Processor No 0 has started Number of processors: 1 Laplacian number of directions: 0 Laplacian coefficients data: 1.00 1.00 1.00 0.00 0.00 0.00 ******************** Group partition information: I am processor rank 0 in group 0 I am master in my group, with master rank 0 ******************** Setup messages: --------------- The Hamiltonian matrix size is 2176 reduced size is 272 maximum distance between grid points and their images is 0.000 [bohr] There are 36 laplacian-related non-diagonal elements per row The local dimension is : 272 INTERIOR POINTS Mvec - Prec 8 198 Information to be send to neighbors: send proc 0 #rows: 0 I communicate with 0 processors, a total of 0 elements I receive from these procs: 0 Non-local pseudopotential messages: ----------------------------------- Max # of nonlocal points for one atom = 88 Sizes of all non-local blocks 88 88 Transform atoms 2 My number of non-local rows: 176 of total 176 starting from Vlocal # Poisson solver, return code = 0 convergence rate = 0.1559 # the residual norm 1.5922614384606670E-004 1.5922614381636116E-004 Eigensolver, representation = 1 k-point = 1 spin = 1 iteration = 1 maxmvs = 131 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 1 iteration = 1 maxmvs = 158 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 1 iteration = 1 maxmvs = 154 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 1 iteration = 1 maxmvs = 145 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 1 iteration = 1 maxmvs = 154 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 1 iteration = 1 maxmvs = 150 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 1 iteration = 1 maxmvs = 135 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 1 iteration = 1 maxmvs = 140 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 1 k-point = 1 spin = 2 iteration = 1 maxmvs = 133 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 2 iteration = 1 maxmvs = 153 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 2 iteration = 1 maxmvs = 148 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 2 iteration = 1 maxmvs = 148 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 2 iteration = 1 maxmvs = 154 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 2 iteration = 1 maxmvs = 149 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 2 iteration = 1 maxmvs = 135 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 2 iteration = 1 maxmvs = 139 nec = 6 nstate = 6 info = 0 Diagonalization time [sec] : 0.28, tdiag_sum = 0.00 # Poisson solver, return code = 0 convergence rate = 0.1538 # the residual norm 1.0535137902734216E-005 1.0535137962322718E-005 Eigensolver, representation = 1 k-point = 1 spin = 1 iteration = 1 maxmvs = 99 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 1 iteration = 1 maxmvs = 84 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 1 iteration = 1 maxmvs = 108 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 1 iteration = 1 maxmvs = 108 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 1 iteration = 1 maxmvs = 86 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 1 iteration = 1 maxmvs = 104 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 1 iteration = 1 maxmvs = 107 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 1 iteration = 1 maxmvs = 107 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 1 k-point = 1 spin = 2 iteration = 1 maxmvs = 101 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 2 iteration = 1 maxmvs = 83 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 2 iteration = 1 maxmvs = 107 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 2 iteration = 1 maxmvs = 107 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 2 iteration = 1 maxmvs = 87 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 2 iteration = 1 maxmvs = 105 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 2 iteration = 1 maxmvs = 106 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 2 iteration = 1 maxmvs = 106 nec = 6 nstate = 6 info = 0 Diagonalization time [sec] : 0.16, tdiag_sum = 0.28 # Poisson solver, return code = 0 convergence rate = 0.1545 # the residual norm 2.8505464522906776E-006 2.8505464512895088E-006 Eigensolver, representation = 1 k-point = 1 spin = 1 iteration = 1 maxmvs = 100 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 1 iteration = 1 maxmvs = 86 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 1 iteration = 1 maxmvs = 111 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 1 iteration = 1 maxmvs = 111 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 1 iteration = 1 maxmvs = 87 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 1 iteration = 1 maxmvs = 104 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 1 iteration = 1 maxmvs = 110 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 1 iteration = 1 maxmvs = 110 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 1 k-point = 1 spin = 2 iteration = 1 maxmvs = 102 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 2 iteration = 1 maxmvs = 85 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 2 iteration = 1 maxmvs = 109 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 2 iteration = 1 maxmvs = 109 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 2 iteration = 1 maxmvs = 90 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 2 iteration = 1 maxmvs = 105 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 2 iteration = 1 maxmvs = 109 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 2 iteration = 1 maxmvs = 109 nec = 6 nstate = 6 info = 0 Diagonalization time [sec] : 0.16, tdiag_sum = 0.44 # Poisson solver, return code = 0 convergence rate = 0.1545 # the residual norm 2.9336453925095488E-006 2.9336454173634373E-006 Eigensolver, representation = 1 k-point = 1 spin = 1 iteration = 1 maxmvs = 92 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 1 iteration = 1 maxmvs = 79 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 1 iteration = 1 maxmvs = 100 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 1 iteration = 1 maxmvs = 100 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 1 iteration = 1 maxmvs = 79 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 1 iteration = 1 maxmvs = 96 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 1 iteration = 1 maxmvs = 100 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 1 iteration = 1 maxmvs = 100 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 1 k-point = 1 spin = 2 iteration = 1 maxmvs = 91 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 2 iteration = 1 maxmvs = 80 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 2 iteration = 1 maxmvs = 99 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 2 iteration = 1 maxmvs = 99 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 2 iteration = 1 maxmvs = 80 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 