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B Ht8 uHBÐffff.<0t1<1t-<2t)<3t%<4t!<5t<6t<7t<8t<9DfAWAAVIAUIATL%xU UH-xU SL)1HHm"HtLLDAHH9uH[]A\A]A^A_ff.HHpath_interpolation.f90old_posold_pes_gradientold_vnew_posnew_pes_gradientnew_vfix_atomd_rtangentabcdfold_meshnew_mesh(A)(T2,"read_input: the card CELL_PARAMETERS not found")(T2,"read_input: an error occured reading CELL_PARAMETERS")CELL_PARAMETERS(T2,"read_input: ",A," is not a valid card")(T2,"read_input: lattice vectors not found")(T2,"read_input: an error occured reading laccice vectors")(3(2X,F14.10),/,3(2X,F14.10),/,3(2X,F14.10))OLDREAD(256A)ENERGIES, POSITIONS AND GRADIENTS(/,5X,"an error occured reading",A)UNKNOWNWRITE("RESTART INFORMATION")(I4)(A4)F("ENERGIES, POSITIONS AND GRADIENTS")("END")("Image: ",I4)(2X,F18.10)(3(2X,F18.12),3(2X,F18.12),3(2X,I1))(3(2X,F18.12),3(2X,F18.12))DInteger overflow when calculating the amount of memory to allocateAttempting to allocate already allocated variable '%s'At line 106 of file path_interpolation.f90Allocation would exceed memory limitAt line 107 of file path_interpolation.f90At line 108 of file path_interpolation.f90At line 109 of file path_interpolation.f90At line 110 of file path_interpolation.f90At line 111 of file path_interpolation.f90At line 112 of file path_interpolation.f90At line 113 of file path_interpolation.f90At line 114 of file path_interpolation.f90At line 115 of file path_interpolation.f90At line 116 of file path_interpolation.f90At line 117 of file path_interpolation.f90At line 118 of file path_interpolation.f90At line 119 of file path_interpolation.f90At line 120 of file path_interpolation.f90At line 121 of file path_interpolation.f90???@?TN? alat has not been set cell_alat cell mass is less than 0 ! movecell (3X,'Simulation cell parameters with the new cell:')(3X,3F14.8)( 3X, 'alat = ',F14.8)( 3X, 'a1 = ',3F14.8)( 3X, 'a2 = ',3F14.8)( 3X, 'a3 = ',3F14.8)( 3X, 'b1 = ',3F14.8)( 3X, 'b2 = ',3F14.8)( 3X, 'b3 = ',3F14.8)( 3X, 'omega = ',F14.8)Isotropic expansion is only allowed for ibrav=1; i.e. for simple cubiccell_dofree unknown cell_dofree init_dofree @@@@@@@@8@@З@ @h@@Ȕ@(/,3X,'Simulation Cell Parameters (from input)')( 3X,'external pressure = ',f15.2,' [KBar]')(3X,'wmass (calculated) = ',f15.2,' [AU]')(3X,'wmass (read from input) = ',f15.2,' [AU]') wmass out of range cell_dyn_init(3X,'initial cell from CELL_PARAMETERS card')( 3X, 'ibrav = ',I4)( 3X, 'omega = ',F16.8)ref_alat must be set to a positive value (in A.U.) in SYSTEM namelistref_cell_base_init(3X,"Reference Cell read from REF_CELL_PARAMETERS Card")(3X,"Reference Cell alat =",F14.8,1X,"A.U.")