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\$(G\$8_MSVSVWWT$0T$ T$(T$8{EET$(_nVWCF\$0C\$ G\$8t&E8EVWCF\$0C\$ GT$(\$8&EhgSSVVWWT$(T$ T$0\$8EfEEET$(E_VT$0^WWCC\$ \$8؋D$pD$D$ D$ nD$$m'Et&EE_VVSSWWT$(T$ T$0T$8t&1fB&ScvEEbET$(EVWCF\$0C\$ G\$8EnnVVT$(T$ SST$8WWT$0EdEE _~ET$ [VT$(\$8MWCF\$0Gt&؋D$pD$D$ D$ nD$$m%EfEhE%_MEVSWWF\$0C\$ T$(\$8E\E_MT$(ESST$8VVWWT$ T$0cT$(EST$8VT$ E5EEr1؋D$pD$D$ D$nD$$m9$E-_ET$(EVEWCF\$0N؋D$pD$D$ D$ nD$$m#E1fBVEEKE r=؋D$pD$D$ D$8n؉D$LD$LD$$m!#E -_ET$(EVEWCF\$0؋D$pD$D$ D$ nD$$m"EhD$pD$D$ D$)nD$$mh"*E_EEr1؋D$pD$D$ D$nD$$m"E-_E _ESMVWF\$0C\$ GT$(\$8,1ЉD$LD$LD$D$D$ D$ n$m)T$LR!D$pD$pD$D$ D$nD$$m!CGF\$0FC\$ D$LD$D$D$ D$)n$mD$L D$p]EE^E r=؋D$pD$D$ D$8n؉D$LD$LD$$mU E -_E _ET$ [VMWCF\$0GT$(\$8y؋D$pD$D$ D$ nD$$mED$pD$D$ D$)nD$$mt؋D$pD$D$ D$ nD$$mAED$pD$D$ D$)nD$$m g؋D$pD$D$ D$ nD$$mED$pD$D$ D$)nD$$ms1ɃfHNG9D$pD$D$ D$ nD$$mWD$pD$D$ D$)nD$$m&D$pD$D$ D$ n؉D$LD$LD$$mxɋD$p\$0D$)\$(D$ D$XnD$$mE(D$0E ED$(D$pD$D$ D$ nD$$m\D$pD$D$ D$ nD$$m+D$pD$D$ D$)nD$$mSD$pD$D$ D$)nD$$mpD$LD$D$ D$D$)n$mD$L \$($D$ WLD$ D$(\$($D$ 4LD$ D$(\$ $LD$ \$ $KD$ \$8\$0$\$(K\$ D$8D$0D$('\$ $KD$ \$8\$0\$($KD$8D$0D$($pK$aKI\$ $KKD$ B$6K$'KhD$pD$D$ D$ n؉D$LD$LD$$m eD$LD$D$ D$D$)n$mD$L ffffffWVS8|$H\$Pt$LL$TG$T$XCFD$\FT$\$($RGT$T$ C$T$0D$T$$D$$D$D$ $l$ T$ YD$$Zl$0XD$ D$YD$Zl$(X8[^_ff$L$,D$4T$0A@\$B\$BA@D$($ƋD$8T$L$ $L$$RD$L$ $$ffUW1VSK%el$0F)t'D$8,$D$D$4D$9u߃[^_] SSKód[kpoints.f90(/,5x,'***************************************************',/, 5x,'* *',/, 5x,'* Welcome to the special points world! *',/, 5x,'*________________________________________________ *',/, 5x,'* 1 = cubic p (sc ) 8 = orthor p (so ) *',/, 5x,'* 2 = cubic f (fcc) 9 = orthor base-cent. *',/, 5x,'* 3 = cubic i (bcc) 10 = orthor face-cent. *',/, 5x,'* 4 = hex & trig p 11 = orthor body-cent. *',/, 5x,'* 5 = trigonal r 12 = monoclinic p *',/, 5x,'* 6 = tetrag p (st ) 13 = monocl base-cent. *',/, 5x,'* 7 = tetrag i (bct) 14 = triclinic p *',/, 5x,'***************************************************',/ )no(5x,a)bravais lattice >> filout [mesh_k] >> (a)unknowninfoenter celldm(3) >> enter celldm(2) >> enter celldm(4) >> enter celldm(5) >> cos(ac)enter celldm(5) >> enter celldm(6) >> cos(ab)enter celldm(6) >> mesh: n1 n2 n3 >> (5x,i6) Nnptx too small for this meshkpointsmesh: k1 k2 k3 (0 no shift, 1 shifted) >> write all k? [f] >> (a1)(2x,'crystal axis: '/3(2x,'(',3f7.4,') '/) )(2x,'reciprocal axis: '/3(2x,'(',3f7.4,') '/) ) Omega (in a^3 units) = (//,1x,i3,2x,a19)symmetry operations(1x)(6(3i3,2x))(/)(' k(',i3,')=( ',i2,' ',i2,' ',i2,' ) --- weight=', i3,' |folds in point #',i3)(/5x,a)# of k-points == (i5,a5,i5) of (2x)(i5)(i5,1x,3f11.7,f7.2,i4)(i5,1x,3f11.7,f7.2)!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!the considered mesh has not the correct symmetry!!