Program PWSCF v.5.1 starts on 1Dec2016 at 15: 6:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./pwscf.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 187 187 109 8731 8731 4257 bravais-lattice index = 4 lattice parameter (alat) = 4.6510 a.u. unit-cell volume = 395.2799 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0) Non magnetic calculation with spin-orbit celldm(1)= 4.650994 celldm(2)= 0.000000 celldm(3)= 4.536666 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.536666 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.220426 ) PseudoPot. # 1 for C read from file: ./C.rel-pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: dbdb72046d6d62541592656eee1b6ff4 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.3333333 ) ( 0 -1 0 ) ( 0.3333333 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.3333333 ) ( -1 -1 0 ) ( 0.3333333 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( -0.3333333 ) ( -1 0 0 ) ( 0.3333333 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( -0.3333333 ) ( 1 1 0 ) ( 0.3333333 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( -0.3333333 ) ( 0 1 0 ) ( 0.3333333 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( -0.3333333 ) ( 1 0 0 ) ( 0.3333333 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(12) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) f =( -0.3333333 ) ( 0 -1 0 ) ( 0.3333333 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( -0.3333333 ) ( -1 -1 0 ) ( 0.3333333 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) f =( -0.3333333 ) ( 1 1 0 ) ( 0.3333333 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(19) = ( 0.5000000 0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) f =( -0.3333333 ) ( -1 0 0 ) ( 0.3333333 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( -0.3333333 ) ( 1 0 0 ) ( 0.3333333 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( -0.3333333 ) ( 0 1 0 ) ( 0.3333333 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( -0.0000000 0.5773503 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.3333333 0.6666667 0.0000000 ) number of k points= 61 gaussian smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 2) = ( 0.1000000 0.0577350 0.0000000), wk = 0.0007042 k( 3) = ( 0.2000000 0.1154701 0.0000000), wk = 0.0014085 k( 4) = ( 0.3000000 0.1732051 0.0000000), wk = 0.0021127 k( 5) = ( 0.4000000 0.2309401 0.0000000), wk = 0.0028169 k( 6) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0035211 k( 7) = ( 0.6000000 0.3464102 0.0000000), wk = 0.0042254 k( 8) = ( 0.7000000 0.4041452 0.0000000), wk = 0.0049296 k( 9) = ( 0.8000000 0.4618802 0.0000000), wk = 0.0056338 k( 10) = ( 0.9000000 0.5196152 0.0000000), wk = 0.0063380 k( 11) = ( 1.0000000 0.5773503 0.0000000), wk = 0.0070423 k( 12) = ( 1.1000000 0.6350853 0.0000000), wk = 0.0077465 k( 13) = ( 1.2000000 0.6928203 0.0000000), wk = 0.0084507 k( 14) = ( 1.3000000 0.7505553 0.0000000), wk = 0.0091549 k( 15) = ( 1.4000000 0.8082904 0.0000000), wk = 0.0098592 k( 16) = ( 1.5000000 0.8660254 0.0000000), wk = 0.0105634 k( 17) = ( 1.6000000 0.9237604 0.0000000), wk = 0.0112676 k( 18) = ( 1.7000000 0.9814955 0.0000000), wk = 0.0119718 k( 19) = ( 1.8000000 1.0392305 0.0000000), wk = 0.0126761 k( 20) = ( 1.9000000 1.0969655 0.0000000), wk = 0.0133803 k( 21) = ( 2.0000000 1.1547005 0.0000000), wk = 0.0140845 k( 22) = ( 1.9500000 1.1258330 0.0000000), wk = 0.0144366 k( 23) = ( 1.9000000 1.0969655 0.0000000), wk = 0.0147887 k( 24) = ( 1.8500000 1.0680980 0.0000000), wk = 0.0151408 k( 25) = ( 1.8000000 1.0392305 0.0000000), wk = 0.0154930 k( 26) = ( 1.7500000 1.0103630 0.0000000), wk = 0.0158451 k( 27) = ( 1.7000000 0.9814955 0.0000000), wk = 0.0161972 k( 28) = ( 1.6500000 0.9526279 0.0000000), wk = 0.0165493 k( 29) = ( 1.6000000 0.9237604 0.0000000), wk = 0.0169014 k( 30) = ( 1.5500000 0.8948929 0.0000000), wk = 0.0172535 k( 31) = ( 1.5000000 0.8660254 0.0000000), wk = 0.0176056 k( 32) = ( 1.4500000 0.8371579 0.0000000), wk = 0.0179577 k( 33) = ( 1.4000000 0.8082904 0.0000000), wk = 0.0183099 k( 34) = ( 1.3500000 0.7794229 0.0000000), wk = 0.0186620 k( 35) = ( 1.3000000 0.7505553 0.0000000), wk = 0.0190141 k( 36) = ( 1.2500000 0.7216878 0.0000000), wk = 0.0193662 k( 37) = ( 1.2000000 0.6928203 0.0000000), wk = 0.0197183 k( 38) = ( 1.1500000 0.6639528 0.0000000), wk = 0.0200704 k( 39) = ( 1.1000000 0.6350853 0.0000000), wk = 0.0204225 k( 40) = ( 1.0500000 0.6062178 0.0000000), wk = 0.0207746 k( 41) = ( 1.0000000 0.5773503 0.0000000), wk = 0.0211268 k( 42) = ( 0.9500000 0.5484828 0.0000000), wk = 0.0214789 k( 43) = ( 0.9000000 0.5196152 0.0000000), wk = 0.0218310 k( 44) = ( 0.8500000 0.4907477 0.0000000), wk = 0.0221831 k( 45) = ( 0.8000000 0.4618802 0.0000000), wk = 0.0225352 k( 46) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0228873 k( 47) = ( 0.7000000 0.4041452 0.0000000), wk = 0.0232394 k( 48) = ( 0.6500000 0.3752777 0.0000000), wk = 0.0235915 k( 49) = ( 0.6000000 0.3464102 0.0000000), wk = 0.0239437 k( 50) = ( 0.5500000 0.3175426 0.0000000), wk = 0.0242958 k( 51) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0246479 k( 52) = ( 0.4500000 0.2598076 0.0000000), wk = 0.0250000 k( 53) = ( 0.4000000 0.2309401 0.0000000), wk = 0.0253521 k( 54) = ( 0.3500000 0.2020726 0.0000000), wk = 0.0257042 k( 55) = ( 0.3000000 0.1732051 0.0000000), wk = 0.0260563 k( 56) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0264085 k( 57) = ( 0.2000000 0.1154701 0.0000000), wk = 0.0267606 k( 58) = ( 0.1500000 0.0866025 0.0000000), wk = 0.0271127 k( 59) = ( 0.1000000 0.0577350 0.0000000), wk = 0.0274648 k( 60) = ( 0.0500000 0.0288675 0.0000000), wk = 0.0278169 k( 61) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0281690 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 2) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0007042 k( 3) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0014085 k( 4) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0021127 k( 5) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0028169 k( 6) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035211 k( 7) = ( 0.6000000 0.0000000 0.0000000), wk = 0.0042254 k( 8) = ( 0.7000000 0.0000000 0.0000000), wk = 0.0049296 k( 9) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0056338 k( 10) = ( 0.9000000 0.0000000 0.0000000), wk = 0.0063380 k( 11) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0070423 k( 12) = ( 1.1000000 0.0000000 0.0000000), wk = 0.0077465 k( 13) = ( 1.2000000 0.0000000 0.0000000), wk = 0.0084507 k( 14) = ( 1.3000000 0.0000000 0.0000000), wk = 0.0091549 k( 15) = ( 1.4000000 0.0000000 0.0000000), wk = 0.0098592 k( 16) = ( 1.5000000 0.0000000 0.0000000), wk = 0.0105634 k( 17) = ( 1.6000000 0.0000000 0.0000000), wk = 0.0112676 k( 18) = ( 1.7000000 0.0000000 0.0000000), wk = 0.0119718 k( 19) = ( 1.8000000 0.0000000 0.0000000), wk = 0.0126761 k( 20) = ( 1.9000000 0.0000000 0.0000000), wk = 0.0133803 k( 21) = ( 2.0000000 0.0000000 0.0000000), wk = 0.0140845 k( 22) = ( 1.9500000 -0.0000000 0.0000000), wk = 0.0144366 k( 23) = ( 1.9000000 0.0000000 0.0000000), wk = 0.0147887 k( 24) = ( 1.8500000 0.0000000 0.0000000), wk = 0.0151408 k( 25) = ( 1.8000000 0.0000000 0.0000000), wk = 0.0154930 k( 26) = ( 1.7500000 -0.0000000 0.0000000), wk = 0.0158451 k( 27) = ( 1.7000000 0.0000000 0.0000000), wk = 0.0161972 k( 28) = ( 1.6500000 0.0000000 0.0000000), wk = 0.0165493 k( 29) = ( 1.6000000 0.0000000 0.0000000), wk = 0.0169014 k( 30) = ( 1.5500000 0.0000000 0.0000000), wk = 0.0172535 k( 31) = ( 1.5000000 0.0000000 0.0000000), wk = 0.0176056 k( 32) = ( 1.4500000 0.0000000 0.0000000), wk = 0.0179577 k( 33) = ( 1.4000000 0.0000000 0.0000000), wk = 0.0183099 k( 34) = ( 1.3500000 0.0000000 0.0000000), wk = 0.0186620 k( 35) = ( 1.3000000 0.0000000 0.0000000), wk = 0.0190141 k( 36) = ( 1.2500000 0.0000000 0.0000000), wk = 0.0193662 k( 37) = ( 1.2000000 0.0000000 0.0000000), wk = 0.0197183 k( 38) = ( 1.1500000 0.0000000 0.0000000), wk = 0.0200704 k( 39) = ( 1.1000000 0.0000000 0.0000000), wk = 0.0204225 k( 40) = ( 1.0500000 0.0000000 0.0000000), wk = 0.0207746 k( 41) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0211268 k( 42) = ( 0.9500000 0.0000000 0.0000000), wk = 0.0214789 k( 43) = ( 0.9000000 0.0000000 0.0000000), wk = 0.0218310 k( 44) = ( 0.8500000 0.0000000 0.0000000), wk = 0.0221831 k( 45) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0225352 k( 46) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0228873 k( 47) = ( 0.7000000 0.0000000 0.0000000), wk = 0.0232394 k( 48) = ( 0.6500000 0.0000000 0.0000000), wk = 0.0235915 k( 49) = ( 0.6000000 0.0000000 0.0000000), wk = 0.0239437 k( 50) = ( 0.5500000 0.0000000 0.0000000), wk = 0.0242958 k( 51) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0246479 k( 52) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0250000 k( 53) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0253521 k( 54) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0257042 k( 55) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0260563 k( 56) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0264085 k( 57) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0267606 k( 58) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0271127 k( 59) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0274648 k( 60) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0278169 k( 61) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0281690 Dense grid: 8731 G-vectors FFT dimensions: ( 18, 18, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.68 Mb ( 2208, 50) NL pseudopotentials 0.47 Mb ( 1104, 28) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 8731) G-vector shells 0.00 Mb ( 546) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.74 Mb ( 2208, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.04 Mb ( 28, 2, 50) Check: negative/imaginary core charge= -0.000018 0.000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_rho_xml (1): dimensions do not match %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. --------------------------------------------------------------------------