(3X,"ref_cell_a1 = ",1X,3f14.8)(3X,"ref_cell_a2 = ",1X,3f14.8)(3X,"ref_cell_a3 = ",1X,3f14.8)(3X,"ref_cell_b1 = ",1X,3f14.8)(3X,"ref_cell_b2 = ",1X,3f14.8)(3X,"ref_cell_b3 = ",1X,3f14.8)(3X,"Reference Cell Volume",F16.8,1X,"A.U.")ibrav=0: must read cell parameterscell_base_initredundant data for cell parameterslattice parameter specified twicelattice parameter not specifiedunexpected cell_units incorrect values for cosab, cosac, cosbcdo not specify both celldm and a,b,c!inputalatangstrombohrnoneJBJBNBNBVBVBZBZBNBNBVBVB2Dshape2Dxyalldefaultshapevolumexxyxyzxzyyzz`B`BgBgBkBkBnBnBuBuBzBzBBBBBBB BB BB BB BB cell_base.f90lXo%>:0yE>@-DT!@$@@@X#t?΍{@?2xQDt((eBEE E(H0H8M@l8A0A(B BBB(P @ @ @ AMbMbo@ @@  Pb8@@ o@ooB@Mb@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@@@@@@? ddd@@ GCC: (Ubuntu 4.8.5-2ubuntu1~14.04.1) 4.8.5GCC: (Ubuntu 4.8.4-2ubuntu1~14.04.3) 4.8.4< @B@$,[(c@Q ,7p@sd,v`@#,@ ,ט@~ ,@,dA%,0A,d0A,A,pA,&pAr,A,4A,BpAW(St j @B|'|&%%$'#d1iy3.*i+1x ia+1=-1y2ky,1y 41 j+1#/nY,1y r.*,1y x.*; Q@ u Q@!U{T 4AQ4 {Q@ u Q@!U{T 4AQ4 Q@  u R@!U{T 4AQ40!@#&U{G!@#QU{T XbQ4T!@#jU{!@#U{!@#U{T UbQ4!@#U{!@#U{"@# U{T WbQ4"@#$U{J"@#=U{a"@#hU{T pXbQ4n"@#U{"@#U{"@#U{T  XbQ4"@#U{#@#U{4#@#$U{T SbQ A#@#=U{#@#VU{#@#U{T  VbQ #@#U{#@#U{$@#U{Q8$@#U{u$@#U{$@#*U{TyQD$@#CU{$@#aUDTy$@$U ATyQ?2%@#U{%@$U{TyQ8R0%@#U{&@:$:U<|3$0xx! $0)(1|3$0xx! $0)(0.('@:$zU*|3$0x0)(1|3$0x0)(0.((@:$U*v3$0x0)(1v3$0x0)(0.()@:$U@x3$0xx! $0)(1x3$0xx! $0)(0.(*@:$TU.x3$0x0)(1x3$0x0)(0.(|+@:$U*|3$0x0)(1|3$0x0)(0.($,@:$U*2$0x0)(12$0x0)(0.(,@:$U*3$0x0)(13$0x0)(0.(h-@:$TU*3$0x0)(13$0x0)(0.(-@:$.@:$A/@:$/@:$0@:$U*v3$0x0)(1v3$0x0)(0.(91@:$ U&v0x0)(1v0x0)(0.(1@:$@ U&|0x0)(1|0x0)(0.(2@Z$Y U{2@#r U{2@# U{#3@# U{:3@# U{TyQ4G3@# U{3@# U{3@# U{TyQ43@#9 U{3@#R U{3@#w U{TyQ44@# U{=4@# U{J4@# U{4@# U{4@# U{TyQ 4@# U{5@$N UyT AQ R!D5@#g U{Q5@# U{5@# U{5@# U{Q85@# U{7@# U{7@# U{Q88@#% U{Q848@#C U{Q8b8@#a U{Q88@# U{Q88@# U{Q88@# U{Q4 9@# U{Q4-9@# U{Q4:9@# U{::@#) U{G:@#B U{:@#[ U{:@#y U{Q8:@# U{;@# U{T;@# U{Q8;@# U{Q8;@#U{Q8;@##U{Q8 <@#AU{Q8R<@#_U{Q8_<@#xU{>@%U{?@&T0?@:$U~3$1~3$0.(A@&Uy6A@8&A@:$U3$13$0.