lap# SRCe.tractai!_lap # copied and linked to e.tractai! SRCfi.error_lap# copied and linked to fi.error SRCfsgen_lap# copied and linked to fsgen SRCgetdata_lap# copied and linked to getdata SRCgi))s_lap# copied and linked to gi))s SRCgrepline_lap# copied and linked to grepline SRChelp_lap# copied and linked to help SRChfpara_lap# copied and linked to hfpara SRCiniel_pressure_in2reader&pl_lap# SRCiniel_pressure_i n2reader&pl_lap# copied and linked to iniel_pressure_in2reader&pl iniel_pressure_in2r eader&pl SRCiniel_pressure_reader&pl_lap# SRCiniel_pressure_r eader&pl_lap# copied and linked to iniel_pressure_reader&pl iniel_pressure_r eader&pl SRCinit_elast_lap# copied and linked to init_elast SRCinit_elast_pressure_lap# SRCinit_elast_pres sure_lap# copied and linked to init_elast_pressure init_elast_pressur e SRCinit_hf_lap# copied and linked to init_hf SRCinit_lap# copied and linked to init SRCinit_!)5_lap# copied and linked to init_!)5 SRCinit_phonon_lap# copied and linked to init_phonon SRCinitso_lap# copied and linked to initso SRCinit_#2#_lap# SRCinit_#2#_lap # copied and linked to init_#2# SRCinstgen_lap# copied and linked to instgen SRCirreppara_lap# copied and linked to irreppara SRC5oin%ec_lap# copied and linked to 5oin%ec SRClap#para_lap# copied and linked to lap#para SRClap#1para_lap# copied and linked to lap#1para SRClap#2para_lap# copied and linked to lap#2para SRClap#d!para_lap# SRClap#d!para_lap # copied and linked to lap#d!para SRClap#sopara_lap# copied and linked to lap#sopara
SRC!ake-diff-dir_lap# copied and linked to !ake-diff-dir SRC!ake_inso_lap# copied and linked to !ake_inso SRC!akescratch_lap# copied and linked to !akescratch SRC!akestruct_lap# copied and linked to !akestruct SRC!igrate_lap# copied and linked to !igrate SRC!in_lap# copied and linked to !in SRCold%ec2%ec_lap# copied and linked to old%ec2%ec SRCopticpara_lap# copied and linked to opticpara SRCopticplot_lap# copied and linked to opticplot SRCpara)olfit_lap# copied and linked to para)olfit SRCparseline_lap# copied and linked to parseline SRCperiodic_ta)le_lap# SRCperiodic_ta)le_ lap# copied and linked to periodic_ta)le SRCprepare_#2#dir_lap# SRCprepare_#2#dir_ lap# copied and linked to prepare_#2#dir SRCprepare_.sf_lap# copied and linked to prepare_.sf SRC8su)-5o)-ll_lap# SRC8su)-5o)-ll_lap # copied and linked to 8su)-5o)-ll SRC8su)-5o)-sge_lap# copied and linked to 8su)-5o)-sge SRC8su)-#ien5o)_lap# SRC8su)-#ien5o)_l ap# copied and linked to 8su)-#ien5o) SRC8tlpara_lap# copied and linked to 8tlpara SRCreduce_r!t_lap# copied and linked to reduce_r!t SRCrena!e_files_lap# SRCrena!e_files_l ap# copied and linked to rena!e_files SRCrestore_lap# copied and linked to restore SRCrhoplot_lap# copied and linked to rhoplot SRCrunaf!_lap# copied and linked to runaf! SRCrun_)andplothf_lap# copied and linked to run_)andplothf SRCruneece_lap# copied and linked to runeece SRCrunfs!_lap# copied and linked to runfs! SRCrun_kgenhf_lap# copied and linked to run_kgenhf SRCrun_lap# copied and linked to run SRCrunsp_c_lap# copied and linked to runsp_c SRCrunsp_lap# copied and linked to runsp SRCrun_%nonloc_lap# copied and linked to run_%nonloc SRCsa%e_lap# copied and linked to sa%e SRCscf!onitor_lap# copied and linked to scf!onitor SRCset2D_lap# copied and linked to set2D SRCsetr!t_lap# copied and linked to setr!t SRCsiteconfig_lap# copied and linked to siteconfig SRCspecplot_lap# copied and linked to specplot SRCtestco!ple._lap# copied and linked to testco!ple. SRCtestcon%_lap# copied and linked to testcon% SRCtestpara1_lap# copied and linked to testpara1 SRCtestpara2_lap# copied and linked to testpara2 SRCtestpara_lap# copied and linked to testpara SRCupdate_all_lap# copied and linked to update_all SRCupdate_lap# copied and linked to update SRCupdate_rest_lap# copied and linked to update_rest SRCupdate_scf_lap# copied and linked to update_scf SRCuserconfig_lap# copied and linked to userconfig SRC%ec2old_lap# copied and linked to %ec2old SRC%ec2pratt_lap# copied and linked to %ec2pratt
SRC#2#para_lap# copied and linked to #2#para SRC#annier:_lap# copied and linked to #annier: SRC#plot2.sf_lap# copied and linked to #plot2.sf SRC#plotpara_lap# copied and linked to #plotpara SRC#rite_in1_lap# copied and linked to #rite_in1 SRC#rite_in8_lap# copied and linked to #rite_in8 SRC#rite_insp_lap# copied and linked to #rite_insp SRC#rite_in#f_lap# copied and linked to #rite_in#f SRC#rite_#in_lap# copied and linked to #rite_#in SRC._lap# copied and linked to . SRC._n!r_lap# copied and linked to ._n!r SRC.spec_lap# copied and linked to .spec case&cf_d_eg_t2g linked to te!plate&cf_d_eg_t2g case&cf_d_!!2 linked to te!plate&cf_d_!!2 case&cf_d_nonrel linked to te!plate&cf_d_nonrel case&cf_d_or)!o!ent linked to te!plate&cf_d_or)!o!ent case&cf_d_rel linked to te!plate&cf_d_rel case&cf_f_!!2 linked to te!plate&cf_f_!!2 case&cf_f_nonrel linked to te!plate&cf_f_nonrel case&cf_f_rel linked to te!plate&cf_f_rel case&cf_p_cu)ic linked to te!plate&cf_p_cu)ic case&cf_p_nonrel linked to te!plate&cf_p_nonrel case&cf_p_rel linked to te!plate&cf_p_rel case&cf_s_rel linked to te!plate&cf_s_rel case&constraint linked to te!plate&constraint case&ina)p_)5 linked to te!plate&ina)p_)5 case&ina)p_ne# linked to te!plate&ina)p_ne# case&ina)p_orig linked to te!plate&ina)p_orig case&ina)p_sc linked to te!plate&ina)p_sc case&in linked to te!plate&in case&inc linked to te!plate&inc case&in7 linked to te!plate&in7 case&inai! linked to te!plate&inai! case&ina%er. linked to te!plate&ina%er. case&in) linked to te!plate&in) case&incl!cop linked to te!plate&incl!cop case&indftd linked to te!plate&indftd case&indipan linked to te!plate&indipan case&ind! linked to te!plate&ind! case&ind!ftpr linked to te!plate&ind!ftpr case&ineece linked to te!plate&ineece case&inelastp1 linked to te!plate&inelastp1 case&inhf linked to te!plate&inhf case&in5oint linked to te!plate&in5oint case&inkra! linked to te!plate&inkra! case∈ linked to te!plate∈ case&in!_%resp linked to te!plate&in!_%resp case&innes linked to te!plate&innes case&innlo_<< linked to te!plate&innlo_<<
case&innlo_tet linked to te!plate&innlo_tet case&inop linked to te!plate&inop case&inor) linked to te!plate&inor) case&in8 linked to te!plate&in8 case&inso linked to te!plate&inso case&insp linked to te!plate&insp case&int linked to te!plate&int case&in#f linked to te!plate&in#f case&in#plot linked to te!plate&in#plot case&in.s linked to te!plate&in.s case&in.sf linked to te!plate&in.sf case&struct linked to te!plate&struct case&%or)dn_19 linked to te!plate&%or)dn_19 case&%or)up_19 linked to te!plate&%or)up_19 casefrot linked to te!platefrot casein linked to te!platein 9race)ack '!ost recent call last*= >ile ?@stringA?, line 1, in @!oduleA "!port+rror= o !odule na!ed nu!p u!$-1&6&2 not found, instead ou ha%e= 3err$" #ill not #ork #ith earlier %ersions and has )een tested onl #ith 1&6&2 and 1&:&2 configuring 3err-$" 'config&p*= setting D+>B9_3"_$B9E to ho!eakashSoftSRC_3err$"3err$" and D+>B9_$F9EO_$B9E to usr)inpthon2&7 W"+ is no# e.panded& 9he shell-script co!!ands #ere copied and links created& 9o configure our >ortran-e.ecuta)les run= &siteconfig_lap#
#rite &siteconfig_lap# in local host ter!inal ((((((((((((((((((((((((((((((((((((((((((((((((((((((((( ( W"+ 2k ( ( site configuration ( (((((((((((((((((((((((((((((((((((((((((((((((((((((((((
9his is the first ti!e that ou install W"+2k on this co!puter& $lease follo# the su)se8uent steps to set up W"+2k&
"t see!s ou do not ha%e the intel fortran co!piler in our path& Fou need a f: co!piler for the installation of W"+2k and= a* ou ha%e another f: co!piler installed and in our path& Continue &&& )* ou ha%e ifort installed, )ut it is not in our path& S9O$ and put t#o lines like=
source path_#here_co!piler_is_installedifort%ars&'c*sh intel6Gia2 'source path_#here_co!piler_is_installed!kl%arsHe!6tG2I&'c*sh* for earlier ifort %ersions into our &)ashrc G &cshrc startup file& c* S9O$ and install ifort0!kl for our platfor! 'or an alternate co!piler* continue or stop 'cs*
use co!!and c >ollo#ing result displa ((((((((((((((((((((((((((((((((((((((((((((((((((((((((( ( W"+ ( ( site configuration ( ((((((((((((((((((((((((((((((((((((((((((((((((((((((((( ast configuration= Wed ;ar J 22=2=2 "S9 217 Wien Kersion= W"+2k_16&1 'Release 1212216* Sste!= unkno#n
S C O $ D R L
specif a sste! specif co!piler specif co!piler options, 3BS and B$BC< configure $arallel e.ecution Di!ension $ara!eters Co!pileReco!pile pdate a package $erl path 'if not in usr)inperl* Luit
Selection=
press S (((((((((((((((((((((( ( Specif a sste! ( (((((((((((((((((((((( Current sste! is= unkno#n " inu. '"ntel ifort co!piler '12& or later*0!kl '0intel!pi** "1 inu.0SR;-)atchsste! '"ntel ifort '12& or later*0!kl0intel!pi* K inu. 'gfortran co!piler 0 Open3las* not updated older options= M inu. '"ntel ifort : or 1 co!piler 0 !kl :& * < inu. '"ntel ifort 11& co!piler 0 !kl * <1 inu. '"ntel ifort 11&1 co!piler 0 !kl * B B"N 4 4++R"C 'ou ha%e to define e%erthing * inu. '$4" co!piler* 'not updated*
$ W S S1 1 ; L
inu. '$athscale co!piler* 'not updated* inu. '4: co!piler 0 gotoli)* 'not updated* S4" 'Origin* 'not updated* S4" Blti. #ith "ntel 7&1 co!piler* 'not updated* S 'not updated* inu. 'ahe >:7 co!piler* 'not updated* ;ac '!ac g 0 a)soft co!piler* 'not updated* Luit
use co!!and K for ' V Next command C result
Linux (gfortran compiler + OpenBlas))
((((((((((((((((((((((( ( Specif co!pilers ( ((((((((((((((((((((((( Reco!!ended setting for f: co!piler= gfortran Current selection= gfortran Four co!piler= gfortran Changing Co!piler to gfortran Reco!!ended setting for C co!piler= cc Current selection= cc Four co!piler= cc
