ELF>Э@@AWHGenerateH2.0.1 H A AVAUATUSHHHHd using HGHFHI98PP,HHGH convertHunknown HGHed with HOPHG Hfhi2upf.Hunknown HG(Hx v.5.0.fDHG0H2 HwXHG8 Ƈ HG@HGHHs`HwhHspHwxHHHHHHHHHHHHHHHHHHHHHHHHHHHH HH(HH0HH8AarǃVscalfDZ$H$H$$H$f@{%HSL H HBHJǃR ǃ\dǃT ǃ`[% %~fHHDŽ$DŽ$HDŽ$DŽ$"DŽ$DŽ$HHHHDŽ$DŽ$HDŽ$DŽ$HDŽ$DŽ$ DŽ$0DŽ$HHHDŽ$DŽ$HDŽ$DŽ$DŽ$DŽ$HlHHHHǃHǃHǃHDŽ$DŽ$HDŽ$DŽ$HDŽ$DŽ$4DŽ$0DŽ$HHHHHDŽ$DŽ$DŽ$DŽ$HHHD%1ǃA9DቃAE1)ED EIE1McMAj#HHIHD$DD$K?1EHOE'#HHEHH"McEHǃHǃLHǃHǃuHHIHD$|$J1EHO…"HHEHHg"EHǃHǃLHǃHǃuHHIHD$t$J1EHO…"HHEHH!EHǃHǃLHǃHǃuHHIHD$L$J1EHO…n!HHEHHhC!EHǃx HǃLHǃHǃpuHHIHD$J1EHO‹T$ HHEHH8 EHǃH HǃXL`HǃPHǃ@uHHIHD$D\$J1EHOEH HHEHH EHǃHǃL HǃHǃuHHIHD$DT$I1EIOEHHEHH(LPHHǃ8HǃHHǃ@AHǃ0HDŽ$ADŽ$#HDŽ$DŽ$YDŽ$DŽ$HHHDŽ$DŽ$$HDŽ$DŽ$^DŽ$DŽ$HHHDŽ$DŽ$&HDŽ$DŽ$qDŽ$DŽ$HD DŽ$EHHDŽ$DŽ$(HDŽ$DŽ$HDŽ$DŽ$8DŽ$0DŽ$H$HHHHDŽ$DŽ$)DŽ$DŽ$Ht$pHLHHHHH4ºHHD$pHHDŽ$DŽ$*DŽ$H$HDŽ$DŽ$DŽ$@H$HH$~LL$pHHHf BLH8HP$H@ D$q D$P;  D$0EH$HDŽ$DŽ$DŽ$$H$D$0P T$0uD$,1x HcHDHHHEHIHX L$,H)(HHHD$PHcHy 1E1MHcH$HIKDHAEHDŽ$DŽ$DŽ$$HcD$PHH$HHHHHHcD$PHH$HHHHHH$|$PL=H L5LcMIKHIc98 ~>HHI9WKHAf.71ALI1MD$ HE1HIHAJHL$LD$HNEHHELcL$PLD$HL$K0IKHLHx0T$LcH@@H@PL@XH@HH@8uHE1HIHAJHL$LD$ LL$HNEHHELL$HL$KL5MIKHLH8/H@LLD$ HHHHLH@H@ L@(LHHHHIDD$uHE1HIHAIIOELL$LD$HL-HEL%LL$MMKHID`T$PHcLMKHLHx`7LD$H@pHǀH@xH@hD$0LhfDEH$HDŽ$DŽ$DŽ$$Ht$@H$HcD$PHcT$0H$HHHHHHPxHPhH@`H4кHcD$PHcT$0H$HHHHHHPHHP8H@0H4кHcD$PHcT$0H$HHHHHHPHPHH4кH$D$0P9ÉT$0D$PL5L-9D$,PT$PtIH uDD$PL=H L5LcMIKHIc^MKD1HAI1~HcHH=2HHEHHHcÅHHHHHD$0EH$HDŽ$DŽ$DŽ$$H$H$HcD$0HH$HH4ºHt$pH$Ht$`H$H$$qH$HDŽ$DŽ$HDŽ$DŽ$DŽ$DŽ$H$.H$Hx[]A\A]A^A_HL$0$HHcHHHPxHp`HPh\fTf.?A9ˉD$0IH$HDŽ$DŽ$HDŽ$DŽ$DŽ$DŽ$H$+H$ H$HDŽ$DŽ$HDŽ$DŽ$@DŽ$DŽ$H$H$HDŽ$DŽ$HDŽ$DŽ$_DŽ$DŽ$H$E1XH HHD$P_HDŽ$DŽ$HDŽ$DŽ$;H$DŽ$DŽ$H$11HDŽ$DŽ$HDŽ$DŽ$.덺11HDŽ$DŽ$HDŽ$DŽ$98H$DŽ$xHDŽ$DŽ$/DŽ$DŽ$H$HDŽ$DŽ$HDŽ$DŽ$&HDŽ$DŽ$HDŽ$DŽ$+qHDŽ$DŽ$HDŽ$DŽ$3>E1ffffff.AV1AUATUSHH\$HH޿H$HDŽ$DŽ$ $H$0H$H$@DŽ$<HDŽ$HDŽ$PHDŽ$`DŽ$h DŽ$ DŽ$$E1H$HDŽ$DŽ$ #DŽ$DŽ$H޿DIEt$DHcHHDDAAHDHMcII HLHLH$HDŽ$DŽ$ /HDŽ$XDŽ$`&DŽ$DŽ$H$HH$H$HDŽ$DŽ$ 0H$@DŽ$<HDŽ$HDŽ$PHDŽ$`DŽ$h DŽ$ DŽ$11ҿH$HDŽ$DŽ$ 4DŽ$DŽ$H$HDŽ$DŽ$ 7HDŽ$XDŽ$`(DŽ$DŽ$H$H$HDŽ$DŽ$ 8HDŽ$XDŽ$`3DŽ$DŽ$H$H$HDŽ$DŽ$ 9HDŽ$XDŽ$`(DŽ$DŽ$H$11A%LLHJ|5 L)MF9H$HٺH$xHcHHDD$L$HIA|$MEE~ MtLAAIcHHD$AA LHIDrDMtL1ELMzLm NOT SET fhi2upf.f90rho_atcNO("Atom name > ")(a)("DFT read from abinit file: ",i1)("DFT > ")("Confirm or modify l max, l loc (read:",2i3,") > ")("PPs in FHI format do not contain information on atomic valence (pseudo-)wavefunctions")("Provide the label and the occupancy for each atomic wavefunction used in the PP generation")("If unknown: list valence wfcts and occupancies for the atomic ground state ", "in increasing l order: s,p,d,f")("Wavefunction # ",i1,": label (e.g. 4s), occupancy > ")Pseudopotential successfully converted("Assuming abinit format. First line:",/,A)("read_fhi: unknown PP type ",i1,"...stopping")("read_fhi: Zval/Zion mismatch...stopping")("read_fhi: lmax mismatch...stopping")("read_fhi: too many l-components...stopping")("read_fhi: mismatched number of grid points...stopping")("read_fhi: different radial grids not allowed...stopping")Pseudopotential with NLCC successfully read("read_fhi: error reading core charge, assuming no core charge")("this error may be due to the presence of additional", " lines at the end of file")("read_fhi: radial grid for core charge? stopping")Pseudopotential without NLCC successfully readusage: fhi2upf "file-to-be-converted"fhi2upfoldformattedfile: not found.UPF('Output PP file in UPF format : ',a)unknown('Pseudopotential successfully written')('Please review the content of the PP_INFO fields')('*** Please TEST BEFORE USING !!! ***')DInteger overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempting to allocate already allocated variable '%s'At line 181 of file fhi2upf.f90H-DT!)@ư>?Y@:0yE>ư>-DT!)@-DT!)@ 80YբP"ocFj Xճ`ճd hպp0.   # #(#8 0. Y # #(#8 #8#@#08 #P#X#H8 0.  # #(#8 #8#@#08 #P#X#H8 0.  # #(#8 #8#@#08 #P#X#H8 0. " # #(#8 #8#@#080. F # #(#80. j # #(#8 0.  # #(#8 #8#@#08 #P#X#H8 x[ճ r[ r28 rabգh sqr rm1 rm2rm33( X ` hdx p0.  # #(#80.  # #(#80.  # #(#80.  # #(#80.  # #(#80. 3 # #(#80. W # #(#8Ppsd@typBrelV\`dhdftlzp    nvճճvnlճ ճ$. (ճXlllR `v elsխ   8 hoc= a Յ թ (chi X ճ   dx r( rabL (p Xճ Ք ո nqfճճ   (qqq XJ Ձ  H% \ XnnՓ `շ   jjj# ճP T paw3X G   ճ ճ M q ՕP չ   ճ( 80 \` Հ շ 86 P     0. . # #(#8 #8#@#08 #P#X#H80.R # #(#40.v # #(#4 0.  # #(#8 #8#@#080. # #(#20. # #(#20. # #(#40.= # #(#40. a # #(#80.  # #(#80.  # #(#80.  # #(#8 0.  # #(#8 #8#@#080. ( # #(#80. L # #(#80. p # #(#80.  # #(#80.  # #(#8 0.  # #(#8 #8#@#080.  # #(#8 0. J # #(#8 #8#@#08 0.  # #(#8 #8#@#08 0.  # #(#8 #8#@#08 #P#X#H8 0. % # #(#8 #8#@#08 #P#X#H8 #h#p#`8 0. \ # #(#8 #8#@#08 0.  # #(#8 #8#@#080. # #(#40.  # #(#80.  # #(#80. # # #(#80. G # #(#8 0. q # #(#80.  # #(#80. # #(#2 0.  # #(#8 #8#@#080.  # #(#80. 8 # #(#80.\ # #(#20. # #(#4 0.  # #(#8 #8#@#080.  # #(#80.  # #(#8 0. 6 # #(#8 #8#@#08 )OUupfWaux/i{irivl{{vll {c1U T {11)U{T2Qv{11NUv3xUvT Q43Uv1Uv3Uv3Uv3UvTsQI3Uv1,Uv3VUvT Q43UvT Q43Uv3Uv3UvT Q43UvT Q43Uv3\U*1$0| $0+(11$0| $0+(0.(3U*3$0| $0+(13$0| $0+(0.(3U*3$0| $0+(13$0| $0+(0.(3U*2$0| $0+(12$0| $0+(0.(3\U*2$0| $0+(12$0| $0+(0.(3U*3$0| $0+(13$0| $0+(0.(3U&0| $0+(10| $0+(0.(1Uv3Uv1 Uv38Uv1PUv3hUv1Uv3UvT{Q43Uv3Uv3UvT{Q24UvQ83-Uv3EUv3iUvT{Q43Uv54543U4z3$0z $0+(1z3$0z $0+(0.(32U7z3$0z $0+(zz3$0z $0+(0.(3yU1z3$0| $0+(zz3$0| $0+(0.(3U7z3$0z $0+(zz3$0z $0+(0.(33U~1$}~1$0.(3U|3*U|3uU5z~3$0{0)(|z~3$0{0)(0.(3U~~3$|~~3$0.(N4T0Q}N4T0Q}3U|3 U|3k40Q24JUz4oT}QR{4UzT4U4U}33U.z3$0{0)(1z3$0{0)(0.(N45U}T0Q3$1MUv4xUvT Q&3Uv1Uv3Uv3Uv3UvTsQ23Uv43U  5U Wfhi@_E potF0 wfcG00H1`I JKV0 \  ^ 0 ] Q ] S ] ] ] \  \  \  T?1 \  \  P  c?(fUnlhE(cj {j {im{m{lm{mrj {3U{3JU{T Q 3cU{3|U{4U{T Q83U{T{Q43U{1U{c1$U T 4JU{T 3cU{3|U{4U{T Q84U{T Q83U{T Q43 U{3/ U{3Z U{T Q43 U{T Q43 U{T Q43 U{T Q43!U{T Q441!U{T Q83J!U{3c!U{4!U{T Q84!U{T Q84!U{T Q83!U{3"U{3/"U{3H"U{3a"U{3z"U{3"U{3"U{4"U{T Q83"U{T{Q43#U{3.#U{3G#U{33m#U{3#U{Q44#U{Q83#U{3$U*}3$0s $0+(1}3$0s $0+(0.(3B$U*}3$0s $0+(1}3$0s $0+(0.(3$UDs0s $0*(3$0s $0+(1s0s $0*(3$0s $0+(0.(3$U{3$U{T{Q44$U{Q84%U{Q844%U{Q83M%U{33s%U{4%U{T{Q84%U{Q84%U{T{Q84&U{T{Q83&U{12&U{4^&U{T Q.3w&U{1&U{4&U{T Q+3&U{1&U{3'U{1 'U{39'U{1R'U{3k'U{5'U0T04'U /5'U T Q  5'U 1(U{3U{T Q4x2(6 els(( nns(X lls) ocs2)V)z))H0.( # #(#20.) # #(#40.2) # #(#40. V) # #(#80. z) # #(#80. ) # #(#80. ) # #(#8  h/!/!/!/ 0w 0yioswupfW "d*#E(_$U 1%*#E(D5$U 2T Q0R0%+#E(h5U T Q R7X%%,#E(y5T+UvT{Q Rs35+U|T}Q6R X|Y~4+U~3+U| $ &1| $ &0.(5,U~T|Q~vR}X:Y 47,U}h5t,U T|Q R7X~4U|5,UsT c1,U Ts5,U{@7,U{~7-U 87-U c1V-U Ts3-U~6$ $ &1~6$ $ &0.(5-U~T}Q|RsX4Y 4-U}1-U{4.U{TvQ 34.U{5M.U{@7f.U{7.U 1.U{3.U{1.U{3.U{1/U{3/U{57/U0T07[/UvT}Q~7Uv~"T Q ~&/'2(?((O(/(/ J( &/)(/(O'5(O*0.  0 # #(#8+,0E(07o0UUTT70U7T ) 00.`0 # #(#0. 0 # #(#80. 