(/C@&3U{GC@8&rE@&_U `SbsH@M&T xs#3$I@&U XbN@k&U UbT TbQ WbR  Wb,O@&T0QvO@V'BU}"x"3$~"Txx"s"3$|"QvO@V'pU}3$~"Ts3$|"QvWP@Z$U{P@z'U{P@'U{Q@z'U{*Q@'U{{Q@z'U{Q@'U{Q@z'8U{R@'QU{eR@z'jU{|R@'U{T   p@sd j qaAm1BHC.gD6EF(GpcH@I1JHK. 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{ϱ &J0A 2̔ T0AGU  B ^0A 2̔ h0AGU  B N-A3̔̔-A3U~R.A43U~.A3U}Q  BRvXsY|w  Bw}w~w~.A3U~T}.A3U}.A3U~Tv .AUv/A74̔ /AGU  B h0A q4̔ r0AGU  B r0A 4̔ |0AGU  B |0A 4̔ 0AGU  B (A 5U~T~Q~0(Aº35U~T~Q~(Ao(Ao/Ae5Us(/A ^0AU A''0A9,,a.MH)nӲo+ 1E gid { ã {< ܣ -} =} {Ѵ  y,}npe} {R 5A 6̔ 5AGU  B 05A 7̔ :5AGU  B _2AI8̔̔2A87U~ 3AQ7U~W3Aj7U~3A7U 4AԺ7U~Q  BR}X|Yvw  Bw|w}w}&4A8U~T~34A8U~M4A78U~T}Z4AO8U}t4An8U~T|4A8U|4A8UTv 4AUv4A 8̔ 5AGU  B 5A .9̔ 5AGU  B 5A h9̔ &5AGU  B &5A 9̔ 05AGU  B 1A9U}T}Q} 1AU}T}Q}**@5AL>,ѵ.5 H)VCo+w|1 gid {( ` { Ĥ -} =} {A ݤ y,}npe} {¸ 9A %;̔ 9AGU  B 9A _;̔ 9AGU  B 7AI=̔̔^7A;U~7A;U~8A;U~^8A;U8A @<U~Q  BR}X|Yvw  Bw|w}w}8A_<U~T~8Aw<U~8A<U~T} 9A<U}$9A<U~T|19A<U|K9A=UTv X9AUv9A S=̔ 9AGU  B 9A =̔ 9AGU  B 9A =̔ 9AGU  B 9A >̔ 9AGU  B p6A(>U}T}Q} 6A.U}T}Q}**9AB,A.zH)>o+_1% gid_ { к { e -} =} { ť y,}npe} {2 ޥ{h>A ?̔ r>AGU  B >A ?̔ >AGU  B ;AIxA̔̔AUv^>A A̔ h>AGU  B r>A A̔ |>AGU  B |>A &B̔ >AGU  B >A `B̔ >AGU  B  ;ARBU}T}Q} N;AdU}T}Q};$2$>A<hCe. =P +`Z%>A FC̔ >AGU  B  >AvUUT`Qw)z)>A<%De. =P %`)%G?A D̔ ?AGU  B  ?AUUT`Qw,, ?A$D gidk =`:?A D̔ D?AGU  B  .?AUUTw.Wv.P?AF+G msg resݽ1W gidWz -]~ =_~ { { m +^~ {l { ڿ %_~BA E̔ BAGU  B BA F̔ BAGU  B s@A_FU~@ABFU~T~Q~AA[FU~AAtFU~AAFU~TvQsR~XwAAFU~TvAAFUvAAFU~TsAAGUs sBA_U~T'4K'BAQI msg& reș_14 gid4 =;~ { {B x +;} { { B4 %;~EA 'H̔ EAGU ( B ~EA aH̔ EAGU $ B }CA_zHU~CAлHU}T~Q~hDAHU~DAHU~DA IU~T|QsR}X}EA(IU~T| EA@IU|:EA_IU~TsGEAwIUs EA_U~%%FA1K msgH res~1 gid, =~ { { ѧ +~ {H { %~IA J̔ 'IAGU 0 B |'IA J̔ 1IAGU , B {#GA_JU~0!k)I. ip gid -} =} +~ {Z { {Z { |+ C$~YA?\_̔pYA^U~YA_^U~ZA(_U|T~Q  BR}X}Yws2ZAG_U~T| ?ZAU|KZA _̔ UZAGU  B _ @`̔ZA_U~c[A__U~[A$`UvT}Q  BR~X}Yw|ws [AU~Tv[A`̔ [AU|T  BQ~Rs[A `̔ [AGU  B a[A `̔ [AGU  B b[A 7a̔ \AGU  B `[XAUaUTs [AUv0d 0\Aeg).۪+0!ddk)d.d< ipdgidd -h~ =l~ +j~ {P * {s (+m C$l(]Ac̔c]AbU]AȽbU}T~Q  BR|X~Yvws]AbUT} ]AU}]A Lc̔ ]AGU  B c0 c̔^AscUR^AڽcU|T~Q  BR}X~Yvwws f^AUT|{^A$d̔ ^AUT  BQRs^A ^d̔ ^AGU  B e^A d̔ ^AGU  B f^A d̔ ^AGU  B d\AdUvTs s^AU|f/3]/^Ahg).d.d0!3k)38.3 ip3gid3 -7} =;} +9~ {I { {z { ګ+< C$;~P`A:f̔`AFfU~6aA__fU~caAfU|T~Q  BR}X}Yws}aAfU~T| aAU|aA g̔ aAGU  B _` g̔/bA;gU~bA_TgU~bA"gUvT}Q  BR~X}Yw|ws bAU~TvcAh̔ "cA4U|T  BQ~Rs.cA Ah̔ 8cAGU  B a8cA {h̔ BcAGU  B bBcA h̔ LcAGU  B `_AFhUTs cAUv//PcAlg)".