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[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/)D?Integer 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 @@@@@@@@8@@@ @h@@@(/,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!inputalatangstrombohrnoneJ,BJ,BN,BN,BV,BV,BZ,BZ,BN,BN,BV,BV,B2Dshape2Dxyalldefaultshapevolumexxyxyzxzyyzz`-B`-Bg-Bg-Bk-Bk-Bn-Bn-Bu-Bu-Bz-Bz-B-B-B-B-B-B-B -B-B -B-B -B-B -B-B cell_base.f90lXo%>@@-DT!@$@@@X#t?΍{@?2xQBBB B(A0A8G 8A0A(B BBBF LD BDE B(A0A8G 8A0A(B BBBA L@R BBB B(A0A8Gc 8A0A(B BBBA ,,\iBFD L@L AABL\\BED D(GP (C ABBA I(A ABB]J\m]`_TLbBKB E(F0A8N8A0A(B BBB,DXheADG@  AAI tklyqBEE B(A0A8IQ 8A0A(B BBBD  8A0A(B BBBG  8A0A(B BBBK ,puTD8w`BBA D(G (A ABBK - (A ABBE L@BBA F(IPp (A ABBF {(D ABBD BEE D(D0J 0A(A BBBH 49$LADG0AA<tBEE D(D0G@0A(A BBB$(AGpY AA XuD ^BIH D(A0J30A(A BBBTؗal0AL*BHB B(A0A8DX 8A0A(B BBBx 0A J L, *BHB B(A0A8DX 8A0A(B BBB| $ hjAURA$ SAJ AI 4 BDF M  AABF L BKE B(A0A8G 8A0A(B BBBF $l PDX D ` H $ HD F  H \ 0DBBE A(D0GR 0A(A BBBA w 0A(A BBBA  4 HQ,T |BID J ABD < hBID G ABG Y ABA L tBBB B(A0A8JM 8A0A(B BBBA 4 RDD J AABLL BEH E(A0D8GO 8A0A(B BBBE L BHE H(D0A8J 8A0A(B BBBH   x pAGy$4 APD`AA\ 0%D `$t HAPD`AA %D `$ APD`AA p%D `$ APD`AA%D `L4(BGB B(A0A8N8A0A(B BBBLlBGB B(A0A8ND8A0A(B BBBLnBGB B(A0A8NF8A0A(B BBBL$BHB B(A0A8N8A0A(B BBBLtBBH B(A0A8Nm8A0A(B BBBLlBBI B(A0A8GI8A0A(B BBBL(9BIB B(A0F8D8A0A(B BBB$dAPD`AA%D `LBHB B(A0A8N8A0A(B BBBLxBBH B(A0A8Nk8A0A(B BBBLD7BIB B(A0F8D8A0A(B BBB$APD`AA@%D `LXBBH B(A0A8Nk8A0A(B BBBL$7BIB B(A0F8D8A0A(B BBB$tAPD`AA %D `8AJLvBIB B(D0F8G 8A0A(B BBBF L$vBIB B(D0F8G 8A0A(B BBBF Lt8vBIB B(D0F8G 8A0A(B BBBF DhBBB G(D0Ni 0A(A BBBH , ADJ AAA L<@BHB B(A0H8G 8A0A(B BBBA L@BHB B(A0H8G 8A0A(B BBBA <BGA A(D0 (A ABBA L0 BGB B(A0A8G@ 8D0A(B BBBM Ll BGB B(A0A8G@ 8D0A(B BBBM L0 BBB B(A0A8L 8A0A(B BBBD L BBB B(A0A8L 8A0A(B BBBD L\BBB B(A0A8L 8A0A(B BBBD P<D0m A p<D0m A $D U A L FBHB B(A0A8G 8A0A(B BBBG L\QBBH B(A0A8G 8A0A(B BBBH L1BBH B(A0A8G} 8A0A(B BBBB L"BBB L(J0A8G 8A0A(B BBBD LL %BIB K(A0A8G 8A0A(B BBBK Lp)BBB L(J0A8G 8A0A(B BBBD L+BBB L(J0A8G 8A0A(B BBBH 4<P.-BGA DpK  AABC LtH/BIE J(A0A8G 8A0A(B BBBH L3BBL K(D0A8G 8A0A(B BBBG L6BIE J(A0A8G 8A0A(B BBBH LdH:BBL K(D0A8G 8A0A(B BBBC 4? 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