1 # #(#80. ?1 # #(#8*0. c1 # #(#8-{1((0.,1( )1(1(/1(1 103132rec,(1_301_3810@10H1P1T10X10`1h1l10p2ue3x3id/x3pos,4044404044403pad044404045(_3111011101/ ,6}3v37v3/3(1(*(/3(1/3(1/3(1(*(/3(1/3(1(*(.*4(4/54(1(*(8log N4( 9*k4(*((v3.*4(*(4(4 4:-*4(*;4</4(*(*)4(*/4(1(*(/ 5(0/5(0<//5(0(/D5(0(0<)2h5(?((O(/(/)y5</5(/(5((0 0/5((0((0((0)5</5(5 55@7131(1,1001081@1D10H10P1X1\10`10h1p1t10x10112pad01011101011101011101//O7(O7 U758~71310(10)(7(O)57(O9*7(*(4(v3.*7(*((4/7((5=((/% B U $ >  : ;  : ; I8  : ; I8 : ; I8POI !"/Q  POI  : ; I8  I.?: ; n@B:: ; : ; I4: ; I4: ; I4: ; I1B11 I: ;  : ; 4: ; nI?': ; I : ; I4: ; I&I .: ; j6 @Bj6 !: ; " U#'I$BB% &<'.?: ; n<(I).?: ; n<*PNI+ ,.?: ; I@B-.?I<..?: ; nI</.?<0 1 I8 2 I8 3 I84 I85 6I7!I" / 8.?: ; nI<9.?I4<:&;.?: ;n<<=.?<uszUsUsUsUsU0(P(P  1]  10(]  10(0(|SrRr1qq0[0VVuvUvSSSSSSUUtT<@0 fhi2upf.f90 .nf uםI؜ՃIeu,Fgg!,u b,hbKfkh x<a3jbBLx<6:v=;3;3;3;3;3;3v:zfWTTy"# !ult<lKK t&YhYeIr)$I1-u*,YW38<Y*Z)s1;uf.*v)*Z3GXH H&9-B$/R$] ((;2;Ld3%`YL-'Zt':7}IWK;gfI*;Iu;Y;$;u"O1*NJ;Ke3  tXuqJ.qXf-sf;g=DPV*Cq:V&b<<\B$=1u@%$;3.!L3-fr  "sm&2O 55F 5+tt}.<s ujFFFt* .:hkF $0>,vf=u=Kt &&J/+Oa"*"\Z,#9bKWm%Ys f t>,3uk N L)Y^Fk&_.0x%0cXZ3a373~J.otL XsCfy )lpXP `2MWi| /4Gfhi2upf.f90MAIN__upf.2740options.122.2810.LC14.LC15.LC16.LC17.LC18.LC20.LC23.LC33convert_fhi___fhi_MOD_info_gfortran_string_len_trim__fhi_MOD_zatomlroundatom_name___fhi_MOD_nlcc___fhi_MOD_pspxc_gfortran_st_write_gfortran_transfer_integer_write_gfortran_st_write_done_gfortran_st_read_gfortran_transfer_character_gfortran_st_read_done__fhi_MOD_zval__fhi_MOD_lmax__fhi_MOD_lloc_gfortran_transfer_integermalloc_gfortran_transfer_real__fhi_MOD_complog__fhi_MOD_rho_atcmemsetmemmove_gfortran_internal_packsimpson__gfortran_internal_unpackfree_gfortran_transfer_character_write_gfortran_os_error_gfortran_runtime_errorread_fhi___fhi_MOD_zion__fhi_MOD_pspdat__fhi_MOD_pspcod__fhi_MOD_mmax__fhi_MOD_r2well__fhi_MOD_rchrg__fhi_MOD_fchrg__fhi_MOD_qchrg_gfortran_stop_string_gfortran_runtime_error_atget_file__gfortran_st_open_gfortran_st_close__pseudo_types_MOD_nullify_pseudo_upf_gfortran_concat_string__write_upf_v2_module_MOD_write_upf_v2__pseudo_types_MOD_deallocate_pseudo_upferrore_memcpy_gfortran_string_trimmain_gfortran_set_args_gfortran_set_optionsL !V"e!s!! !!!