[0!k).l ipgid -~ = ~ + ~ { 5Z { NK+  C$ `dAj̔dAjUdAX_jU}T~Q  BR|X~YvwsdA~jUT} dAU}dAj̔ eAGU  B [ \k̔WeAjUeAj@kU|T~Q  BR}X~Yvwws eAUT|eAk̔ eA|UT  BQRseA k̔ eAGU  B ]eA l̔ eAGU  B ^eA Sl̔ eAGU  B \dAqlUvTs eAU|,,fAcBog).0![k). ipvgid - = +@ + C$ m̔ fATQ  BYvw|ws m̔ fAU|TQ  BRRYvwsfA0n̔ fAGU  B [fAyn̔ gAľU|T  BQRsEgA n̔ OgAGU  B ^OgA n̔ YgAGU  B ]YgA 'o̔ cgAGU  B \ [fA־UvTs--pgArg)T>.uw0!k). ip;gid -~ =~ +~ { v { ¬g+ C$xhAp̔hAtpUhApU}T~Q  BR|X~YvwshApUT} iAU}iA 'q̔ iAGU  B WP q̔giANqUiAqU|T~Q  BR}X~Yvwws iAUT|iAq̔ iA UT  BQRsiA 9r̔ iAGU  B YiA sr̔ jAGU  B ZjA r̔ jAGU  B X hArUvTs iAU|/r /jAOug)r.r0!r%k)r.r& iprgidr -v =z +x@ +{  Sb C$z t̔ jA0U|T  SbQ  BRRYvwsjAQt̔ jAGU  B S t̔ kABT  SbQ  BYvw|wskAt̔ 5kATU|T  BQRsAkA u̔ KkAGU  B UKkA Yu̔ UkAGU  B VUkA u̔ _kAGU  B T jjAfUvTs*N)`kA Cw msgȬdP+N gidN,̔ -SiTo=T7+UɬjT m1Tm2T` { _ +T.wA v̔ 8wAGU  B QkAopAx wU|TQRtA )wAxU|TQR)0)PwA`mx msg0P+0 gid0W,̔ -5@i6=67+7%O +6PA(x̔ AGU  B OwAozA_xUsTPQ|Rw}A<) 3)A:{y msgIPP+  gid  { {5 X +&~RA_yU~AyU~AGyUsT~QwR~΀AfyU~Ts ۀAUs++Acz msg{P+ gid {N ݭ +dAzUzA/zUsTwQvR|ANzUTs AUsU,L,A z msgP+ gid/ +` ˁAUUTwQTRQ..ЁA| msg|P+ gid {) {a { { {  A+d6A_{U~A{U~(Aҿ{UsT~Q}R}P+w gid+ kA,UUTwQTRQ,,pAs msg1P+J gid { {  {C {{ { ݰ +~ЋA_U~AU~A>ƁUsT~QwR~ČAU~Ts ьAUs*+!+A msg#P+\ gid { {  {U  {  p  +~ A_U~AU~APUsT~Q~RwҎAU~Ts ߎAUs'))A2 msgv P+ ! gidF! {! {! {" '" +~܏A_U~EAσU~gAbUsT~Q~R~{AU~Ts AUs(q(A:@ msgJ"P+q" gidq" { # {/# ?R# +w~BA_ńU~AބU~At UsT~QwR~A+U~Ts ˑAUs),c ,A( msgEu#P+c# gidc# {H$ y$ +iTAʅUjAUsTwQvR|~AUTs AUs-U -A  msgU$P+U$ gidU)% +[` AUUTwQTRQ*G*Aˇ msgv%P+G% gidG% {#& {[& {& & +M~A_OU~AhU~'AUsT~Q~R~;AU~Ts HAUs&7y&`A:و msg&P+7&' gid7u' {' {' H' +=~A_^U~IAwU~jAUsT~QwR~~AĈU~Ts AUs$*$A msgN(P+*Q( gid*( {( #) +0AcU*AUsTwQvR|>AUTs KAUs$$`A(Z msgF)P+) gid) -P + ` AUUT`QTRwC* :*A0e. * = `A Պ̔ AGU  B L AUUTw%%A+->* =`A j̔ AGU  B K ՖAUUTw&&A/Fa.섔w*+섔*v+섔* =`A ̔ AGU  B J AUUTTQQRw|%s% Ay`,"+S-݄[+W+݄++݄, {~, , =ᄔA ̔ AGU  B IAUA'EUvT}QsR|Xw˗AdUTs ؗAUs--A+Oa.̈́,-̈́,!keÿ́6-v+̈́o- =҄`!A ̔ +AGU  B H A8UUTTQQRRXw>,5,0A+e.--- =Ä`QA ֎̔ [AGU  B G EAIUUTTQwy/p/`A'gk%. =P %` AZUUT`Qw""A׏/S.!gid. =l AkUTTUQl1*(*Ae+/%b/-/ =PA m̔ AGU  B E A ̔ AGU  B FܘA|̐UsTTQw AUsTvQw%o% A,³/.501on0!gido0 {1 {f1 61 -s~ =u~ +u~ {1 O1 }̔̔ȂU~vAU~ABUvT~Q  BRsX~Y  Bww~w~ÚAaU~Tv AU~TsA ̔ AGU  B NКAϒUv AUs"T.YK. 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