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# of bands (up spin/down spin); k-point coords (au)(3i4,3f20.16) Band, spin, eigenvalue (au), localizedFReal blip coefficients for extended orbital Band, spin, eigenvalue (au) Eigenvectors coefficientsstacksize is too small.PWSCFDFTunknown BASIC INFO ---------- Generated by: PWSCF Method: DFT DFT Functional: unknown Pseudopotential Plane wave cutoff (au) Spin polarized: Total energy (au per primitive cell; includes -TS term) Total energy (au per primitive cell) Kinetic energy (au per primitive cell) Local potential energy (au per primitive cell) Non local potential energy(au per primitive cell) Electron electron energy (au per primitive cell) Ion-ion energy (au per primitive cell) Number of electrons per primitive cell GEOMETRY -------- Number of atoms per primitive cell Atomic number and position of the atoms(au) Primitive lattice vectors (au) (i6,3f20.14).()"(f12.9)(2(1x,a),2x,3(1x,a))Dense(5X,"Etot: ",f15.8," Ry from PWscf vs ", f15.8," Ry from pw2casino!")Mismatch in computed energypw2casinoEnergies determined by pw2casino tool-------------------------------------Kinetic energy au = RyLocal energy Non-Local energy Ewald energy xc contribution hartree energy EXX energy Smearing (-TS) Total energy Writing file .bwfn.data.b1 for program CASINO./sequentialunformattedwrite.bwfn.dataformatted.pwfn.dataWriting one file per node .XX for program CASINOpwfn.dataMBlip grid: x Blip grid(3(1x,3i4)) WAVE FUNCTION ------------- Number of k-pointsionode_id/=0: write_casino_wfnNaTransformed real orbital k=, spin=, band= on node Transformed complex orbital k=Complex blip coefficients for extended orbitalUWVS$$0x ht$p @DD$B DË\$:j\$<$D$ D$DD$H2D$lD$pD$<D$@MD$ D$$$$D$DD$H3D$lD$pD$<D$@MD$ D$ $$$D$DD$H4D$lD$pD$<D$@MD$D$$$$D$DD$H5D$<D$@M+t$D$$FI։։T$T$0T$0T$$$D$DD$H6D$lD$pD$<D$@MD$D$+$$D$ ua\$<$D$DD$H<D$lD$pD$<D$@MD$D$9$$:މt$4?)l$t$(4|$D$$1t$ t$|$,D$$D$DD$H9D$l:D$pD$<D$@M|$D$,5 D$|$0|$$\$0L$L$(D$5 D$|$$\$0L$L$ D$5 D$|$$\$0$D$D$t$$9D$eĜ[^_]UWV1S$$xIp(:t$VD@9u|$hD$D$$D$+D$D$9D$|(|$$2D$$Pt8D1ۋL$8D$<4C;\$ D$l$<$\$H֋D$ 1$l=$\$H\$D$4$|$H\$D$4$|$H4$4$DŽ$DŽ$DŽ$DŽ$N|$ D$p4$D$4$4$DŽ$DŽ$DŽ$DŽ$Nl1ۅ7WG9 D$D$P4$$tG9t"D$D$X4$$tًD$ 1$lۅ'G9t"D$D$X4$$tًD$ 1$lۅ'G9t"D$D$X4$$tًD$ 15$lG9D$D$X$$t$$t$HDŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$KD$$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$M$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$ D$\$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$ D$g$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$D$r$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$D$$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$D$$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$D$$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$D$$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$ D$$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$D$$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$ D$$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$D$$$$DŽ$DŽ$DŽ$DŽ$MD$t$$ \$H$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$D$$$$DŽ$DŽ$DŽ$DŽ$MD$D$$$DŽ$$DŽ$DŽ$DŽ$DŽ$DŽ$MD$8D$$$$DŽ$DŽ$DŽ$DŽ$MD$t$$ \$H $DŽ$DŽ$DŽ$DŽ$DŽ$MD$%D$$$$DŽ$DŽ$DŽ$DŽ$M t$D$\$H$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$'D$D$$$DŽ$DŽ$DŽ$DŽ$Mt$ D$H܎D$D$$\$H$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$/D$l$$$DŽ$DŽ$ DŽ$DŽ$MD$H܎D$D$$\$H$$DŽ$DŽ$ DŽ$DŽ$DŽ$DŽ$MD$2D$$$$DŽ$DŽ$ DŽ$DŽ$MD$H܎D$D$$\$H$$DŽ$DŽ$ DŽ$DŽ$DŽ$DŽ$MD$1D$$$$DŽ$DŽ$ DŽ$DŽ$MD$HD$D$$ \$H$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$'D$$$$DŽ$DŽ$DŽ$DŽ$MD$HD$D$$ \$H$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$'D$,$$$DŽ$DŽ$DŽ$DŽ$M$D$$D$HD$HD$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$D$9$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$ D$S$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$ D$\$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$$D$h$$$DŽ$DŽ$DŽ$DŽ$MD$D$$$$DŽ$DŽ$DŽ$DŽ$DŽ$DŽ$MD$-D$$$N$DŽ$DŽ$ DŽ$DŽ$DŽ$DŽ$MD$ D$$$$DŽ$DŽ$!DŽ$:DŽ$DŽ$DŽ$MD$HD$D$$ \$HD$HD$D$$ \$HD$HD$D$$ \$H$$DŽ$DŽ$"DŽ$:DŽ$DŽ$DŽ$MD$HD$D$$ \$HD$HD$D$$ \$HD$HD$D$$( \$H$$DŽ$DŽ$#DŽ$:DŽ$DŽ$DŽ$MD$HD$D$$0 \$HD$HD$D$$8 \$HD$HD$D$$@ \$H$$DŽ$DŽ$$DŽ$DŽ$DŽ$DŽ$MD$D$9$$|$$OD$$$>@D$ ދD$4$H@D$ D$HD$$l$HL$,$L$L$ɉD$D~ t,$4$DŽ$DŽ$DŽ$DŽ$ DŽ$DŽ$MD$DD$D$4$D$H D$D$4$\$H$uEu4$G;|$ tD$,t$D$(t$[^_]Integer overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempt to DEALLOCATE unallocated '%s'At line 469 of file pw2casino_write.f90Attempting to allocate already allocated variable '%s'At line 147 of file pw2casino_write.f90At line 153 of file pw2casino_write.f90At line 163 of file pw2casino_write.f90At line 165 of file pw2casino_write.f90At line 178 of file pw2casino_write.f90At line 182 of file pw2casino_write.f90At line 200 of file pw2casino_write.f90At line 202 of file pw2casino_write.f90At line 310 of file pw2casino_write.f90At line 312 of file pw2casino_write.f90At line 317 of file pw2casino_write.f90At line 318 of file pw2casino_write.f90At line 319 of file pw2casino_write.f90-DT!@?Uk@Aư>&%? 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