(5x,a/)DInteger overflow when calculating the amount of memory to allocateAllocation would exceed memory limitsymm_base.f90(5x,"Found symmetry operation: I + (", 3f8.4, ")",/,5x,"This is a supercell,", " fractional translations are disabled")the following symmetry operation is not satisfied checkallsymnot orthogonal operationsome of the original symmetry operations not satisfied (80("-"),/,"NOTICE: Bravais lattice has wrong number (", i2,") of symmetries - symmetries are disabled",/,80("-"))NOTICE: Symmetry group for Bravais lattice is not a group () - symmetries are disabledset_sym_bl Not a groupinverse_s(5x,"warning: symmetry operation # ",i2, " not compatible with FFT grid. ")(3i4)overlapping atomssgam_at_ifcinternal error: out-of-bound atomic indexcheck_mag_symNot a group! Trying with lower acceptance parameter...find_symStill not a group! symmetry disabledSymmetry operations form a groupinv?????????????????????????????????????LXz?LXz???LXzLXz???࿪LXz?LXz?࿪LXzLXz???LXzLXz?LXz?LXz?࿪LXzLXz?࿪LXz?LXz??h㈵>ư>:0yE>?? 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 %@""""H##($H$p$$$$ "(/,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!inputalatangstrombohrnoneeeeeee"e"eeeee2Dshape2Dxyalldefaultshapevolumexxyxyzxzyyzzeeffff f fffffffffff "f"f $f$f %f%f 'f'f cell_base.f90@@@ AlXo%>-DT!@@@X#t?΍{@?2xQ? ddd@@ GCC: (Ubuntu 4.8.4-2ubuntu1~14.04.3) 4.8.4$pJ!@8NLH7IYUY@[?B^ i }s}Z'`/0 1 02H;֢0JWH p+BKVc7 Nc<K@iMؿ@l]@ i&$K&@ ieq_@ j&@ kpT kw_E l&` n&@ n1& n2& n3& n6&r nf& nk&@;@n& @@@{ xkb xkwJ .  tutOt4 Ɯ,u  tOtOtOt 7tLu y +76;WFOTb^cnx)8^ "bٗtutuktututNtDtutuӘ %tutvt4ۘ#:tu;OtuSttutNtD[tutu2tutstN#tuљKtNtsctuctuv/tuTtutOtDituʛ~tu2tutTt4t 0:#tutuƜtuRtuj"tutOt*r7tuLtu ptut@t4ܝ tut@t4 tut@t4#tu_tuwtut PtDtuɞ1tu2Utut@t1#jtuWt@tؿ@tsXtu tut8tutu( tut8J$tu~9tu^tutPtH tutst8tu&tutut41tutPtC9 tuТ tuآ2 tu6G tui tutwt4~ tu tu tu ts tst@t4 tstwxt4թ% tstw|t4G tstwt4i tstut4 tst@t4 ts  tu tu ts tstCQtC ts1 tsS tstwt4x tst`Qt53 tst@t4; ts ts ts׬ ts tstwt4' ts< ts` tst@t4׭  tstv@"t8  tstut8 ts ts tstQt3 ts$ tsJ tstQt3_ tsYt tsq tstQt3y ts1 ts1 tsh tstst@t4 :tstv@"t8Ѱ \tstut8tst@t4tstutut&OtDtutuotut@t8#3tugHtumtut:OtKtutututUOtDtu;tuVo tut@t8^#tu4tuYtutiOtKȳntu(tu@tutOtDHtu|tuotut@t8# tu tuEtutNtD$ZtuXotusotut@t8{#tutututOtD tu? tuZo0tut@t8 b#tutsuss&& & & &0atYbg & &!&"~#n&#k~#kwɔ#ieqɣ#sɲ$&$;%d&&%&'j&&&'kr&&%i&'np&&&& &(&)&(&)&(&& & &(&)& &$"F4#s4#i&#j&#k&#ri&#rj&#rk&&K & &*)] &*)&p+& N& &+& N &+& N)+& N!,!,!,!,~-U./~// / . +6; FOT`^c`nx޶0) &Z-JPjC....  ...)0&@811[tutu ot7tRt/,233-3&,4OT0506rec5V.$5(5j,505&45a&85j<5@5}&D5&H5L6uP7id7pos8V8,& 8C&$8@(8 ,8V&08&48<87pad<8&@8M&D8BH8TL8M&P95&5 2&55F& 5&55,&,):r ;%V3<2323233-3&2, 32#33-3&2232K33-3&= &c3&32mr3r,x9505&5& 5$54+(5&,5#&05c45785*&<5C&@5@D5!H5&L5K&P5T5<X5&\5&`6padd5~h5&l5V&p5 t5.x5=&|5M&5B5T5M&5,&5V52433-3&3&;a><;\kb <2&33-3&u2@3@,F9s$o5054+5& 233-3&2B3&3,>3&3c,WNLt $ !$ ư>&$ h㈵>go2 v$ ?w$  w$ LXz v$ LXz?%7  _ +  dt> 7  + & + T + ssN ~ st> 7 M&t~ttt 0t0t0&t}&ǻ&t}&޻&t}& 7 g+ nat+ Me xaut rau ft_> + na&+ nb&+ + + y 7 mcm+ i+ j+ k+ n1+ n2+ 7 + pu .nat+  tau  M sym   7  7 ft_> | > V i+ + # + na+ nb+ rau + xau! `, P!e[!ef! `8E=HSEXE]&t{tvt|t  P, q!^|!!T!8=pHSX]&t{tvt|t  Y , !8!!l!Y8=#HpSX]&t{tut|t ga"x Fd&t$u3$0v0+(1u3$0v0+(0.(#g&&t{&ؿ&t{&&t{&&t{&&t{&&7t{&c&Pt{&&it{& &t{&d't|$~'#&'ts)tst|t8t |%)ts4)tlRC)t(R% u&+ R sa!~ sb!'rGb B natG+  tauG!  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