result displa Changing Co!piler to cc = Changing Co!pilers to gfortran and cc in= SRC_2DRopti!i/e SRC_af!input SRC_ai! SRC_arro#s SRC_)alsac-utils SRC_)roadening SRC_cif2struct SRC_cl!addsu) SRC_cl!cop SRC_dipan SRC_dstart SRC_elast SRC_eosfit SRC_eosfit6 SRC_filt%ec SRC_fsgen SRC_hf SRC_init.spec SRC_"Relast SRC_irrep
SRC_5oint SRC_kgen SRC_kra! SRC_lap# SRC_lap#1 SRC_lap#2 SRC_lap# SRC_lap# SRC_lap#7 SRC_lap#d! SRC_lap#so SRC_lcore SRC_lorent/ SRC_lstart SRC_!ini SRC_!i.er SRC_n!r SRC_nn SRC_optic SRC_opti!i/e SRC_or) SRC_pairhess SRC_phonon SRC_8tl SRC_refor!at SRC_sgroup SRC_spacegroup SRC_spaghetti SRC_su!hfpara SRC_su!para SRC_supercell SRC_s!!etr SRC_s!!etso SRC_telnes SRC_tetra SRC_9!aker SRC_trig SRC_t.spec SRC_%ecpratt SRC_#2# SRC_#plot SRC_li))las_lap# SRC_li)lapack_lap# SRC_structeditorSRC_nc!s!!etr SRC_structeditorSRC_read#rite SRC_structeditorSRC_struct2!ol SRC_structeditorSRC_structgen Four >ortran co!piler #ill )e gfortran&
Four C co!piler #ill )e cc& $ress R+9R to continue ((((((((((((((((((((((((((((((((((((((((((((((((((((((((( ( W"+ ( ( site configuration ( ((((((((((((((((((((((((((((((((((((((((((((((((((((((((( ast configuration= Wed ;ar J 22=2=2 "S9 217 Wien Kersion= W"+2k_16&1 'Release 1212216* Sste!= unkno#n
S C O $ D R L
specif a sste! specif co!piler specif co!piler options, 3BS and B$BC< configure $arallel e.ecution Di!ension $ara!eters Co!pileReco!pile pdate a package $erl path 'if not in usr)inperl* Luit
Selection=
o# press O in site configuration site (((((((((((((((((((((((((((((( ( Specif co!piler options ( (((((((((((((((((((((((((((((( $+BS+ O9+= 3est perfor!ance can )e o)tained #ith processor specific options& Ker i!portant for speed-up is an opti!i/ed 3BS 'like !kl, Open3las, essl, &&* instead of the si!ple ?-l)las_lap#? >or !ore info see http=###ien2k&atreg_userfa8 searching &&&& " could not find the Open3las-li)rar $lease check #hether Open3las is installed at all and #here ';an inu. %ersions include Open3las, or ou can do#nload it fro! http=###&open)las&net* Without Open3las ou !ust use the )las_lap# li)rar in SRC_li) 'large perfor!ance loss* Eit +nter to continue again +nter Reco!!ended options for sste! linu.gfortran are= Co!piler options= -ffree-for! -O2 -ffree-line-length-none inker >lags= '>O$9* -&&SRC_li) $reprocessor flags= P-D$arallelP R_"3 'B$BC<03BS*= -lopen)las -llapack
Current settings= O Co!piler options= -ffree-for! -O2 -ffree-line-length-none > >>9W options= N "3N options= + +$B options= inker >lags= '>O$9* -&&SRC_li) $ $reprocessor flags P-D$arallelP R R_"3 'B$BC<03BS*= -lopen)las -llapack > >>9W_"3S= N "3NC_"3S= + +$B_"3S= S Sa%e and Luit L Luit and a)andon changes 9o change an ite! select option&
Selection= press S ((((((((((((((((((((((((((((((( ( Changing co!piler options ( ((((((((((((((((((((((((((((((( changing ;akefile in SRC_li))las_lap# changing ;akefile in SRC_li)lapack_lap# o ;akefile&orig in SRC_structeditorSRC_li), lea%ing director& changing ;akefile in SRC_structeditorSRC_nc!s!!etr changing ;akefile in SRC_structeditorSRC_read#rite changing ;akefile in SRC_structeditorSRC_struct2!ol changing ;akefile in SRC_structeditorSRC_structgen changing ;akefile in SRC_2DRopti!i/e changing ;akefile in SRC_af!input changing ;akefile in SRC_ai! changing ;akefile in SRC_arro#s changing ;akefile in SRC_)alsac-utils o ;akefile&orig in SRC_3err$", lea%ing director& changing ;akefile in SRC_)roadening changing ;akefile in SRC_cif2struct changing ;akefile in SRC_cl!addsu) changing ;akefile in SRC_cl!cop changing ;akefile in SRC_dipan changing ;akefile in SRC_dstart changing ;akefile in SRC_elast changing ;akefile in SRC_eosfit changing ;akefile in SRC_eosfit6 changing ;akefile in SRC_filt%ec changing ;akefile in SRC_fsgen o ;akefile&orig in SRC_4lo)als, lea%ing director& changing ;akefile in SRC_hf changing ;akefile in SRC_init.spec
changing ;akefile in SRC_"Relast changing ;akefile in SRC_irrep changing ;akefile in SRC_5oint changing ;akefile in SRC_kgen changing ;akefile in SRC_kra! changing ;akefile in SRC_lap# changing ;akefile in SRC_lap#1 changing ;akefile in SRC_lap#2 changing ;akefile in SRC_lap# changing ;akefile in SRC_lap# changing ;akefile in SRC_lap#7 changing ;akefile in SRC_lap#d! changing ;akefile in SRC_lap#so changing ;akefile in SRC_lcore o ;akefile&orig in SRC_li), lea%ing director& changing ;akefile in SRC_lorent/ changing ;akefile in SRC_lstart changing ;akefile in SRC_!ini changing ;akefile in SRC_!i.er changing ;akefile in SRC_n!r changing ;akefile in SRC_nn changing ;akefile in SRC_optic changing ;akefile in SRC_opti!i/e changing ;akefile in SRC_or) changing ;akefile in SRC_pairhess changing ;akefile in SRC_phonon changing ;akefile in SRC_8tl changing ;akefile in SRC_refor!at changing ;akefile in SRC_sgroup changing ;akefile in SRC_spacegroup changing ;akefile in SRC_spaghetti o ;akefile&orig in SRC_structeditor, lea%ing director& changing ;akefile in SRC_su!hfpara changing ;akefile in SRC_su!para changing ;akefile in SRC_supercell changing ;akefile in SRC_s!!etr changing ;akefile in SRC_s!!etso changing ;akefile in SRC_telnes o ;akefile&orig in SRC_te!plates, lea%ing director& changing ;akefile in SRC_tetra changing ;akefile in SRC_9!aker changing ;akefile in SRC_trig changing ;akefile in SRC_t.spec o ;akefile&orig in SRC_usersguide_ht!l, lea%ing director& changing ;akefile in SRC_%ecpratt changing ;akefile in SRC_#2# o ;akefile&orig in SRC_#2#e), lea%ing director& changing ;akefile in SRC_#plot
$ress R+9R to continue ((((((((((((((((((((((((((((((((((((((((((((((((((((((((( ( W"+ ( ( site configuration ( ((((((((((((((((((((((((((((((((((((((((((((((((((((((((( ast configuration= Wed ;ar J 22=2=2 "S9 217 Wien Kersion= W"+2k_16&1 'Release 1212216* Sste!= unkno#n
S C O $ D R L
specif a sste! specif co!piler specif co!piler options, 3BS and B$BC< configure $arallel e.ecution Di!ension $ara!eters Co!pileReco!pile pdate a package $erl path 'if not in usr)inperl* Luit
Selection=
Bgain site configuration site press $ result displa (((((((((((((((((((((((((((((((((( ( Configure parallel e.ecution ( (((((((((((((((((((((((((((((((((( 9hese options are stored in parallel_options of W"+ROO9 Fou can change the! later also !anuall& "f ou ha%e onl O+ !ulti-core node 'O+ shared !e!or sste!* it is nor!all )etter to start 5o)s in the )ackground rather than using re!ote co!!ands& "f ou select a shared !e!or sste! W"+ #ill ) default not use re!ote shell co!!ands 'S+_R+;O9+ and ;$"_R+;O9+ Q in parallel_options* and set the default granularit to 1& Fou still can o%erride this default granularit in our &!achines file& Fou !a also set a specific 9BS shared !e!or parallel co!puters ans#er ne.t 8uestion #ith Shared ;e!or Brchitecture '*= n Do ou kno#need a co!!and to )ind our 5o)s to specific nodes 'like taskset -c*& +nter our_specific_co!!and= n
On !ost !pi-2 %ersions, it is )etter to start an !pi5o) on the original !achine and not %ia ssh on a re!ote sste!& "f ou are using !pi2 set ;$"_R+;O9+ to Set ;$"_R+;O9+ to 1= 1
(((((((((((((((((((((((((((((((((( ( Configure parallel e.ecution ( (((((((((((((((((((((((((((((((((( $arallel e.ecution !akes use of re!ote shells& On !ost co!puters these are na!ed ?rsh or ssh?& & $lease specif the na!e of the re!ote shell co!!and= On linu.gfortran sste!s the re!ote shell nor!all is ssh, #hich #ill )e used as default& Re!ote shell 'default is ssh* Q (((((((((((((((((((((((((((((((((((((((((((((((((((((((( Do ou ha%e ;$", Scalapack, +$B, and >>9W installed and intend to run finegrained parallel 9his is useful onl for 3"4 cases ' ato!s and !ore unit cell* and our EBRDWBR+ has at least 16 cores 'or is a cluster #ith "nfini)and* Fou need to <OW details a)out our installed ;$", +$B, and >>9W * 'n* n ((((((((((((((((((((((((((((((((((((((((((((((((((((((((( ( W"+ ( ( site configuration ( ((((((((((((((((((((((((((((((((((((((((((((((((((((((((( ast configuration= Wed ;ar J 22=2=2 "S9 217 Wien Kersion= W"+2k_16&1 'Release 1212216* Sste!= unkno#n
S C O $ D R L
specif a sste! specif co!piler specif co!piler options, 3BS and B$BC< configure $arallel e.ecution Di!ension $ara!eters Co!pileReco!pile pdate a package $erl path 'if not in usr)inperl* Luit
Selection=
press R on site configuration site then result displa (((((((((((((((((((((((((((((((((((( ( Co!pileReco!pile progra!s ( (((((((((((((((((((((((((((((((((((( B Co!pile all progra!s 'suggested* S Select progra! L Luit Selection= a r! -f (&o (&list (&pr5 &&li))las_lap#&a gfortran -c ffree-for! -O2 -ffree-line-length-none )las_lap#1&f !ake= gfortran= Co!!and not found !ake= ((( &&li))las_lap#&a')las_lap#1&o*T +rror 127 r! -f (&o (&list (&pr5 &&li)lapack_lap#&a gfortran -c ffree-for! -O2 -ffree-line-length-none lapack_lap#1&f !ake= gfortran= Co!!and not found !ake= ((( &&li)lapack_lap#&a'lapack_lap#1&o*T +rror 127 SRC_2DRopti!i/e &&& r! -f (&o clean gfortran ffree-for! -O2 -ffree-line-length-none -c f!inenefitCOB&f !ake= gfortran= Co!!and not found !ake= ((( f!inenefitCOB&oT +rror 127 SRC_af!input &&& r! -f af!input&o af!input&$ af!input&pr5 U af!input&.ref gfortran ffree-for! -O2 -ffree-line-length-none -c af!input&f !ake= gfortran= Co!!and not found !ake= ((( af!input&oT +rror 127 SRC_ai! &&& r! -f (&o _t!p_&( (&$ &real &co!ple. (V (&!od if -f &co!ple. T then U !ake clean U fi touch &real !ake 9F$+QPR+BP 9F$+_CO;;+9QPX_R+BP &ai! !ake1T= +ntering director Yho!eakashSoftSRC_ai!P !oduls&frc= R+B %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !oduls_t!p&f !ake1T= gfortran= Co!!and not found