2 iteration = 1 maxmvs = 99 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 2 iteration = 1 maxmvs = 99 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 2 iteration = 1 maxmvs = 99 nec = 6 nstate = 6 info = 0 Diagonalization time [sec] : 0.14, tdiag_sum = 0.60 # Poisson solver, return code = 0 convergence rate = 0.1563 # the residual norm 6.1764978743126195E-007 6.1764978175910900E-007 Eigensolver, representation = 1 k-point = 1 spin = 1 iteration = 1 maxmvs = 81 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 1 iteration = 1 maxmvs = 72 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 1 iteration = 1 maxmvs = 87 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 1 iteration = 1 maxmvs = 87 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 1 iteration = 1 maxmvs = 69 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 1 iteration = 1 maxmvs = 90 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 1 iteration = 1 maxmvs = 89 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 1 iteration = 1 maxmvs = 89 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 1 k-point = 1 spin = 2 iteration = 1 maxmvs = 83 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 2 iteration = 1 maxmvs = 71 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 2 iteration = 1 maxmvs = 89 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 2 iteration = 1 maxmvs = 88 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 2 iteration = 1 maxmvs = 70 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 2 iteration = 1 maxmvs = 88 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 2 iteration = 1 maxmvs = 86 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 2 iteration = 1 maxmvs = 87 nec = 6 nstate = 6 info = 0 Diagonalization time [sec] : 0.10, tdiag_sum = 0.74 # Poisson solver, return code = 0 convergence rate = 0.1541 # the residual norm 4.0712262253626544E-007 4.0712261482509285E-007 Eigensolver, representation = 1 k-point = 1 spin = 1 iteration = 1 maxmvs = 77 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 1 iteration = 1 maxmvs = 66 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 1 iteration = 1 maxmvs = 81 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 1 iteration = 1 maxmvs = 81 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 1 iteration = 1 maxmvs = 66 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 1 iteration = 1 maxmvs = 78 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 1 iteration = 1 maxmvs = 82 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 1 iteration = 1 maxmvs = 82 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 1 k-point = 1 spin = 2 iteration = 1 maxmvs = 78 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 2 iteration = 1 maxmvs = 66 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 2 iteration = 1 maxmvs = 83 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 2 iteration = 1 maxmvs = 83 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 2 iteration = 1 maxmvs = 66 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 2 iteration = 1 maxmvs = 81 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 2 iteration = 1 maxmvs = 83 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 2 iteration = 1 maxmvs = 83 nec = 6 nstate = 6 info = 0 Diagonalization time [sec] : 0.09, tdiag_sum = 0.84 # Poisson solver, return code = 0 convergence rate = 0.1574 # the residual norm 3.5615652785485463E-008 3.5615611631278605E-008 Eigensolver, representation = 1 k-point = 1 spin = 1 iteration = 1 maxmvs = 66 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 1 iteration = 1 maxmvs = 54 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 1 iteration = 1 maxmvs = 65 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 1 iteration = 1 maxmvs = 65 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 1 iteration = 1 maxmvs = 51 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 1 iteration = 1 maxmvs = 66 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 1 iteration = 1 maxmvs = 68 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 1 iteration = 1 maxmvs = 68 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 1 k-point = 1 spin = 2 iteration = 1 maxmvs = 68 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 2 iteration = 1 maxmvs = 56 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 2 iteration = 1 maxmvs = 68 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 2 iteration = 1 maxmvs = 68 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 2 iteration = 1 maxmvs = 52 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 2 iteration = 1 maxmvs = 70 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 2 iteration = 1 maxmvs = 69 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 2 iteration = 1 maxmvs = 69 nec = 6 nstate = 6 info = 0 Diagonalization time [sec] : 0.06, tdiag_sum = 0.93 # Poisson solver, return code = 0 convergence rate = 0.1548 # the residual norm 7.4224650241295388E-009 7.4224694092836632E-009 Eigensolver, representation = 1 k-point = 1 spin = 1 iteration = 1 maxmvs = 64 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 1 iteration = 1 maxmvs = 40 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 1 iteration = 1 maxmvs = 53 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 1 iteration = 1 maxmvs = 53 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 1 iteration = 1 maxmvs = 30 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 1 iteration = 1 maxmvs = 67 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 1 iteration = 1 maxmvs = 66 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 1 iteration = 1 maxmvs = 66 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 1 k-point = 1 spin = 2 iteration = 1 maxmvs = 64 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 2 k-point = 1 spin = 2 iteration = 1 maxmvs = 52 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 3 k-point = 1 spin = 2 iteration = 1 maxmvs = 53 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 4 k-point = 1 spin = 2 iteration = 1 maxmvs = 53 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 5 k-point = 1 spin = 2 iteration = 1 maxmvs = 53 nec = 5 nstate = 5 info = 0 Eigensolver, representation = 6 k-point = 1 spin = 2 iteration = 1 maxmvs = 65 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 7 k-point = 1 spin = 2 iteration = 1 maxmvs = 65 nec = 6 nstate = 6 info = 0 Eigensolver, representation = 8 k-point = 1 spin = 2 iteration = 1 maxmvs = 65 nec = 6 nstate = 6 info = 0 Diagonalization time [sec] : 0.05, tdiag_sum = 0.99 # Poisson solver, return code = 0 convergence rate = 0.1540 # the residual norm 1.1411193549020051E-008 1.1411196178754475E-008 I received L = 0 for atom # 1 with mnloc = 88 I received L = 0 for atom # 2 with mnloc = 88 Closing file on PE # 0 Error code ierr = -1