$!,!4!<!D#$;%K#W$f&'  (+ '0)8*G ^ u :(*  +, -.K b y H( /) 0)* +  /1 0$1,-3/902a22222; 2   ( *  * (2 *A X @~ ( *    ( )$ *3 Y +k , 3 -  + 1 - 4 4 5 #%52h22665`2402|22!222j77 2V228444! 9V :l ;y < "<"2%#44#4I#4G$2$7O& f& &(& &=&*' &' @' f'(n'*}' ' '+','-( H(>( (?F) ]) )+) !),)-) ) !*+'* .,*3C*1P*-d*.r** * *(* !*"* !*=**+ 7++I+ #N+3`+ Ae+3w+ B|+1+-+ +++ C+1+ '+1, /,1, 0,10, D5,1G, EL,3Y,-_,Cl, ,+, F,3, G,3, H,3,-- *-+7--N- p-+}--- -+--- -+. ..3*.17.-?.AG.O..[.n./}./. .+.-.//2/4//4:/4E/4P/4h/4$/ /+/4/4/4 0104)04004J03W0-]0Dp04w04~04R1222124e24242434323 3+313434 44'43A44H44W44r43444444434-4444545454%54T5&}565256565656$56566 $6+>63J66Y66g63~63636-6 6 7(!7 &7=37*L74k74777 7 7&7(8 8=!8*:8 Q8 w8(8*8 8 8(8*8 !!9 89 @f9(s9*|9I9 H9>9 9 9  9 p9 9J9 9?9 9 *: HP:(b: Cg:)x: : : : x: : P?;KL;"h; ; ; ;L; ;@< 8<M=< B<NG< L< Y<"~<2<  <O<<< < =(*==7=*K= u= 6= =L= = =P= =M>  >Q> 4> @Z>(g>*{> > h>(>*> > ?(#?*,?I 5(  5 B X e @q }  2   h       # X< x I c fp  } J  }  J   w    v%  2 5?  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F j  )l3zd%+vnZ 1% KZ pp } ""K$$6&N&iy&j'r''''(*H4(Ea r      4 t G  *! 8  0 x  */3 9  CDL :R  \&e k euC~ 7 9B   h '    H  E   F  ` 6 e $#- 3 =AF  L  V.` f j ) , #  ; 7 5 )):!K)d*}0*.G*T***!%*A!K+d;+}R+#i+A+B+ +0 +L C[ +w '  , / ", 0 9, D!P,#!E2!],K!,d!,!F!,!G!,!H!,!.-";-0"t-I"-b"-{"-"."."."..";.#./#.H#/U#/n#0#N0#[0#V1$2C$ 3$3$3$+4$v4%45%4N%5[%(6t%B6%k6%6%6&6&73&*7O&_&77x&8&8&&%8&{8&8'8!'8:'j9S'w9l'9'9'H'9''p' '9''T:(k:0(CK( zX( d( ( H ( a (  ) ) ;) * u0*9* G*<X*e*=*=***0?*O?***+?)+?U+?b+?++@+@+I@, ,V@8,r@M,`,u,@,C;,P;,;,<<,F<--P<.-8-]<W-<-<- -<-=-.=.;=5.=N.>g. >|..^>.k>.>.>.?/'?/0?8/b?\/y?/ Q/ / T/ / b/ / / 0  0 20 <0 A0 \ K0 ?P0 p0 00 0 d1 r|1 1 1  1 1 O1 S1 1 1  1 2 2 ?2 )%2 6 /2 S 92 |C2  M2 t2 2  2 82 2 r2 k2 2 2  2 2 2  3 3 3  #3 -3 73 A3 K3 U3 4y3 3 3 a 3 m3 3 3 3  3 4 4 z4 H64 O4 l4 r4 4 4 P4 4 4 ) 4  4 4 ' 5 :5 !05 E5 K5 Ti5 ko5 z5 R5  5  5 5 5 H 5 6  6 6 6 (6 26 <6 F6 P6 #Z6 8d6 n6 x6 6 6 6 6 6  6  6 6 k6 r6 6 6 7 7  7 "7  ,7 67 }A7 AV7 `7 j7 t7 7 b7 7 7 7  7  7 7 7 )UU(0:>:F!S![!g!o&|&''(((((()))'6>\d  !!""(()   %'%//</DJOJWNdlxnq !!# )+>)7>)?@7K@7SI7`I7h;0 5H5K55?7I7899:;   ! ? 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