Program PWSCF v.7.2 starts on 5Mar2026 at 21:20: 6 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 8 processors MPI processes distributed on 1 nodes 3202 MiB available memory on the printing compute node when the environment starts Reading input from scf.in 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) = 4 Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead K-points division: npool = 8 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 379 379 121 4909 4909 941 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 4.7664 a.u. unit-cell volume = 76.5678 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry scf convergence threshold = 1.0E-13 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.000000 0.707107 0.707107 ) a(2) = ( 0.707107 0.000000 0.707107 ) a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.707107 0.707107 0.707107 ) b(2) = ( 0.707107 -0.707107 0.707107 ) b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for C read from file: ../pseudos/C.upf MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1248 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential C 4.00 12.01100 C ( 1.00) 48 Sym. Ops., with inversion, found (24 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) = ( 0 1 -1 ) ( 1 0 -1 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) 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 ) ( -1 0 1 ) ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 0 1 -1 ) ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( -1 0 1 ) ( -1 1 0 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 1 0 -1 ) ( 0 0 -1 ) ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 1 0 -1 ) ( 0 1 -1 ) ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 -1 0 ) ( 0 -1 1 ) ( 1 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( -1 0 1 ) ( -1 0 0 ) ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 -1 ) ( 1 0 -1 ) ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( -1 1 0 ) ( -1 0 1 ) ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( 0 1 -1 ) ( 0 0 -1 ) ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0740741 k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0740741 k( 4) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.0370370 k( 5) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.2222222 k( 7) = ( -0.2357023 -0.4714045 0.4714045), wk = 0.2222222 k( 8) = ( -0.1178511 -0.3535534 0.3535534), wk = 0.2222222 k( 9) = ( 0.0000000 -0.2357023 0.2357023), wk = 0.1111111 k( 10) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0555556 k( 11) = ( -0.1178511 -0.5892557 0.5892557), wk = 0.2222222 k( 12) = ( -0.0000000 -0.4714045 0.4714045), wk = 0.1111111 k( 13) = ( -0.7071068 0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( -0.2357023 -0.4714045 0.7071068), wk = 0.2222222 k( 15) = ( -0.1178511 -0.3535534 0.5892557), wk = 0.2222222 k( 16) = ( -0.7071068 0.2357023 0.0000000), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0740741 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.2222222 k( 8) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.2222222 k( 9) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.1111111 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.2222222 k( 12) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.1111111 k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) Dynamical RAM for wfc: 0.04 MB Dynamical RAM for wfc (w. buffer): 0.11 MB Dynamical RAM for str. fact: 0.07 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.15 MB Dynamical RAM for qrad: 0.36 MB Dynamical RAM for rho,v,vnew: 0.54 MB Dynamical RAM for rhoin: 0.18 MB Dynamical RAM for rho*nmix: 1.20 MB Dynamical RAM for G-vectors: 0.32 MB Dynamical RAM for h,s,v(r/c): 0.00 MB Dynamical RAM for : 0.00 MB Dynamical RAM for psi: 0.07 MB Dynamical RAM for hpsi: 0.07 MB Dynamical RAM for wfcinit/wfcrot: 0.15 MB Estimated static dynamical RAM per process > 2.40 MB Estimated max dynamical RAM per process > 3.75 MB Estimated total dynamical RAM > 21.64 MB Initial potential from superposition of free atoms starting charge 7.9999, renormalised to 8.0000 Starting wfcs are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 65 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3094 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -24.06019802 Ry estimated scf accuracy < 0.10742071 Ry iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 68 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3090 MiB available memory on the node where the printing process lives ------------------ ethr = 1.34E-03, avg # of iterations = 1.4 total cpu time spent up to now is 0.1 secs total energy = -24.06650442 Ry estimated scf accuracy < 0.00376309 Ry iteration # 3 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 68 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3090 MiB available memory on the node where the printing process lives ------------------ ethr = 4.70E-05, avg # of iterations = 2.8 total cpu time spent up to now is 0.1 secs total energy = -24.06800392 Ry estimated scf accuracy < 0.00008171 Ry iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 68 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3088 MiB available memory on the node where the printing process lives ------------------ ethr = 1.02E-06, avg # of iterations = 4.7 total cpu time spent up to now is 0.1 secs total energy = -24.06809297 Ry estimated scf accuracy < 0.00001207 