!ake1T= ((( !oduls&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_ai!P !ake= ((( realT +rror 2 if -f &real T then U !ake clean U fi !ake1T= +ntering director Yho!eakashSoftSRC_ai!P r! -f (&o _t!p_&( (&$ &real &co!ple. (V (&!od !ake1T= ea%ing director Yho!eakashSoftSRC_ai!P touch &co!ple. !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPX_CO;$+NP &ai!c !ake1T= +ntering director Yho!eakashSoftSRC_ai!P !oduls&frc= CO;$+N %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !oduls_t!p&f !ake1T= gfortran= Co!!and not found !ake1T= ((( !oduls&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_ai!P !ake= ((( co!ple.T +rror 2 SRC_arro#s &&& r! -f gtfna!&o arro#s&o rotdef&o outerr&o U arro#s&.ref (&!od gfortran ffree-for! -O2 -ffree-line-length-none !ake= gfortran= Co!!and not found !ake= ((( gtfna!&oT +rror 127
-c gtfna!&f
SRC_)alsac-utils &&& r! -f (&o clean gfortran ffree-for! -O2 -ffree-line-length-none -c outnn2plt&f !ake= gfortran= Co!!and not found !ake= ((( outnn2plt&oT +rror 127 SRC_3err$" &&& !ake= ((( o rule to !ake target YcleanP& Stop& !ake= ((( o targets specified and no !akefile found& Stop& SRC_)roadening &&& r! -f )roadening&o gtfna!&o outerr&o errclr&o errflg&o core)roadening&o %alence)roadening&o spectro)roadening&o )roadening&$ gtfna!&$ outerr&$ errclr&$ errflg&$ core)roadening&$ %alence)roadening&$ spectro)roadening&$ )roadening gfortran ffree-for! -O2 -ffree-line-length-none -c -o )roadening&o )roadening&f !ake= gfortran= Co!!and not found !ake= ((( )roadening&oT +rror 127 SRC_cif2struct &&& r! -f !odule&o spacegroup&o getlattpe&o getsgnu!&o getsgna!e&o get//&o structgen&o scan_cif&o cift).&o hash_funcs&o test_sgna!e&o scan_in&o (&!od clean
gfortran -c ffree-for! -O2 -ffree-line-length-none !odule&f !ake= gfortran= Co!!and not found !ake= ((( !odule&oT +rror 127 SRC_cl!addsu) &&& r! -f cl!addsu)&o gtfna!&o errflg&o outerr&o errclr&o gfortran ffree-for! -O2 -ffree-line-length-none -c cl!addsu)&f !ake= gfortran= Co!!and not found !ake= ((( cl!addsu)&oT +rror 127 SRC_cl!cop &&& r! -f cl!cop&o !odules&o reallocate&o struct_af!_check&o readstruct&o #ritestruct&o outerr&o (&!od gfortran ffree-for! -O2 -ffree-line-length-none -c cl!cop&f !ake= gfortran= Co!!and not found !ake= ((( cl!cop&oT +rror 127 SRC_dipan &&& r! -f dipan&o dipan&$ dipan&pr5 U dipan&.ref (&!od gfortran ffree-for! -O2 -ffree-line-length-none -c dipan&f !ake= gfortran= Co!!and not found !ake= ((( dipan&oT +rror 127 SRC_dstart &&& r! -f (&o (_t!p_&( (&$ &se8uential ¶llel (&!od if -f ¶llel T then U r! -f ¶llel !odule&o W2kinit&o ato!_read&o dstart&o gtfna!&o init&o !ake_inter&o !ake_spheres&o old_dstart&o (&!od U fi touch &se8uential !ake dstart >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_dstartP gfortran ffree-for! -O2 -ffree-line-length-none -c !odule&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odule&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_dstartP !ake= ((( se8T +rror 2 !ake= ((( o rule to !ake target Yco!ple.P& Stop& SRC_elast &&& r! -f (&o clean gfortran ffree-for! -O2 -ffree-line-length-none -c genete!pl&f !ake= gfortran= Co!!and not found !ake= ((( genete!pl&oT +rror 127 SRC_eosfit &&& r! -f eosfit (&o clean
gfortran ffree-for! -O2 -ffree-line-length-none -c eosfit&f !ake= gfortran= Co!!and not found !ake= ((( eosfit&oT +rror 127 SRC_eosfit6 &&& r! -f eosfit6 (&o clean gfortran ffree-for! -O2 -ffree-line-length-none -c eosfit6&f !ake= gfortran= Co!!and not found !ake= ((( eosfit6&oT +rror 127 SRC_filt%ec &&& r! -f (&o _t!p_&( (&$ &real &co!ple. if -f &co!ple. T then U !ake clean U fi touch &real cp -p para!&inc_r para!&inc !ake 9F$+QPR+BP 9F$+_CO;;+9QPX_R+BP &filt%ec !ake1T= +ntering director Yho!eakashSoftSRC_filt%ecP gfortran ffree-for! -O2 -ffree-line-length-none -c filt%ec&f !ake1T= gfortran= Co!!and not found !ake1T= ((( filt%ec&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_filt%ecP !ake= ((( realT +rror 2 if -f &real T then U !ake clean U fi !ake1T= +ntering director Yho!eakashSoftSRC_filt%ecP r! -f (&o _t!p_&( (&$ &real &co!ple. !ake1T= ea%ing director Yho!eakashSoftSRC_filt%ecP touch &co!ple. cp -p para!&inc_c para!&inc !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPX_CO;$+NP &filt%ecc !ake1T= +ntering director Yho!eakashSoftSRC_filt%ecP gfortran ffree-for! -O2 -ffree-line-length-none -c filt%ec&f !ake1T= gfortran= Co!!and not found !ake1T= ((( filt%ec&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_filt%ecP !ake= ((( co!ple.T +rror 2 SRC_fsgen &&& r! -f (&o clean gfortran ffree-for! -O2 -ffree-line-length-none -c )cc_fs_!esh&f !ake= gfortran= Co!!and not found !ake= ((( )cc_fs_!esh&oT +rror 127 SRC_4lo)als &&&
!ake= ((( o rule to !ake target YcleanP& Stop& !ake= ((( o targets specified and no !akefile found& Stop& !ake= ((( o rule to !ake target Yco!ple.P& Stop& SRC_hf &&& r! -f (&o (_t!p_&( (&$ &real &co!ple. &se8uential ¶llel (&!od if -f &co!ple. T then U r! -f &co!ple. !odules&o add_h%.hf%c&o add_h%.sl_int&o add_h%.sl_sph&o add_%kliold%%_int&o calc_a)c_hf&o calc_a)c_sl&o calc_cnk&o calc_e.hf%%&o calc_h_1&o calc_h_2&o calc_kli%%&o calc_o%erlap_sph&o calc_rho%al%.sl&o calc_slater%%&o calc_theta&o getfft&o lo!ain&o !ake_al!s&o read_cnk&o setfft&o stern&o (&!od U fi touch &real if -f ¶llel T then U r! -f ¶llel !odules&o W2kinit&o add_h%.hf%c&o add_h%.sl_int&o add_h%.sl_sph&o calc_e.hf%c&o calc_e.hf%%&o calc_h_1&o calc_h_2&o calc_kli%%&o calc_slater%%&o gtfna!&o outerr&o (&!od U fi touch &se8uential !ake 9F$+QPR+BP 9F$+_CO;;+9QPUX_R+BP U &hf >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_hfP !odules&>= R+B %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p_&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_hfP !ake= ((( realT +rror 2 if -f &real T then U r! -f &real !odules&o add_h%.hf%c&o add_h%.sl_int&o add_h%.sl_sph&o add_%kliold%%_int&o calc_a)c_hf&o calc_a)c_sl&o calc_cnk&o calc_e.hf%%&o calc_h_1&o calc_h_2&o calc_kli%%&o calc_o%erlap_sph&o calc_rho%al%.sl&o calc_slater%%&o calc_theta&o getfft&o lo!ain&o !ake_al!s&o read_cnk&o setfft&o stern&o (&!od U fi touch &co!ple. if -f ¶llel T then U r! -f ¶llel !odules&o W2kinit&o add_h%.hf%c&o add_h%.sl_int&o add_h%.sl_sph&o calc_e.hf%c&o calc_e.hf%%&o calc_h_1&o calc_h_2&o calc_kli%%&o calc_slater%%&o gtfna!&o outerr&o (&!od U fi touch &se8uential !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPUX_CO;$+NP U &hfc >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_hfP !odules&>= CO;$+N %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p_&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_hfP !ake= ((( co!ple.T +rror 2
SRC_init.spec &&& r! -f init.spec&o gtfna!&o strln&o errclr&o errflg&o outerr&o init.spec&$ gtfna!&$ strln&$ errclr&$ errflg&$ outerr&$ init.spec&pr5 gtfna!&pr5 strln&pr5 errclr&pr5 errflg&pr5 outerr&pr5 U init.spec&.ref gfortran ffree-for! -O2 -ffree-line-length-none -c init.spec&f !ake= gfortran= Co!!and not found !ake= ((( init.spec&oT +rror 127 SRC_"Relast &&& r! -f (&o clean gfortran ffree-for! -O2 -ffree-line-length-none -c C_setupc1112&f !ake= gfortran= Co!!and not found !ake= ((( C_setupc1112&oT +rror 127 SRC_irrep &&& r! -f felder&o chrct&o classe&o cputi!&o cr#cnd&o dprodci&o errclr&o errflg&o eulang&o gtfna!&o init&o in%!at&o in%!ati&o kgroup&o kptin&o !at!!2&o !dfpg&o latgen2&o opnfs&o pntgrp&o ra.is&o rotk%&o r!prop&o su2op&o trs!a&o trs!)&o #rtir&o irrep&o #rtdate&o felder&$ chrct&$ classe&$ cputi!&$ cr#cnd&$ dprodci&$ errclr&$ errflg&$ eulang&$ gtfna!&$ init&$ in%!at&$ in%!ati&$ kgroup&$ kptin&$ !at!!2&$ !dfpg&$ latgen2&$ opnfs&$ pntgrp&$ ra.is&$ rotk%&$ r!prop&$ su2op&$ trs!a&$ trs!)&$ #rtir&$ irrep&$ #rtdate&$ chrct&pr5 classe&pr5 cputi!&pr5 cr#cnd&pr5 dprodci&pr5 errclr&pr5 errflg&pr5 eulang&pr5 gtfna!&pr5 init&pr5 in%!at&pr5 in%!ati&pr5 kgroup&pr5 kptin&pr5 !at!!2&pr5 !dfpg&pr5 latgen2&pr5 opnfs&pr5 pntgrp&pr5 ra.is&pr5 rotk%&pr5 r!prop&pr5 su2op&pr5 trs!a&pr5 trs!)&pr5 #rtir&pr5 irrep&pr5 #rtdate&pr5 felder&pr5 U irrep &.ref (&!od gfortran ffree-for! -O2 -ffree-line-length-none -c felder&f !ake= gfortran= Co!!and not found !ake= ((( felder&oT +rror 127 SRC_5oint &&& r! -f felder&o ar)dos&o ar)dos.&o cputi!&o dich1&o dich2&o drude&o du!!&o errclr&o errflg&o filena!e&o gtfna!&o in%!at&o 5oint&o latgen&o noculc&o noculc.&o opt1&o opt1.&o outerr&o readop&o read_diag&o readop.&o rotdef&o rstru&o felder&$ ar)dos&$ ar)dos.&$ cputi!&$ dich1&$ dich2&$ drude&$ du!!&$ errclr&$ errflg&$ filena!e&$ gtfna!&$ in%!at&$ 5oint&$ latgen&$ noculc&$ noculc.&$ opt1&$ opt1.&$ outerr&$ readop&$ read_diag&$ readop.&$ rotdef&$ rstru&$ ar)dos&pr5 ar)dos.&pr5 cputi!&pr5 dich1&pr5 dich2&pr5 drude&pr5 du!!&pr5 errclr&pr5 errflg&pr5 filena!e&pr5 gtfna!&pr5 in%!at&pr5 5oint&pr5 latgen&pr5 noculc&pr5 noculc.&pr5 opt1&pr5 opt1.&pr5 outerr&pr5 readop&pr5 read_diag&pr5 readop.&pr5 rotdef&pr5 rstru&pr5 felder&pr5 U 5oint &.ref (&!od gfortran ffree-for! -O2 -ffree-line-length-none -c felder&f !ake= gfortran= Co!!and not found !ake= ((( felder&oT +rror 127 SRC_kgen &&& r! -f !ain&o sdefl&o !at!!&o sdef&o groups&o )ra%ai&o ar)!sh&o )asdi%&o redu/&o /uord&o tetdi%&o tetcnt&o ord1&o inde..&o g)ass&o def&o dr%al&o initi&o initdr&o di%isi&o addin%&o create_filehf&o !ain&$ sdefl&$ !at!!&$ sdef&$ groups&$ )ra%ai&$ ar)!sh&$ )asdi%&$ redu/&$ /uord&$ tetdi%&$ tetcnt&$ ord1&$ inde..&$ g)ass&$ def&$ dr%al&$ initi&$ initdr&$ di%isi&$ addin%&$ create_filehf&$ !ain&pr5 sdefl&pr5
!at!!&pr5 sdef&pr5 groups&pr5 )ra%ai&pr5 ar)!sh&pr5 )asdi%&pr5 redu/&pr5 /uord&pr5 tetdi%&pr5 tetcnt&pr5 ord1&pr5 inde..&pr5 g)ass&pr5 def&pr5 dr%al&pr5 initi&pr5 initdr&pr5 di%isi&pr5 addin%&pr5 create_filehf&pr5 U kgen&.ref gfortran ffree-for! -O2 -ffree-line-length-none -c !ain&f !ake= gfortran= Co!!and not found !ake= ((( !ain&oT +rror 127 SRC_kra! &&& r! -f drude&o kra!&o eshift&o green&o green_reg&o gtfna!&o los!o&o los!o1&o los!o2&o drude&$ kra!&$ eshift&$ green&$ green_reg&$ gtfna!&$ los!o&$ los!o1&$ los!o2&$ drude&pr5 kra!&pr5 eshift&pr5 green&pr5 green_reg&pr5 gtfna!&pr5 los!o&pr5 los!o1&pr5 los!o2&pr5 U kra! &.ref gfortran ffree-for! -O2 -ffree-line-length-none -c drude&f !ake= gfortran= Co!!and not found !ake= ((( drude&oT +rror 127 SRC_lap# &&& r! -f (&o (_t!p_&( (&$ &se8uential ¶llel (&!od if -f ¶llel T then U r! -f ¶llel !odules&o W2kinit&o fft_!odules&o reallocate&o energ&o getff1&o getfft&o gtfna!&o lap#&o outerr&o rean&o rean&o rean&o setff1&o setff2&o setfft&o .cpot1&o .cpot&o era!ps&o (&!od U fi touch &se8uential !ake &lap# >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_lap#P gcc -c cputi!&c !ake1T= gcc= Co!!and not found !ake1T= ((( cputi!&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#P !ake= ((( se8T +rror 2 !ake= ((( o rule to !ake target Yco!ple.P& Stop& SRC_lap#1 &&& r! -f (&o (_t!p_&( (&$ &real &co!ple. &se8uential ¶llel (&!od if -f &co!ple. T then U r! -f &co!ple. calkpt&o ha!ilt&o hns&o hor)&o !odules&o seclit&o seclr&o seclr&o tape#f&o ustph.&o #fpnt&o #fpnt1&o 5acda%)lock&o stern&o #arpin&o set#ar&o par_srk&o seclit_par&o (&!od U fi touch &real if -f ¶llel T then U r! -f ¶llel calkpt&o find_nloat&o gtfna!&o ha!ilt&o hldau&o hns&o !odules&o pdse%.17&o pdste)/17&o prtkpt&o p/hee%.16&o seclit&o seclr&o seclr&o inikpt&o inilp#&o lap#1&o setkpt&o par_srk&o !ake_al)l&o 5acda%)lock&o seclit_par&o pdgetri_!&o p/getri_!&o W2kinit&o pdgetrf_!&o p/getrf_!&o (&!od U fi touch &se8uential !ake 9F$+QPR+BP 9F$+_CO;;+9QPUX_R+BP U &lap#1 >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_lap#1P
!odules&>= R+B %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p_&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#1P !ake= ((( realT +rror 2 if -f &real T then U r! -f &real calkpt&o ha!ilt&o hns&o hor)&o !odules&o seclit&o seclr&o seclr&o tape#f&o ustph.&o #fpnt&o #fpnt1&o 5acda%)lock&o stern&o #arpin&o set#ar&o par_srk&o seclit_par&o (&!od U fi touch &co!ple. if -f ¶llel T then U r! -f ¶llel calkpt&o find_nloat&o gtfna!&o ha!ilt&o hldau&o hns&o !odules&o pdse%.17&o pdste)/17&o prtkpt&o p/hee%.16&o seclit&o seclr&o seclr&o inikpt&o inilp#&o lap#1&o setkpt&o par_srk&o !ake_al)l&o 5acda%)lock&o seclit_par&o pdgetri_!&o p/getri_!&o W2kinit&o pdgetrf_!&o p/getrf_!&o (&!od U fi touch &se8uential !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPUX_CO;$+NP U &lap#1c >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_lap#1P !odules&>= CO;$+N %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p_&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#1P !ake= ((( co!ple.T +rror 2 SRC_lap#2 &&& r! -f (&o (_t!p_&( (&$ &real &co!ple. &se8uential ¶llel (&!od if -f &co!ple. T then U r! -f &co!ple. essl&o fourir&o fsu!ai1&o getfft&o l2!ain&o lap#2&o !odules&o 8d!ft&o read_%ec&o recpr&o setfft1&o setfft2&o stern&o (&!od U fi touch &real if -f ¶llel T then U r! -f ¶llel atpar&o fer!i&o fer!i&o fourir&o fsu!ai1&o gtfna!&o l2!ain&o lap#2&o !odules&o 8d!ft&o read_%ec&o W2kinit&o (&!od U fi touch &se8uential !ake 9F$+QPR+BP 9F$+_CO;;+9QPUX_R+BP U &lap#2 >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_lap#2P !odules&>= R+B %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p_&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#2P !ake= ((( realT +rror 2
if -f &real T then U r! -f &real essl&o fourir&o fsu!ai1&o getfft&o l2!ain&o lap#2&o !odules&o 8d!ft&o read_%ec&o recpr&o setfft1&o setfft2&o stern&o (&!od U fi touch &co!ple. if -f ¶llel T then U r! -f ¶llel atpar&o fer!i&o fer!i&o fourir&o fsu!ai1&o gtfna!&o l2!ain&o lap#2&o !odules&o 8d!ft&o read_%ec&o W2kinit&o (&!od U fi touch &se8uential !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPUX_CO;$+NP U &lap#2c >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_lap#2P !odules&>= CO;$+N %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p_&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#2P !ake= ((( co!ple.T +rror 2 SRC_lap# &&& r! -f (&o _t!p_&( (&$ &real &co!ple. (&!od if -f &co!ple. T then U !ake clean U fi touch &real cp -p para!&inc_r para!&inc !ake 9F$+QPR+BP 9F$+_CO;;+9QPX_R+BP &lap# !ake1T= +ntering director Yho!eakashSoftSRC_lap#P gfortran ffree-for! -O2 -ffree-line-length-none -c ato!grid&f !ake1T= gfortran= Co!!and not found !ake1T= ((( ato!grid&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#P !ake= ((( realT +rror 2 if -f &real T then U !ake clean U fi !ake1T= +ntering director Yho!eakashSoftSRC_lap#P r! -f (&o _t!p_&( (&$ &real &co!ple. (&!od !ake1T= ea%ing director Yho!eakashSoftSRC_lap#P touch &co!ple. cp -p para!&inc_c para!&inc !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPX_CO;$+NP &lap#c !ake1T= +ntering director Yho!eakashSoftSRC_lap#P gfortran ffree-for! -O2 -ffree-line-length-none -c ato!grid&f !ake1T= gfortran= Co!!and not found !ake1T= ((( ato!grid&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#P !ake= ((( co!ple.T +rror 2
SRC_lap# &&& r! -f (&o _t!p_&( (&$ &real &co!ple. (&!od if -f &co!ple. T then U !ake clean U fi touch &real !ake 9F$+QPR+BP 9F$+_CO;;+9QPX_R+BP &lap# !ake1T= +ntering director Yho!eakashSoftSRC_lap#P !ake1T= Circular !odules&o @- !odules&o dependenc dropped& !ake1T= Circular !odules&o @- !odules&o dependenc dropped& !odules&>= R+B %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p_&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#P !ake= ((( realT +rror 2 if -f &real T then U !ake clean U fi !ake1T= +ntering director Yho!eakashSoftSRC_lap#P r! -f (&o _t!p_&( (&$ &real &co!ple. (&!od !ake1T= ea%ing director Yho!eakashSoftSRC_lap#P touch &co!ple. !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPX_CO;$+NP &lap#c !ake1T= +ntering director Yho!eakashSoftSRC_lap#P !ake1T= Circular !odules&o @- !odules&o dependenc dropped& !ake1T= Circular !odules&o @- !odules&o dependenc dropped& !odules&>= CO;$+N %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p_&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#P !ake= ((( co!ple.T +rror 2 SRC_lap#7 &&& r! -f (&o (&!od _t!p_&( (&$ &real &co!ple. if -f &co!ple. T then U !ake clean U fi touch &real cp -p para!&inc_r para!&inc !ake 9F$+QPR+BP 9F$+_CO;;+9QPX_R+BP &lap#7 !ake1T= +ntering director Yho!eakashSoftSRC_lap#7P gfortran ffree-for! -O2 -ffree-line-length-none -c !oduls&f !ake1T= gfortran= Co!!and not found !ake1T= ((( !oduls&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#7P !ake= ((( realT +rror 2
if -f &real T then U !ake clean U fi !ake1T= +ntering director Yho!eakashSoftSRC_lap#7P r! -f (&o (&!od _t!p_&( (&$ &real &co!ple. !ake1T= ea%ing director Yho!eakashSoftSRC_lap#7P touch &co!ple. cp -p para!&inc_c para!&inc !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPX_CO;$+NP &lap#7c !ake1T= +ntering director Yho!eakashSoftSRC_lap#7P gfortran ffree-for! -O2 -ffree-line-length-none -c !oduls&f !ake1T= gfortran= Co!!and not found !ake1T= ((( !oduls&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#7P !ake= ((( co!ple.T +rror 2 SRC_lap#d! &&& r! -f (&o _t!p_&( (&$ &real &co!ple. (&!od if -f &co!ple. T then U !ake clean U fi touch &real !ake 9F$+QPR+BP 9F$+_CO;;+9QPX_R+BP &lap#d! !ake1T= +ntering director Yho!eakashSoftSRC_lap#d!P gfortran ffree-for! -O2 -ffree-line-length-none -c reallocate&f !ake1T= gfortran= Co!!and not found !ake1T= ((( reallocate&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#d!P !ake= ((( realT +rror 2 if -f &real T then U !ake clean U fi !ake1T= +ntering director Yho!eakashSoftSRC_lap#d!P r! -f (&o _t!p_&( (&$ &real &co!ple. (&!od !ake1T= ea%ing director Yho!eakashSoftSRC_lap#d!P touch &co!ple. !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPX_CO;$+NP &lap#d!c !ake1T= +ntering director Yho!eakashSoftSRC_lap#d!P gfortran ffree-for! -O2 -ffree-line-length-none -c reallocate&f !ake1T= gfortran= Co!!and not found !ake1T= ((( reallocate&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#d!P !ake= ((( co!ple.T +rror 2 SRC_lap#so &&& r! -f (&o _t!p_&( (&$ &real &co!ple. &se8uential ¶llel (&!od if -f ¶llel T then U r! -f ¶llel reallocate&o !odules&o a)cl!&o couple&o errclr&o errflg&o garad!e&o gtfna!&o har!on2&o atpar&o h!sec&o init&o kptin_n%&o kptin&o latgen2&o out#in&o rint1&o lap#so&o
cali&o sph)es&o %nsrint&o lo!ain&o a)c&o cputi!&o d%)es1&o )ess&o lagder&o rotate&o l!&o har!on&o sph)ru&o outerr&o lap_)p&o inouh&o diracout&o inth&o select&o a)c_r&o rlo!ain&o kptout&o angle&o gaunt&o ph&o t5&o t5&o p/hee%.16&o dergl&o hscalc&o dergl2&o %deri%&o rotdef&o s!op&o garador)&o hns&o hsocalc&o hor)calc&o %or)lo&o euler&o get_nloat&o (&!od U fi touch &se8uential !ake &lap#so >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_lap#soP gfortran ffree-for! -O2 -ffree-line-length-none -c reallocate&f !ake1T= gfortran= Co!!and not found !ake1T= ((( reallocate&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_lap#soP !ake= ((( se8T +rror 2 !ake= ((( o rule to !ake target Yco!ple.P& Stop& SRC_lcore &&& r! -f (&o (_t!p_&( (&$ (&!od gfortran ffree-for! -O2 -ffree-line-length-none -c -o W2kinit&o W2kinit&> !ake= gfortran= Co!!and not found !ake= ((( W2kinit&oT +rror 127 !ake= ((( o rule to !ake target Yco!ple.P& Stop& SRC_li) &&& !ake= ((( o rule to !ake target YcleanP& Stop& !ake= ((( o targets specified and no !akefile found& Stop& SRC_lorent/ &&& r! -f lorent/&o gtfna!&o outerr&o errclr&o errflg&o lorent/&$ gtfna!&$ outerr&$ errclr&$ errflg&$ lorent/&pr5 gtfna!&pr5 outerr&pr5 errclr&pr5 errflg&pr5 U lorent/&.ref gfortran ffree-for! -O2 -ffree-line-length-none -c lorent/&f !ake= gfortran= Co!!and not found !ake= ((( lorent/&oT +rror 127 SRC_lstart &&& r! -f cdlsd&o corgga&o corlsd&o dalp&o eps.c&o e.ch&o fpot&o gcor&o gea&o geae.&o hl1&o hle1&o inouh&o insld&o inth&o drho&o potsl&o resld&o se%ald&o so!!&o %.csp&o kdir&o grans&o lstart&o spline&o %p#:1&o %.cl!2&o %.cp#2&o e%:2&o e%:2e.&o %.c2&o %.c1&o #rite1&o parse&o %.c17&o e.ch17&o p)e1&o #atson#&o #c&o p)esol&o cdlsd&$ corgga&$ corlsd&$ dalp&$ eps.c&$ e.ch&$ fpot&$ gcor&$ gea&$ geae.&$ hl1&$ hle1&$ inouh&$ insld&$ inth&$ drho&$ potsl&$ resld&$ se%ald&$ so!!&$ %.csp&$ kdir&$ grans&$ lstart&$ spline&$ %p#:1&$ %.cl!2&$ %.cp#2&$ e%:2&$ e%:2e.&$ %.c2&$ %.c1&$ #rite1&$ parse&$ %.c17&$ e.ch17&$ p)e1&$ #atson#&$ #c&$ p)esol&$ cdlsd&pr5 corgga&pr5 corlsd&pr5 dalp&pr5 eps.c&pr5 e.ch&pr5 fpot&pr5 gcor&pr5 gea&pr5 geae.&pr5 hl1&pr5 hle1&pr5 inouh&pr5 insld&pr5 inth&pr5 drho&pr5 potsl&pr5 resld&pr5 se%ald&pr5 so!!&pr5 %.csp&pr5 kdir&pr5 grans&pr5 lstart&pr5 spline&pr5 %p#:1&pr5 %.cl!2&pr5 %.cp#2&pr5 e%:2&pr5 e%:2e.&pr5 %.c2&pr5 %.c1&pr5 #rite1&pr5 parse&pr5 %.c17&pr5 e.ch17&pr5 p)e1&pr5 #atson#&pr5 #c&pr5 p)esol&pr5 U lstart&.ref gfortran ffree-for! -O2 -ffree-line-length-none -c cdlsd&f !ake= gfortran= Co!!and not found