Ry iteration # 5 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 69 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3088 MiB available memory on the node where the printing process lives ------------------ ethr = 1.51E-07, avg # of iterations = 2.6 total cpu time spent up to now is 0.1 secs total energy = -24.06809607 Ry estimated scf accuracy < 0.00000091 Ry iteration # 6 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 69 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3088 MiB available memory on the node where the printing process lives ------------------ ethr = 1.14E-08, avg # of iterations = 2.9 total cpu time spent up to now is 0.2 secs total energy = -24.06809633 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 69 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3088 MiB available memory on the node where the printing process lives ------------------ ethr = 1.83E-10, avg # of iterations = 4.6 total cpu time spent up to now is 0.2 secs total energy = -24.06809635 Ry estimated scf accuracy < 1.6E-09 Ry iteration # 8 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 69 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3087 MiB available memory on the node where the printing process lives ------------------ ethr = 2.00E-11, avg # of iterations = 3.4 total cpu time spent up to now is 0.2 secs total energy = -24.06809635 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 9 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 69 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3087 MiB available memory on the node where the printing process lives ------------------ ethr = 1.36E-12, avg # of iterations = 3.5 total cpu time spent up to now is 0.2 secs total energy = -24.06809635 Ry estimated scf accuracy < 1.2E-12 Ry iteration # 10 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 69 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3087 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-13, avg # of iterations = 3.1 total cpu time spent up to now is 0.2 secs total energy = -24.06809635 Ry estimated scf accuracy < 4.8E-13 Ry iteration # 11 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 69 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 3087 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): -8.1313 13.3647 13.3647 13.3647 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): -7.3648 9.6105 12.3476 12.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): -5.1170 3.9808 11.0429 11.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3536-0.3536 0.3536 ( 610 PWs) bands (ev): -2.3576 -0.0282 10.5580 10.5580 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): -7.1100 10.7963 10.7963 11.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357-0.4714 0.4714 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179-0.3536 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.2357 0.2357 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): -4.1120 6.1719 8.0419 8.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179-0.5893 0.5893 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.0000-0.4714 0.4714 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): 0.5808 0.5808 7.0497 7.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357-0.4714 0.7071 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179-0.3536 0.5893 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.7071 0.2357 0.0000 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 13.3647 ! total energy = -24.06809635 Ry estimated scf accuracy < 1.3E-14 Ry The total energy is the sum of the following terms: one-electron contribution = 8.25150505 Ry hartree contribution = 1.93107028 Ry xc contribution = -8.67784732 Ry ewald contribution = -25.57282436 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing all to output data dir ./tmp/diamond.save/ init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.18s CPU 0.19s WALL ( 1 calls) forces : 0.00s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls) wfcinit:wfcr : 0.00s CPU 0.00s WALL ( 2 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.09s CPU 0.10s WALL ( 11 calls) sum_band : 0.02s CPU 0.02s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.04s WALL ( 13 calls) mix_rho : 0.00s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 48 calls) init_us_2:cp : 0.00s CPU 0.00s WALL ( 48 calls) cegterg : 0.06s CPU 0.06s WALL ( 22 calls) Called by sum_band: sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) sum_band:loo : 0.01s CPU 0.01s WALL ( 11 calls) sum_band:buf : 0.00s CPU 0.00s WALL ( 22 calls) sum_band:ini : 0.00s CPU 0.00s WALL ( 22 calls) Called by *egterg: cdiaghg : 0.00s CPU 0.00s WALL ( 93 calls) cegterg:over : 0.00s CPU 0.00s WALL ( 71 calls) cegterg:upda : 0.00s CPU 0.00s WALL ( 71 calls) cegterg:last : 0.00s CPU 0.00s WALL ( 54 calls) h_psi : 0.05s CPU 0.06s WALL ( 95 calls) g_psi : 0.00s CPU 0.00s WALL ( 71 calls) Called by h_psi: h_psi:calbec : 0.00s CPU 0.00s WALL ( 95 calls) vloc_psi : 0.05s CPU 0.05s WALL ( 95 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 95 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 103 calls) fft : 0.01s CPU 0.01s WALL ( 130 calls) ffts : 0.00s CPU 0.00s WALL ( 11 calls) fftw : 0.05s CPU 0.05s WALL ( 676 calls) Parallel routines PWSCF : 0.24s CPU 0.27s WALL This run was terminated on: 21:20: 7 5Mar2026 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=