!ake= ((( cdlsd&oT +rror 127 SRC_!ini &&& r! -f ato!grid&o !.p!grid&o dfp!in&o errclr&o errflg&o finish&o func&o g)ass&o gtfna!&o haupt&o ininos&o in%&o latgen&o lnsrch&o !a.stp&o !ini&o !old&o !old&o nn&o nose&o nose&o n#t!in&o outerr&o pairdis&o rotate&o rotdef&o #rtscf&o lat!i.&o dist.&o !d)le&o d1!ach&o ditsu!&o dr7!dc&o d%7cp&o i7!dcn&o di%set&o drldst&o d%7dfl&o dl7it%&o dr!ng&o d%7scp&o stop.&o dl7i%!&o d%7%!p&o dl7t%!&o dr!ng#ien&o d#7/)f&o da7sst&o dl7upd&o func2&o dd7dog&o dl7%!l&o d%2a.&o traptouch&o dd7tpr&o dparck&o d%2nr!&o constr&o fi.up2&o ato!grid&$ !.p!grid&$ dfp!in&$ errclr&$ errflg&$ finish&$ func&$ g)ass&$ gtfna!&$ haupt&$ ininos&$ in%&$ latgen&$ lnsrch&$ !a.stp&$ !ini&$ !old&$ !old&$ nn&$ nose&$ nose&$ n#t!in&$ outerr&$ pairdis&$ rotate&$ rotdef&$ #rtscf&$ lat!i.&$ dist.&$ !d)le&$ d1!ach&$ ditsu!&$ dr7!dc&$ d%7cp&$ i7!dcn&$ di%set&$ drldst&$ d%7dfl&$ dl7it%&$ dr!ng&$ d%7scp&$ stop.&$ dl7i%!&$ d%7%!p&$ dl7t%!&$ dr!ng#ien&$ d#7/)f&$ da7sst&$ dl7upd&$ func2&$ dd7dog&$ dl7%!l&$ d%2a.&$ traptouch&$ dd7tpr&$ dparck&$ d%2nr!&$ constr&$ fi.up2&$ dfp!in&pr5 errclr&pr5 errflg&pr5 finish&pr5 func&pr5 g)ass&pr5 gtfna!&pr5 haupt&pr5 ininos&pr5 in%&pr5 latgen&pr5 lnsrch&pr5 !a.stp&pr5 !ini&pr5 !old&pr5 !old&pr5 nn&pr5 nose&pr5 nose&pr5 n#t!in&pr5 outerr&pr5 pairdis&pr5 rotate&pr5 rotdef&pr5 #rtscf&pr5 lat!i.&pr5 dist.&pr5 !d)le&pr5 d1!ach&pr5 ditsu!&pr5 dr7!dc&pr5 d%7cp&pr5 i7!dcn&pr5 di%set&pr5 drldst&pr5 d%7dfl&pr5 dl7it%&pr5 dr!ng&pr5 d%7scp&pr5 stop.&pr5 dl7i%!&pr5 d%7%!p&pr5 dl7t%!&pr5 dr!ng#ien&pr5 d#7/)f&pr5 da7sst&pr5 dl7upd&pr5 func2&pr5 dd7dog&pr5 dl7%!l&pr5 d%2a.&pr5 traptouch&pr5 dd7tpr&pr5 dparck&pr5 d%2nr!&pr5 constr&pr5 fi.up2&pr5 ato!grid&pr5 !.p!grid&pr5 U !ini&.ref (&!od !ake= Circular ato!grid&o @- ato!grid&o dependenc dropped& !ake= Circular !.p!grid&o @- ato!grid&o dependenc dropped& !ake= Circular !.p!grid&o @- !.p!grid&o dependenc dropped& gfortran ffree-for! -O2 -ffree-line-length-none -c !.p!grid&f !ake= gfortran= Co!!and not found !ake= ((( !.p!grid&oT +rror 127 SRC_!i.er &&& r! -f W2kinit&o !odules&o charge&o distan&o e8i%al&o errclr&o errflg&o gtfna!&o hper&o integrn&o latgen&o !i.er&o nn&o nor!al&o outerr&o read_den!at&o scfana&o setn&o forcint&o cleaning&o in%!at&o #rite_den!at&o 8!i.J&o !in%ers&o step)oundJ&o n$ackKaluesJ&o $ackKaluesJ&o ;SecJ&o W2kutils&o >ilterSing&o open_)rodfile&o cputi!&o initato!s&o #ritestruct&o rotdef&o +.pandset&o 8traptouch&o 8trap!o%e&o "$ackCount&o S!!Cor&o Reg>i.ed&o $WDegen&o stern&o 3alance&o i!itD;"NJn&o >pro5!e!R1!&o rotate&o Bto!sWithD>&o StepO<&o 9rustStep&o ;;SR1&o 4etOpts&o nor!alc&o lsearch&o fi.precise&o ;odeS#itch&o or!s&o Reor!&o ;;SR1u&o SphereC&o accurac&o Bto!sDiag&o ;odeS#itchB&o 3i!9rust&o WhatD;"N&o 3oundS;a.Kal&o 9ouch"nd&o 3ack9rack&o $rediction&o Sphere9rust&o B%erage&o ser&o oDriftn&o read_denscale&o >pro5ect7&o i!itD;"N7&o ;Sec7&o $ackKalues7&o 8!i.7&o step)ound7&o n$ackKalues7&o W2kinit&$ !odules&$ charge&$ distan&$ e8i%al&$ errclr&$ errflg&$ gtfna!&$ hper&$ integrn&$ latgen&$ !i.er&$ nn&$ nor!al&$ outerr&$ read_den!at&$ scfana&$ setn&$ forcint&$ cleaning&$ in%!at&$ #rite_den!at&$ 8!i.J&$ !in%ers&$ step)oundJ&$ n$ackKaluesJ&$ $ackKaluesJ&$ ;SecJ&$ W2kutils&$ >ilterSing&$ open_)rodfile&$ cputi!&$ initato!s&$ #ritestruct&$ rotdef&$ +.pandset&$ 8traptouch&$ 8trap!o%e&$ "$ackCount&$ S!!Cor&$ Reg>i.ed&$ $WDegen&$ stern&$ 3alance&$ i!itD;"NJn&$ >pro5!e!R1!&$ rotate&$ Bto!sWithD>&$ StepO<&$ 9rustStep&$ ;;SR1&$ 4etOpts&$ nor!alc&$ lsearch&$ fi.precise&$ ;odeS#itch&$ or!s&$ Reor!&$ ;;SR1u&$ SphereC&$ accurac&$ Bto!sDiag&$ ;odeS#itchB&$ 3i!9rust&$ WhatD;"N&$ 3oundS;a.Kal&$ 9ouch"nd&$ 3ack9rack&$ $rediction&$ Sphere9rust&$ B%erage&$ ser&$ oDriftn&$ read_denscale&$ W2kinit&pr5 !odules&pr5
charge&pr5 distan&pr5 e8i%al&pr5 errclr&pr5 errflg&pr5 gtfna!&pr5 hper&pr5 integrn&pr5 latgen&pr5 !i.er&pr5 nn&pr5 nor!al&pr5 outerr&pr5 read_den!at&pr5 scfana&pr5 setn&pr5 forcint&pr5 cleaning&pr5 in%!at&pr5 #rite_den!at&pr5 8!i.J&pr5 !in%ers&pr5 step)oundJ&pr5 n$ackKaluesJ&pr5 $ackKaluesJ&pr5 ;SecJ&pr5 W2kutils&pr5 >ilterSing&pr5 open_)rodfile&pr5 cputi!&pr5 initato!s&pr5 #ritestruct&pr5 rotdef&pr5 +.pandset&pr5 8traptouch&pr5 8trap!o%e&pr5 "$ackCount&pr5 S!!Cor&pr5 Reg>i.ed&pr5 $WDegen&pr5 stern&pr5 3alance&pr5 i!itD;"NJn&pr5 >pro5!e!R1!&pr5 rotate&pr5 Bto!sWithD>&pr5 StepO<&pr5 9rustStep&pr5 ;;SR1&pr5 4etOpts&pr5 nor!alc&pr5 lsearch&pr5 fi.precise&pr5 ;odeS#itch&pr5 or!s&pr5 Reor!&pr5 ;;SR1u&pr5 SphereC&pr5 accurac&pr5 Bto!sDiag&pr5 ;odeS#itchB&pr5 3i!9rust&pr5 WhatD;"N&pr5 3oundS;a.Kal&pr5 9ouch"nd&pr5 3ack9rack&pr5 $rediction&pr5 Sphere9rust&pr5 B%erage&pr5 ser&pr5 oDriftn&pr5 read_denscale&pr5 U !i.er&.ref (&!od !i.er_( !ake= Circular !odules&o @- !odules&o dependenc dropped& gfortran ffree-for! -O2 -ffree-line-length-none -c !odules&f !ake= gfortran= Co!!and not found !ake= ((( !odules&oT +rror 127 !ake= ((( o rule to !ake target Yco!ple.P& Stop& SRC_n!r &&& r! -f (&o (_t!p_&( (&$ &real &co!ple. &se8uential ¶llel (&!od if -f &co!ple. T then U r! -f &co!ple. !odules&o c!dlinepara!&o get_nkpt&o !ake_dradf&o !ake_klist&o !ake_step&o n!r&o read_%ector&o rint1&o #rite_8%ec&o init_n!r&o !ake_current_spheres&o !ake_current_int&o !ake_c./_sp&o !ake_c./_int&o open_units&o read_#eigh&o read_energ&o %ector_product&o set_gaunt&o get_nlo&o #rite_current&o cputi!&o update_s./&o !ake_plot&o read_current&o get_%alue_ato!&o get_%alue_int&o #rite_d._2d&o l!&o interp&o #here_is_it&o e%en&o #rite_d._2d_nc!&o setfft&o su!!ffts&o rean_fft&o cfft&o iffli!&o rint_current&o rad_int_curr&o gen_cells_list&o 3in_other_ato!s&o integrate_current&o 3in_central_ato!&o get_!o!ents&o get_ps_charge&o sph_su)_p#&o sph)es&o resa!ple_int&o 3in_p#&o con%ert_g%ec&o !ake_current&o !ake_int_c./&o !ake_al!s&o lo!ain&o atpar&o dergl&o diracout&o inth&o inouh&o a)c&o out#in&o d%)es1&o read#rite_.i!&o !ake_.i!&o get_core_states&o get_l5_fro!_icore&o !ake_current_cores&o !ake_.i!_cores&o !ake_%ectest&o !ake_charge&o su!para&o test_radial_at_ene&o !ake_ato!s_;R&o get_g%ec&o !ake_in1&o read_inn!rplot&o !ake_coresig!a&o !ake_fop%ec_green&o !ake_fop%ec_le8&o ne#_ie!in_ie!a.&o !ake_current_se!icore&o !ake_su!rule&o !ake_int_c./_core&o !ake_c./_cc&o !ake_current_cc&o read_inputn!r&o scaninput&o select&o out#in)&o !ake_radf_duc&o !ake_eneduc&o !ake_int_c./_duc&o !ake_c./_duc&o !ake_current_duc&o in%ers&o s!!etri/e&o get_8%alue&o scan_in2&o !ake_#eigh&o find_efer&o !agnetic_!o!ent&o !agnetic_!o!ent_sp&o !agnetic_!o!ent_int&o e.ec_lap#&o scan_energfile&o (&!od U fi touch &real if -f ¶llel T then U r! -f ¶llel !odules&o c!dlinepara!&o get_nkpt&o !ake_dradf&o !ake_klist&o !ake_step&o n!r&o read_%ector&o rint1&o #rite_8%ec&o init_n!r&o !ake_current_spheres&o !ake_current_int&o !ake_c./_sp&o !ake_c./_int&o open_units&o read_#eigh&o read_energ&o %ector_product&o set_gaunt&o get_nlo&o #rite_current&o cputi!&o update_s./&o !ake_plot&o read_current&o get_%alue_ato!&o get_%alue_int&o #rite_d._2d&o l!&o interp&o #here_is_it&o e%en&o #rite_d._2d_nc!&o setfft&o su!!ffts&o rean_fft&o cfft&o iffli!&o rint_current&o rad_int_curr&o gen_cells_list&o 3in_other_ato!s&o integrate_current&o 3in_central_ato!&o get_!o!ents&o get_ps_charge&o sph_su)_p#&o sph)es&o resa!ple_int&o 3in_p#&o con%ert_g%ec&o !ake_current&o
!ake_int_c./&o !ake_al!s&o lo!ain&o atpar&o dergl&o diracout&o inth&o inouh&o a)c&o out#in&o d%)es1&o read#rite_.i!&o !ake_.i!&o get_core_states&o get_l5_fro!_icore&o !ake_current_cores&o !ake_.i!_cores&o !ake_%ectest&o !ake_charge&o su!para&o test_radial_at_ene&o !ake_ato!s_;R&o get_g%ec&o !ake_in1&o read_inn!rplot&o !ake_coresig!a&o !ake_fop%ec_green&o !ake_fop%ec_le8&o ne#_ie!in_ie!a.&o !ake_current_se!icore&o !ake_su!rule&o !ake_int_c./_core&o !ake_c./_cc&o !ake_current_cc&o read_inputn!r&o scaninput&o select&o out#in)&o !ake_radf_duc&o !ake_eneduc&o !ake_int_c./_duc&o !ake_c./_duc&o !ake_current_duc&o in%ers&o s!!etri/e&o get_8%alue&o scan_in2&o !ake_#eigh&o find_efer&o !agnetic_!o!ent&o !agnetic_!o!ent_sp&o !agnetic_!o!ent_int&o e.ec_lap#&o scan_energfile&o (&!od U fi touch &se8uential !ake 9F$+QPR+BP 9F$+_CO;;+9QPUX_realP U &n!r >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_n!rP !ake1T= Circular !odules&o @- !odules&o dependenc dropped& !odules&>= R+B %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p_&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_n!rP !ake= ((( realT +rror 2 if -f &real T then U r! -f &real !odules&o c!dlinepara!&o get_nkpt&o !ake_dradf&o !ake_klist&o !ake_step&o n!r&o read_%ector&o rint1&o #rite_8%ec&o init_n!r&o !ake_current_spheres&o !ake_current_int&o !ake_c./_sp&o !ake_c./_int&o open_units&o read_#eigh&o read_energ&o %ector_product&o set_gaunt&o get_nlo&o #rite_current&o cputi!&o update_s./&o !ake_plot&o read_current&o get_%alue_ato!&o get_%alue_int&o #rite_d._2d&o l!&o interp&o #here_is_it&o e%en&o #rite_d._2d_nc!&o setfft&o su!!ffts&o rean_fft&o cfft&o iffli!&o rint_current&o rad_int_curr&o gen_cells_list&o 3in_other_ato!s&o integrate_current&o 3in_central_ato!&o get_!o!ents&o get_ps_charge&o sph_su)_p#&o sph)es&o resa!ple_int&o 3in_p#&o con%ert_g%ec&o !ake_current&o !ake_int_c./&o !ake_al!s&o lo!ain&o atpar&o dergl&o diracout&o inth&o inouh&o a)c&o out#in&o d%)es1&o read#rite_.i!&o !ake_.i!&o get_core_states&o get_l5_fro!_icore&o !ake_current_cores&o !ake_.i!_cores&o !ake_%ectest&o !ake_charge&o su!para&o test_radial_at_ene&o !ake_ato!s_;R&o get_g%ec&o !ake_in1&o read_inn!rplot&o !ake_coresig!a&o !ake_fop%ec_green&o !ake_fop%ec_le8&o ne#_ie!in_ie!a.&o !ake_current_se!icore&o !ake_su!rule&o !ake_int_c./_core&o !ake_c./_cc&o !ake_current_cc&o read_inputn!r&o scaninput&o select&o out#in)&o !ake_radf_duc&o !ake_eneduc&o !ake_int_c./_duc&o !ake_c./_duc&o !ake_current_duc&o in%ers&o s!!etri/e&o get_8%alue&o scan_in2&o !ake_#eigh&o find_efer&o !agnetic_!o!ent&o !agnetic_!o!ent_sp&o !agnetic_!o!ent_int&o e.ec_lap#&o scan_energfile&o (&!od U fi touch &co!ple. if -f ¶llel T then U r! -f ¶llel !odules&o c!dlinepara!&o get_nkpt&o !ake_dradf&o !ake_klist&o !ake_step&o n!r&o read_%ector&o rint1&o #rite_8%ec&o init_n!r&o !ake_current_spheres&o !ake_current_int&o !ake_c./_sp&o !ake_c./_int&o open_units&o read_#eigh&o read_energ&o %ector_product&o set_gaunt&o get_nlo&o #rite_current&o cputi!&o update_s./&o !ake_plot&o read_current&o get_%alue_ato!&o get_%alue_int&o #rite_d._2d&o l!&o interp&o #here_is_it&o e%en&o
#rite_d._2d_nc!&o setfft&o su!!ffts&o rean_fft&o cfft&o iffli!&o rint_current&o rad_int_curr&o gen_cells_list&o 3in_other_ato!s&o integrate_current&o 3in_central_ato!&o get_!o!ents&o get_ps_charge&o sph_su)_p#&o sph)es&o resa!ple_int&o 3in_p#&o con%ert_g%ec&o !ake_current&o !ake_int_c./&o !ake_al!s&o lo!ain&o atpar&o dergl&o diracout&o inth&o inouh&o a)c&o out#in&o d%)es1&o read#rite_.i!&o !ake_.i!&o get_core_states&o get_l5_fro!_icore&o !ake_current_cores&o !ake_.i!_cores&o !ake_%ectest&o !ake_charge&o su!para&o test_radial_at_ene&o !ake_ato!s_;R&o get_g%ec&o !ake_in1&o read_inn!rplot&o !ake_coresig!a&o !ake_fop%ec_green&o !ake_fop%ec_le8&o ne#_ie!in_ie!a.&o !ake_current_se!icore&o !ake_su!rule&o !ake_int_c./_core&o !ake_c./_cc&o !ake_current_cc&o read_inputn!r&o scaninput&o select&o out#in)&o !ake_radf_duc&o !ake_eneduc&o !ake_int_c./_duc&o !ake_c./_duc&o !ake_current_duc&o in%ers&o s!!etri/e&o get_8%alue&o scan_in2&o !ake_#eigh&o find_efer&o !agnetic_!o!ent&o !agnetic_!o!ent_sp&o !agnetic_!o!ent_int&o e.ec_lap#&o scan_energfile&o (&!od U fi touch &se8uential !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPUX_co!ple.P U &n!rc >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_n!rP !ake1T= Circular !odules&o @- !odules&o dependenc dropped& !odules&>= CO;$+N %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p_&> !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_n!rP !ake= ((( co!ple.T +rror 2 SRC_nn &&& r! -f struk&o %aria)le_fields&o nn&o dirlat&o ord2&o reduce_alloc&o )%an&o struk&$ %aria)le_fields&$ nn&$ dirlat&$ ord2&$ reduce_alloc&$ )%an&$ nn&pr5 dirlat&pr5 ord2&pr5 reduce_alloc&pr5 )%an&pr5 struk&pr5 %aria)le_fields&pr5 U nn&.ref (&!od gfortran ffree-for! -O2 -ffree-line-length-none -c struk&f !ake= gfortran= Co!!and not found !ake= ((( struk&oT +rror 127 SRC_optic &&& r! -f (&o _t!p_&( (&$ &real &co!ple. (&!od !ake real co!ple. !ake1T= +ntering director Yho!eakashSoftSRC_opticP if -f &co!ple. T then U !ake clean U fi touch &real !ake 9F$+QPR+BP 9F$+_CO;;+9QPX_R+BP &optic !ake2T= +ntering director Yho!eakashSoftSRC_opticP !odules&frc= R+B %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p&f !ake2T= gfortran= Co!!and not found !ake2T= ((( !odules&oT +rror 127
!ake2T= ea%ing director Yho!eakashSoftSRC_opticP !ake1T= ((( realT +rror 2 !ake1T= ea%ing director Yho!eakashSoftSRC_opticP !ake= ((( allT +rror 2 if -f &real T then U !ake clean U fi !ake1T= +ntering director Yho!eakashSoftSRC_opticP r! -f (&o _t!p_&( (&$ &real &co!ple. (&!od !ake1T= ea%ing director Yho!eakashSoftSRC_opticP touch &co!ple. !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPX_CO;$+NP &opticc !ake1T= +ntering director Yho!eakashSoftSRC_opticP !odules&frc= CO;$+N %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c !odules_t!p&f !ake1T= gfortran= Co!!and not found !ake1T= ((( !odules&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_opticP !ake= ((( co!ple.T +rror 2 SRC_opti!i/e &&& r! -f opti!i/e opti!i/e&o clean gfortran ffree-for! -O2 -ffree-line-length-none -c opti!i/e&f !ake= gfortran= Co!!and not found !ake= ((( opti!i/e&oT +rror 127 SRC_or) &&& r! -f !odules&o !ain&o init&o angle&o opnfs&o errclr&o errflg&o gtfna!&o latgen2&o or)!o!&o out#in&o parop&o rint1&o charg2&o charg&o rotate&o %ldau&o Kcalc&o t5&o %or)!i.&o U or) &.ref (&!od gfortran ffree-for! -O2 -ffree-line-length-none -c !odules&f !ake= gfortran= Co!!and not found !ake= ((( !odules&oT +rror 127 SRC_pairhess &&& r! -f (&o patchs!! pairhess constrain (&!od struct2cif struct2./ gfortran ffree-for! -O2 -ffree-line-length-none -c energ&f !ake= gfortran= Co!!and not found !ake= ((( energ&oT +rror 127 SRC_phonon &&& r! -f (&o clean gfortran ffree-for! -O2 -ffree-line-length-none -c phonon2#ien2k_s!&f !ake= gfortran= Co!!and not found !ake= ((( phonon2#ien2k_s!&oT +rror 127 SRC_8tl &&&
r! -f (&o (_t!p_&( (&$ &se8uential ¶llel (&!od gfortran ffree-for! -O2 -ffree-line-length-none -c reallocate&f !ake= gfortran= Co!!and not found !ake= ((( reallocate&oT +rror 127 SRC_refor!at &&& r! -f refor!at&o gcc -c refor!at&c !ake= gcc= Co!!and not found !ake= ((( refor!at&oT +rror 127 SRC_sgroup &&& r! -f sgroup&o !ath_sg&o sto&o io&o lat&o pgrp&o pgrp_op&o rot)&o sgrp_cu)&o sgrp_he.&o sgrp_tet&o sgrp_ort&o sgrp_trg&o sgrp_!on&o sgrp_trc&o gcc -c sgroup&c !ake= gcc= Co!!and not found !ake= ((( sgroup&oT +rror 127 SRC_spacegroup &&& r! -f spacegroup&o clean gfortran -c ffree-for! -O2 -ffree-line-length-none spacegroup&f !ake= gfortran= Co!!and not found !ake= ((( spacegroup&oT +rror 127 SRC_spaghetti &&& r! -f reallocate&o !odules&o )ndind&o )/_lin&o cartco&o clipin&o co!prel&o con_e%&o defins&o dra#t&o get_ei&o get_k&o in%ie#&o !o%et&o pgrpnr&o pointi&o psend&o psinit&o spag&o seppt&o transt&o #ritln&o #rits&o #rit/&o #rtdate&o reallocate&$ !odules&$ )ndind&$ )/_lin&$ cartco&$ clipin&$ co!prel&$ con_e%&$ defins&$ dra#t&$ get_ei&$ get_k&$ in%ie#&$ !o%et&$ pgrpnr&$ pointi&$ psend&$ psinit&$ spag&$ seppt&$ transt&$ #ritln&$ #rits&$ #rit/&$ #rtdate&$ !odules&pr5 )ndind&pr5 )/_lin&pr5 cartco&pr5 clipin&pr5 co!prel&pr5 con_e%&pr5 defins&pr5 dra#t&pr5 get_ei&pr5 get_k&pr5 in%ie#&pr5 !o%et&pr5 pgrpnr&pr5 pointi&pr5 psend&pr5 psinit&pr5 spag&pr5 seppt&pr5 transt&pr5 #ritln&pr5 #rits&pr5 #rit/&pr5 #rtdate&pr5 reallocate&pr5 U spaghetti&.ref (&!od gfortran ffree-for! -O2 -ffree-line-length-none -c reallocate&f !ake= gfortran= Co!!and not found !ake= ((( reallocate&oT +rror 127 SRC_structeditor &&& !ake clean -C SRC_nc!s!!etr !ake1T= +ntering director Yho!eakashSoftSRC_structeditorSRC_nc!s!!etrP r! -f (&o (_t!p_&( (&$ (&!od nc!s!!etr !ake1T= ea%ing director Yho!eakashSoftSRC_structeditorSRC_nc!s!!etrP !ake clean -C SRC_read#rite !ake1T= +ntering director Yho!eakashSoftSRC_structeditorSRC_read#riteP r! -f !odule&o read#rite&o con%ert&o r#octa%e&o (&!od read#rite clean !ake1T= ea%ing director Yho!eakashSoftSRC_structeditorSRC_read#riteP !ake clean -C SRC_struct2!ol
!ake1T= +ntering director Yho!eakashSoftSRC_structeditorSRC_struct2!olP r! -f (&o _t!p_&( (&$ &real &co!ple. (&!od struct2!ol !ake1T= ea%ing director Yho!eakashSoftSRC_structeditorSRC_struct2!olP !ake clean -C SRC_structgen !ake1T= +ntering director Yho!eakashSoftSRC_structeditorSRC_structgenP r! -f !odule&o spacegroup&o getlattpe&o getsgnu!&o getsgna!e&o get//&o structgen&o scan_cif&o cift).&o hash_funcs&o test_sgna!e&o scan_in&o scan_octa%e&o structgen (&!od clean !ake1T= ea%ing director Yho!eakashSoftSRC_structeditorSRC_structgenP !ake -C SRC_nc!s!!etr !ake1T= +ntering director Yho!eakashSoftSRC_structeditorSRC_nc!s!!etrP !ake1T= Circular !odule&o @- !odule&o dependenc dropped& gfortran ffree-for! -O2 -ffree-line-length-none -c !odule&f !ake1T= gfortran= Co!!and not found !ake1T= ((( !odule&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_structeditorSRC_nc!s!!etrP !ake= ((( allT +rror 2 SRC_su!hfpara &&& r! -f (&o (_t!p_&( (&$ &real &co!ple. &se8uential ¶llel (&!od if -f &co!ple. T then U r! -f &co!ple. su!hfpara&o (&!od U fi touch &real if -f ¶llel T then U r! -f ¶llel (&!od U fi touch &se8uential !ake 9F$+QPR+BP 9F$+_CO;;+9QPUX_R+BP U &su!hfpara >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_su!hfparaP gfortran ffree-for! -O2 -ffree-line-length-none -c errclr&f !ake1T= gfortran= Co!!and not found !ake1T= ((( errclr&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_su!hfparaP !ake= ((( realT +rror 2 if -f &real T then U r! -f &real su!hfpara&o (&!od U fi touch &co!ple. if -f ¶llel T then U r! -f ¶llel (&!od U fi touch &se8uential !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPUX_CO;$+NP U &su!hfparac >OR9Qgfortran >>B4SQP ffree-for! -O2 -ffree-line-length-none P !ake1T= +ntering director Yho!eakashSoftSRC_su!hfparaP gfortran ffree-for! -O2 -ffree-line-length-none -c errclr&f !ake1T= gfortran= Co!!and not found
!ake1T= ((( errclr&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_su!hfparaP !ake= ((( co!ple.T +rror 2 SRC_su!para &&& r! -f errclr&o errflg&o gtfna!2&o d!atscf&o latgen&o su!para&o outerr&o scfsu!&o !kna!&o strln&o errclr&$ errflg&$ gtfna!2&$ d!atscf&$ latgen&$ su!para&$ outerr&$ scfsu!&$ !kna!&$ strln&$ errclr&pr5 errflg&pr5 gtfna!2&pr5 d!atscf&pr5 latgen&pr5 su!para&pr5 outerr&pr5 scfsu!&pr5 !kna!&pr5 strln&pr5 U su!para&.ref gfortran ffree-for! -O2 -ffree-line-length-none -c errclr&f !ake= gfortran= Co!!and not found !ake= ((( errclr&oT +rror 127 SRC_supercell &&& r! -f supercell&o supercell&$ supercell&pr5 U supercell&.ref (&!od gfortran ffree-for! -O2 -ffree-line-length-none -c supercell&f !ake= gfortran= Co!!and not found !ake= ((( supercell&oT +rror 127 SRC_s!!etr &&& r! -f s!!etr&o s!op&o class&o kurki&o lats!&o checks&o !at!!&o dirlat&o pg)s!&o pgls!&o reclat&o !atin%&o put&o order&o ordi.&o l!sort&o %olne#&o lu)ks)&o ludc!p&o %olof)&o dot&o rstruc&o gtfna!&o dirdef&o dirdeh&o !atrot&o str#ri&o s!!etr&$ s!op&$ class&$ kurki&$ lats!&$ checks&$ !at!!&$ dirlat&$ pg)s!&$ pgls!&$ reclat&$ !atin%&$ put&$ order&$ ordi.&$ l!sort&$ %olne#&$ lu)ks)&$ ludc!p&$ %olof)&$ dot&$ rstruc&$ gtfna!&$ dirdef&$ dirdeh&$ !atrot&$ str#ri&$ s!!etr&pr5 s!op&pr5 class&pr5 kurki&pr5 lats!&pr5 checks&pr5 !at!!&pr5 dirlat&pr5 pg)s!&pr5 pgls!&pr5 reclat&pr5 !atin%&pr5 put&pr5 order&pr5 ordi.&pr5 l!sort&pr5 %olne#&pr5 lu)ks)&pr5 ludc!p&pr5 %olof)&pr5 dot&pr5 rstruc&pr5 gtfna!&pr5 dirdef&pr5 dirdeh&pr5 !atrot&pr5 str#ri&pr5 U s!!etr&.ref gfortran ffree-for! -O2 -ffree-line-length-none -c s!!etr&f !ake= gfortran= Co!!and not found !ake= ((( s!!etr&oT +rror 127 SRC_s!!etso &&& r! -f s!!etso&o angle&o )r1d!&o checks&o class&o cl!change&o dirdef&o dirdeh&o dirlat&o dot&o g)ass&o gtfna!&o in%erss&o in1ch&o incch&o kurki&o latgen&o lats!&o l!sort&o locdef&o lu)ks)&o ludc!p&o !at!!&o !atin%&o !atrot&o !in%ec&o order&o ordi.&o outerr&o pg)s!&o pgls!&o put&o reclat&o re#r&o rotdef&o rstruc&o str#ri&o s!so&o s!ho&o s!op&o %olne#&o %olof)&o inor)ch&o ind!ch&o %or)ch&o s!!etso&$ angle&$ )r1d!&$ checks&$ class&$ cl!change&$ dirdef&$ dirdeh&$ dirlat&$ dot&$ g)ass&$ gtfna!&$ in%erss&$ in1ch&$ incch&$ kurki&$ latgen&$ lats!&$ l!sort&$ locdef&$ lu)ks)&$ ludc!p&$ !at!!&$ !atin%&$ !atrot&$ !in%ec&$ order&$ ordi.&$ outerr&$ pg)s!&$ pgls!&$ put&$ reclat&$ re#r&$ rotdef&$ rstruc&$ str#ri&$ s!so&$ s!ho&$ s!op&$ %olne#&$ %olof)&$ inor)ch&$ ind!ch&$ %or)ch&$ s!!etso&pr5 angle&pr5 )r1d!&pr5 checks&pr5 class&pr5 cl!change&pr5 dirdef&pr5 dirdeh&pr5 dirlat&pr5 dot&pr5 g)ass&pr5 gtfna!&pr5 in%erss&pr5 in1ch&pr5 incch&pr5 kurki&pr5 latgen&pr5 lats!&pr5 l!sort&pr5 locdef&pr5 lu)ks)&pr5 ludc!p&pr5 !at!!&pr5 !atin%&pr5 !atrot&pr5 !in%ec&pr5 order&pr5 ordi.&pr5 outerr&pr5 pg)s!&pr5 pgls!&pr5 put&pr5 reclat&pr5 re#r&pr5 rotdef&pr5 rstruc&pr5 str#ri&pr5 s!so&pr5 s!ho&pr5 s!op&pr5 %olne#&pr5 %olof)&pr5 inor)ch&pr5 ind!ch&pr5 %or)ch&pr5 U s!!etso&.ref
gfortran ffree-for! -O2 -ffree-line-length-none -c s!!etso&f !ake= gfortran= Co!!and not found !ake= ((( s!!etso&oT +rror 127 SRC_telnes &&& r! -f calculateinter!atri.&o ados&o angular!esh&o angular.spectru!&o ar)dos&o atpar&o a%eragedangularspectru!&o a%eragedenergspectru!&o )ess5&o )ess5&o )ess51&o calculateangularspectru!&o calculateenergspectru!&o calculate!atrices&o calculate#eights&o co!atri.&o con%ersiondegrad&o coreholelifeti!e&o core#a%efunction&o dalp&o d)lfactrl&o ddl!l!&o defineinde.&o densitofstates&o descri)etask&o deter!inant&o elnes&o energ!esh&o energ.spectru!&o errclr&o errflg&o fact&o factln&o factrl&o fpot&o ga!!ln&o gtfna!&o hfsd&o identit&o inouh&o insld&o inth&o in%erse&o latgen&o !odules&o !ultscal!atri.&o noculc&o nor!ofradialfunctions&o orientedangularspectru!&o orientedenergspectru!&o orthogonalit&o outerr&o out#in&o potsl&o product!at!at&o product!at%ect&o prod%ect%ect&o 8!esh&o radialderi%ati%e&o radialfunctions&o readcrossdos&o readdos&o readinnes&o readroti5&o readstruct&o reciproclat%ect&o resld&o rint1&o rint1&o rotate&o rotatecrist&o rotation&o rotdef&o so!!&o spher)es&o tetraforelnes&o three5!&o three5s!)ol&o transpose&o use)r1&o #a%elength&o #riteangulardependence1&o #riteangulardependence2&o #ritea%eragedangularspectru!&o #ritea%eragedenergspectru!&o #riteddl!l!&o #ritedosl&o #ritedosl!&o #riteorientedangularspectru!&o #riteorientedenergspectru!&o #rite.dos&o l!&o e.tend_#ien2k_potential&o energ.spectru!)is&o charge&o charg&o e#p_init&o e#p_pot&o g)ass&o gener&o hslgr1&o hslgrs&o interp&o outin&o radial&o reduc&o rhoout&o rotate_e#p&o rotat&o rotato&o rotdef_e#p&o spherepack&o stern)&o stern&o su!&o %dif&o %nor!&o angular.spectru!)is&o spline&o se%ald&o plotrint1&o threel!&o dd&o rotatel!&o a%eragedangular.spectru!&o a%eragedangular.spectru!)is&o a%eragedenerg.spectru!&o a%eragedenerg.spectru!)is&o )ess52&o )ess5&o )ess5&o U telnes&.ref (&!od (&te. (&au. (&log (&toc co!pile&!sg !ake= Circular !odules&o @- !odules&o dependenc dropped& gfortran ffree-for! -O2 -ffree-line-length-none -c -o !odules&o !odules&> !ake= gfortran= Co!!and not found !ake= ((( !odules&oT +rror 127 !ake= ((( o rule to !ake target Yco!ple.P& Stop& SRC_te!plates &&& !ake= ((( o rule to !ake target YcleanP& Stop& !ake= ((( o targets specified and no !akefile found& Stop& SRC_tetra &&& r! -f reallocate&o tetra&o ar)dos&o noculc&o ados&o gtfna!&o errflg&o errclr&o )road&o )roaddos&o parsete.t&o reallocate&$ tetra&$ ar)dos&$ noculc&$ ados&$ gtfna!&$ errflg&$ errclr&$ )road&$ )roaddos&$ parsete.t&$ tetra&pr5 ar)dos&pr5 noculc&pr5 ados&pr5 gtfna!&pr5 errflg&pr5 errclr&pr5 )road&pr5 )roaddos&pr5 parsete.t&pr5 reallocate&pr5 U tetra&.ref (&!od !ake= Circular reallocate&o @- reallocate&o dependenc dropped& gfortran ffree-for! -O2 -ffree-line-length-none -c reallocate&f !ake= gfortran= Co!!and not found !ake= ((( reallocate&oT +rror 127 SRC_9!aker &&& r! -f 9!aker&o
clean gfortran -c ffree-for! -O2 -ffree-line-length-none 9!aker&f !ake= gfortran= Co!!and not found !ake= ((( 9!aker&oT +rror 127 SRC_trig &&& r! -f (&!od (&o !ake -C &&SRC_#2# li)util_#2#&o !ake1T= +ntering director Yho!eakashSoftSRC_#2#P gfortran ffree-for! -O2 -ffree-line-length-none -DEBK+_$9R_BOC_4++R"CS -"li) -ffreefor! -g -pedantic -Wcharacter-truncation -Wno-!a)e-uninitiali/ed -ffree-line-length- -c util_#2#&> -oli)util_#2#&o -M li) !ake1T= gfortran= Co!!and not found !ake1T= ((( li)util_#2#&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_#2#P !ake= ((( &&SRC_#2#li)util_#2#&oT +rror 2 SRC_t.spec &&& r! -f ato!grid&o reallocate&o atpar&o cdsld&o charge&o dalp&o errclr&o errflg&o fpot&o gtfna!&o hfsd&o inilp#&o inouh&o insld&o inth&o outerr&o out#in&o potsl&o resld&o rint1&o so!!&o t.spec&o kdir&o ato!grid&$ reallocate&$ atpar&$ cdsld&$ charge&$ dalp&$ errclr&$ errflg&$ fpot&$ gtfna!&$ hfsd&$ inilp#&$ inouh&$ insld&$ inth&$ outerr&$ out#in&$ potsl&$ resld&$ rint1&$ so!!&$ t.spec&$ kdir&$ atpar&pr5 cdsld&pr5 charge&pr5 dalp&pr5 errclr&pr5 errflg&pr5 fpot&pr5 gtfna!&pr5 hfsd&pr5 inilp#&pr5 inouh&pr5 insld&pr5 inth&pr5 outerr&pr5 out#in&pr5 potsl&pr5 resld&pr5 rint1&pr5 so!!&pr5 t.spec&pr5 kdir&pr5 ato!grid&pr5 reallocate&pr5 U t.spec&.ref (&!od !ake= Circular ato!grid&o @- ato!grid&o dependenc dropped& !ake= Circular reallocate&o @- ato!grid&o dependenc dropped& !ake= Circular reallocate&o @- reallocate&o dependenc dropped& gfortran ffree-for! -O2 -ffree-line-length-none -c reallocate&f !ake= gfortran= Co!!and not found !ake= ((( reallocate&oT +rror 127 SRC_usersguide_ht!l &&& !ake= ((( o rule to !ake target YcleanP& Stop& !ake= ((( o targets specified and no !akefile found& Stop& SRC_%ecpratt &&& r! -f (&o _t!p_&( (&$ &real &co!ple. (V (&!od if -f &co!ple. T then U !ake clean U fi touch &real !ake 9F$+QPR+BP 9F$+_CO;;+9QPX_R+BP &%ecpratt !ake1T= +ntering director Yho!eakashSoftSRC_%ecprattP %ecpratt&>= R+B %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c %ecpratt_t!p&> !ake1T= gfortran= Co!!and not found !ake1T= ((( %ecpratt&oT +rror 127
!ake1T= ea%ing director Yho!eakashSoftSRC_%ecprattP !ake= ((( realT +rror 2 if -f &real T then U !ake clean U fi !ake1T= +ntering director Yho!eakashSoftSRC_%ecprattP r! -f (&o _t!p_&( (&$ &real &co!ple. (V (&!od !ake1T= ea%ing director Yho!eakashSoftSRC_%ecprattP touch &co!ple. !ake 9F$+QPCO;$+NP 9F$+_CO;;+9QPX_CO;$+NP &%ecprattc !ake1T= +ntering director Yho!eakashSoftSRC_%ecprattP %ecpratt&>= CO;$+N %ersion e.tracted gfortran ffree-for! -O2 -ffree-line-length-none -c %ecpratt_t!p&> !ake1T= gfortran= Co!!and not found !ake1T= ((( %ecpratt&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_%ecprattP !ake= ((( co!ple.T +rror 2 SRC_#2# &&& r! -f li)util_#2#&o li)!od_#2#&o li)!odules&o li)r!ain&o li)r!odules_rc&o li)c!ain&o li)c!odules_rc&o li)(&!od li)r(&!od li)c(&!od gfortran ffree-for! -O2 -ffree-line-length-none -DEBK+_$9R_BOC_4++R"CS -"li) -ffreefor! -g -pedantic -Wcharacter-truncation -Wno-!a)e-uninitiali/ed -ffree-line-length- -c util_#2#&> -oli)util_#2#&o -M li) !ake= gfortran= Co!!and not found !ake= ((( li)util_#2#&oT +rror 127 gfortran ffree-for! -O2 -ffree-line-length-none -DEBK+_$9R_BOC_4++R"CS -"li) -ffreefor! -g -pedantic -Wcharacter-truncation -Wno-!a)e-uninitiali/ed -ffree-line-length- -c util_#2#&> -oli)util_#2#&o -M li) !ake= gfortran= Co!!and not found !ake= ((( li)util_#2#&oT +rror 127 SRC_#2#e) &&& !ake= ((( o rule to !ake target YcleanP& Stop& !ake= ((( o targets& Stop& SRC_#plot &&& r! -f li)!odules&o li)r#plot&o li)r!odules_rc&o li)c#plot&o li)c!odules_rc&o li)(&!od li)r(&!od li)c(&!od !ake -C &&SRC_#2# li)util_#2#&o !ake1T= +ntering director Yho!eakashSoftSRC_#2#P gfortran ffree-for! -O2 -ffree-line-length-none -DEBK+_$9R_BOC_4++R"CS -"li) -ffreefor! -g -pedantic -Wcharacter-truncation -Wno-!a)e-uninitiali/ed -ffree-line-length- -c util_#2#&> -oli)util_#2#&o -M li) !ake1T= gfortran= Co!!and not found !ake1T= ((( li)util_#2#&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_#2#P !ake= ((( &&SRC_#2#li)util_#2#&oT +rror 2 !ake -C &&SRC_#2# li)util_#2#&o
!ake1T= +ntering director Yho!eakashSoftSRC_#2#P gfortran ffree-for! -O2 -ffree-line-length-none -DEBK+_$9R_BOC_4++R"CS -"li) -ffreefor! -g -pedantic -Wcharacter-truncation -Wno-!a)e-uninitiali/ed -ffree-line-length- -c util_#2#&> -oli)util_#2#&o -M li) !ake1T= gfortran= Co!!and not found !ake1T= ((( li)util_#2#&oT +rror 127 !ake1T= ea%ing director Yho!eakashSoftSRC_#2#P !ake= ((( &&SRC_#2#li)util_#2#&oT +rror 2 SRC_structeditorSRC_li) &&& !ake= ((( o rule to !ake target YcleanP& Stop& !ake= ((( o targets specified and no !akefile found& Stop& SRC_structeditorSRC_nc!s!!etr &&& r! -f (&o (_t!p_&( (&$ (&!od nc!s!!etr !ake= Circular !odule&o @- !odule&o dependenc dropped& gfortran ffree-for! -O2 -ffree-line-length-none -c !odule&f !ake= gfortran= Co!!and not found !ake= ((( !odule&oT +rror 127 SRC_structeditorSRC_read#rite &&& r! -f !odule&o read#rite&o con%ert&o r#octa%e&o (&!od read#rite clean gfortran -c ffree-for! -O2 -ffree-line-length-none !odule&f !ake= gfortran= Co!!and not found !ake= ((( !odule&oT +rror 127 SRC_structeditorSRC_struct2!ol &&& r! -f (&o _t!p_&( (&$ &real &co!ple. (&!od struct2!ol gfortran ffree-for! -O2 -ffree-line-length-none -c reallocate&f !ake= gfortran= Co!!and not found !ake= ((( reallocate&oT +rror 127 SRC_structeditorSRC_structgen &&& r! -f !odule&o spacegroup&o getlattpe&o getsgnu!&o getsgna!e&o get//&o structgen&o scan_cif&o cift).&o hash_funcs&o test_sgna!e&o scan_in&o scan_octa%e&o structgen (&!od clean gfortran -c ffree-for! -O2 -ffree-line-length-none !odule&f !ake= gfortran= Co!!and not found !ake= ((( !odule&oT +rror 127 Coping progra!s WBR"4= no e.ecuta)le found in SRC_af!input& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_ai!& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_arro#s& Check co!pile&!sg in this director SRC_3err$"3err$" cp= o!itting director ZSRC_3err$"3err$"[ WBR"4= no e.ecuta)le found in SRC_)roadening& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_cif2struct& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_cl!addsu)& Check co!pile&!sg in this director
WBR"4= no e.ecuta)le found in SRC_cl!cop& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_dipan& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_dstart& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_eosfit& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_eosfit6& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_filt%ec& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_hf& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_init.spec& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_irrep& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_5oint& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_kgen& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_kra!& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lap#& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lap#1& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lap#2& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lap#& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lap#& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lap#7& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lap#d!& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lap#so& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lcore& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lorent/& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_lstart& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_!ini& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_!i.er& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_n!r& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_nn& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_optic& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_opti!i/e& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_or)& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_pairhess& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_8tl& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_refor!at& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_sgroup& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_spacegroup& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_spaghetti& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_su!hfpara& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_su!para& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_supercell& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_s!!etr& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_s!!etso& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_telnes& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_tetra& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_9!aker& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_t.spec& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_%ecpratt& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_#2#& Check co!pile&!sg in this director SRC_#2#e)#2#e) cp= ZSRC_#2#e)#2#e)[ and Zho!eakashSoft#2#e)[ are the sa!e file
WBR"4= no e.ecuta)le found in SRC_#plot& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_structeditorSRC_nc!s!!etr& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_structeditorSRC_read#rite& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_structeditorSRC_struct2!ol& Check co!pile&!sg in this director WBR"4= no e.ecuta)le found in SRC_structeditorSRC_structgen& Check co!pile&!sg in this director done& Co!pile ti!e errors 'if an* #ere= SRC_2DRopti!i/eco!pile&!sg=!ake= ((( f!inenefitCOB&oT +rror 127 SRC_af!inputco!pile&!sg=!ake= ((( af!input&oT +rror 127 SRC_ai!co!pile&!sg=!ake1T= ((( !oduls&oT +rror 127 SRC_ai!co!pile&!sg=!ake= ((( realT +rror 2 SRC_ai!co!pile&!sg=!ake1T= ((( !oduls&oT +rror 127 SRC_ai!co!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_arro#sco!pile&!sg=!ake= ((( gtfna!&oT +rror 127 SRC_)alsac-utilsco!pile&!sg=!ake= ((( outnn2plt&oT +rror 127 SRC_)roadeningco!pile&!sg=!ake= ((( )roadening&oT +rror 127 SRC_cif2structco!pile&!sg=!ake= ((( !odule&oT +rror 127 SRC_cl!addsu)co!pile&!sg=!ake= ((( cl!addsu)&oT +rror 127 SRC_cl!copco!pile&!sg=!ake= ((( cl!cop&oT +rror 127 SRC_dipanco!pile&!sg=!ake= ((( dipan&oT +rror 127 SRC_dstartco!pile&!sg=!ake1T= ((( !odule&oT +rror 127 SRC_dstartco!pile&!sg=!ake= ((( se8T +rror 2 SRC_elastco!pile&!sg=!ake= ((( genete!pl&oT +rror 127 SRC_eosfit6co!pile&!sg=!ake= ((( eosfit6&oT +rror 127 SRC_eosfitco!pile&!sg=!ake= ((( eosfit&oT +rror 127 SRC_filt%ecco!pile&!sg=!ake1T= ((( filt%ec&oT +rror 127 SRC_filt%ecco!pile&!sg=!ake= ((( realT +rror 2 SRC_filt%ecco!pile&!sg=!ake1T= ((( filt%ec&oT +rror 127 SRC_filt%ecco!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_fsgenco!pile&!sg=!ake= ((( )cc_fs_!esh&oT +rror 127 SRC_hfco!pile&!sg=!ake1T= ((( !odules&oT +rror 127 SRC_hfco!pile&!sg=!ake= ((( realT +rror 2 SRC_hfco!pile&!sg=!ake1T= ((( !odules&oT +rror 127 SRC_hfco!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_init.specco!pile&!sg=!ake= ((( init.spec&oT +rror 127 SRC_"Relastco!pile&!sg=!ake= ((( C_setupc1112&oT +rror 127 SRC_irrepco!pile&!sg=!ake= ((( felder&oT +rror 127 SRC_5ointco!pile&!sg=!ake= ((( felder&oT +rror 127 SRC_kgenco!pile&!sg=!ake= ((( !ain&oT +rror 127 SRC_kra!co!pile&!sg=!ake= ((( drude&oT +rror 127 SRC_lap#co!pile&!sg=!ake1T= ((( cputi!&oT +rror 127 SRC_lap#co!pile&!sg=!ake= ((( se8T +rror 2 SRC_lap#1co!pile&!sg=!ake1T= ((( !odules&oT +rror 127
SRC_lap#1co!pile&!sg=!ake= ((( realT +rror 2 SRC_lap#1co!pile&!sg=!ake1T= ((( !odules&oT +rror 127 SRC_lap#1co!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_lap#2co!pile&!sg=!ake1T= ((( !odules&oT +rror 127 SRC_lap#2co!pile&!sg=!ake= ((( realT +rror 2 SRC_lap#2co!pile&!sg=!ake1T= ((( !odules&oT +rror 127 SRC_lap#2co!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_lap#co!pile&!sg=!ake1T= ((( ato!grid&oT +rror 127 SRC_lap#co!pile&!sg=!ake= ((( realT +rror 2 SRC_lap#co!pile&!sg=!ake1T= ((( ato!grid&oT +rror 127 SRC_lap#co!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_lap#co!pile&!sg=!ake1T= ((( !odules&oT +rror 127 SRC_lap#co!pile&!sg=!ake= ((( realT +rror 2 SRC_lap#co!pile&!sg=!ake1T= ((( !odules&oT +rror 127 SRC_lap#co!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_lap#7co!pile&!sg=!ake1T= ((( !oduls&oT +rror 127 SRC_lap#7co!pile&!sg=!ake= ((( realT +rror 2 SRC_lap#7co!pile&!sg=!ake1T= ((( !oduls&oT +rror 127 SRC_lap#7co!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_lap#d!co!pile&!sg=!ake1T= ((( reallocate&oT +rror 127 SRC_lap#d!co!pile&!sg=!ake= ((( realT +rror 2 SRC_lap#d!co!pile&!sg=!ake1T= ((( reallocate&oT +rror 127 SRC_lap#d!co!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_lap#soco!pile&!sg=!ake1T= ((( reallocate&oT +rror 127 SRC_lap#soco!pile&!sg=!ake= ((( se8T +rror 2 SRC_lcoreco!pile&!sg=!ake= ((( W2kinit&oT +rror 127 SRC_lorent/co!pile&!sg=!ake= ((( lorent/&oT +rror 127 SRC_lstartco!pile&!sg=!ake= ((( cdlsd&oT +rror 127 SRC_!inico!pile&!sg=!ake= ((( !.p!grid&oT +rror 127 SRC_!i.erco!pile&!sg=!ake= ((( !odules&oT +rror 127 SRC_n!rco!pile&!sg=!ake1T= ((( !odules&oT +rror 127 SRC_n!rco!pile&!sg=!ake= ((( realT +rror 2 SRC_n!rco!pile&!sg=!ake1T= ((( !odules&oT +rror 127 SRC_n!rco!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_nnco!pile&!sg=!ake= ((( struk&oT +rror 127 SRC_opticco!pile&!sg=!ake2T= ((( !odules&oT +rror 127 SRC_opticco!pile&!sg=!ake1T= ((( realT +rror 2 SRC_opticco!pile&!sg=!ake= ((( allT +rror 2 SRC_opticco!pile&!sg=!ake1T= ((( !odules&oT +rror 127 SRC_opticco!pile&!sg=!ake= ((( co!ple.T +rror 2 SRC_opti!i/eco!pile&!sg=!ake= ((( opti!i/e&oT +rror 127 SRC_or)co!pile&!sg=!ake= ((( !odules&oT +rror 127 SRC_pairhessco!pile&!sg=!ake= ((( energ&oT +rror 127 SRC_phononco!pile&!sg=!ake= ((( phonon2#ien2k_s!&oT +rror 127 SRC_8tlco!pile&!sg=!ake= ((( reallocate&oT +rror 127 SRC_refor!atco!pile&!sg=!ake= ((( refor!at&oT +rror 127 SRC_sgroupco!pile&!sg=!ake= ((( sgroup&oT +rror 127 SRC_spacegroupco!pile&!sg=!ake= ((( spacegroup&oT +rror 127 SRC_spaghettico!pile&!sg=!ake= ((( reallocate&oT +rror 127