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| Program PWSCF v.7.2 starts on 5Mar2026 at 21:20: 6 |
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| 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: |
| in publications or presentations arising from this work. More details at |
| http: |
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| Parallel version (MPI), running on 8 processors |
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| MPI processes distributed on 1 nodes |
| 3202 MiB available memory on the printing compute node when the environment starts |
| |
| Reading input from scf.in |
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| 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 |
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| |
| G-vector sticks info |
| -------------------- |
| sticks: dense smooth PW G-vecs: dense smooth PW |
| Sum 379 379 121 4909 4909 941 |
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| Using Slab Decomposition |
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| 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) |
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|
| celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 |
| celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 |
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| 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 ) |
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| 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 ) |
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| 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 |
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| atomic species valence mass pseudopotential |
| C 4.00 12.01100 C ( 1.00) |
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| 48 Sym. Ops., with inversion, found (24 have fractional translation) |
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| s frac. trans. |
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| isym = 1 identity |
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| cryst. s( 1) = ( 1 0 0 ) |
| ( 0 1 0 ) |
| ( 0 0 1 ) |
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| cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 1.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 1.0000000 ) |
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| isym = 2 180 deg rotation - cart. axis [0,0,1] |
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| cryst. s( 2) = ( 0 1 -1 ) |
| ( 1 0 -1 ) |
| ( 0 0 -1 ) |
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| cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 -1.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 1.0000000 ) |
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| isym = 3 180 deg rotation - cart. axis [0,1,0] |
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| cryst. s( 3) = ( 0 -1 1 ) |
| ( 0 -1 0 ) |
| ( 1 -1 0 ) |
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| cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 1.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 -1.0000000 ) |
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| isym = 4 180 deg rotation - cart. axis [1,0,0] |
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| cryst. s( 4) = ( -1 0 0 ) |
| ( -1 0 1 ) |
| ( -1 1 0 ) |
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| cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 -1.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 -1.0000000 ) |
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| isym = 5 180 deg rotation - cart. axis [1,1,0] |
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| cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) |
| ( 0 -1 1 ) ( -0.2500000 ) |
| ( 0 0 1 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 6 180 deg rotation - cart. axis [1,-1,0] |
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| cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) |
| ( -1 0 0 ) ( -0.2500000 ) |
| ( 0 0 -1 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 7 90 deg rotation - cart. axis [0,0,-1] |
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| cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) |
| ( 0 1 -1 ) ( -0.2500000 ) |
| ( -1 1 0 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 8 90 deg rotation - cart. axis [0,0,1] |
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| cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) |
| ( 1 0 0 ) ( -0.2500000 ) |
| ( 1 -1 0 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 9 180 deg rotation - cart. axis [1,0,1] |
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| cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) |
| ( 0 1 0 ) ( -0.2500000 ) |
| ( 0 1 -1 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 10 180 deg rotation - cart. axis [-1,0,1] |
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| cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) |
| ( 0 -1 0 ) ( -0.2500000 ) |
| ( -1 0 0 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 11 90 deg rotation - cart. axis [0,1,0] |
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| cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) |
| ( -1 0 1 ) ( -0.2500000 ) |
| ( 0 -1 1 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 12 90 deg rotation - cart. axis [0,-1,0] |
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| cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) |
| ( 1 0 -1 ) ( -0.2500000 ) |
| ( 1 0 0 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 13 180 deg rotation - cart. axis [0,1,1] |
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| cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) |
| ( 1 -1 0 ) ( -0.2500000 ) |
| ( 1 0 -1 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 14 180 deg rotation - cart. axis [0,1,-1] |
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| cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) |
| ( 0 0 -1 ) ( -0.2500000 ) |
| ( 0 -1 0 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 15 90 deg rotation - cart. axis [-1,0,0] |
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| cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) |
| ( 0 0 1 ) ( -0.2500000 ) |
| ( -1 0 1 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 16 90 deg rotation - cart. axis [1,0,0] |
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| cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) |
| ( -1 1 0 ) ( -0.2500000 ) |
| ( 0 1 0 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 17 120 deg rotation - cart. axis [-1,-1,-1] |
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| cryst. s(17) = ( 0 0 1 ) |
| ( 1 0 0 ) |
| ( 0 1 0 ) |
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| cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 1.0000000 ) |
| ( 1.0000000 0.0000000 0.0000000 ) |
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| isym = 18 120 deg rotation - cart. axis [-1,1,1] |
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| cryst. s(18) = ( 1 -1 0 ) |
| ( 0 -1 1 ) |
| ( 0 -1 0 ) |
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| cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 1.0000000 ) |
| ( -1.0000000 0.0000000 0.0000000 ) |
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| isym = 19 120 deg rotation - cart. axis [1,1,-1] |
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| cryst. s(19) = ( -1 1 0 ) |
| ( -1 0 0 ) |
| ( -1 0 1 ) |
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| cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 -1.0000000 ) |
| ( -1.0000000 0.0000000 0.0000000 ) |
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| isym = 20 120 deg rotation - cart. axis [1,-1,1] |
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| cryst. s(20) = ( 0 0 -1 ) |
| ( 0 1 -1 ) |
| ( 1 0 -1 ) |
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| cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 -1.0000000 ) |
| ( 1.0000000 0.0000000 0.0000000 ) |
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| isym = 21 120 deg rotation - cart. axis [1,1,1] |
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| cryst. s(21) = ( 0 1 0 ) |
| ( 0 0 1 ) |
| ( 1 0 0 ) |
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| cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) |
| ( 1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 1.0000000 0.0000000 ) |
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| isym = 22 120 deg rotation - cart. axis [-1,1,-1] |
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| cryst. s(22) = ( -1 0 1 ) |
| ( -1 1 0 ) |
| ( -1 0 0 ) |
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| cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) |
| ( -1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 -1.0000000 0.0000000 ) |
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| isym = 23 120 deg rotation - cart. axis [1,-1,-1] |
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| cryst. s(23) = ( 1 0 -1 ) |
| ( 0 0 -1 ) |
| ( 0 1 -1 ) |
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| cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) |
| ( -1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 1.0000000 0.0000000 ) |
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| isym = 24 120 deg rotation - cart. axis [-1,-1,1] |
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| cryst. s(24) = ( 0 -1 0 ) |
| ( 1 -1 0 ) |
| ( 0 -1 1 ) |
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| cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) |
| ( 1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 -1.0000000 0.0000000 ) |
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| isym = 25 inversion |
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| cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) |
| ( 0 -1 0 ) ( -0.2500000 ) |
| ( 0 0 -1 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] |
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| cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) |
| ( -1 0 1 ) ( -0.2500000 ) |
| ( 0 0 1 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] |
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| cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) |
| ( 0 1 0 ) ( -0.2500000 ) |
| ( -1 1 0 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] |
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| cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) |
| ( 1 0 -1 ) ( -0.2500000 ) |
| ( 1 -1 0 ) ( -0.2500000 ) |
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| 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 ) |
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| isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] |
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| cryst. s(29) = ( 1 0 -1 ) |
| ( 0 1 -1 ) |
| ( 0 0 -1 ) |
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| cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) |
| ( -1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 1.0000000 ) |
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| isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] |
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| cryst. s(30) = ( 0 1 0 ) |
| ( 1 0 0 ) |
| ( 0 0 1 ) |
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| cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) |
| ( 1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 1.0000000 ) |
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| isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] |
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| cryst. s(31) = ( 0 -1 0 ) |
| ( 0 -1 1 ) |
| ( 1 -1 0 ) |
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| cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) |
| ( 1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 -1.0000000 ) |
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| isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] |
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| cryst. s(32) = ( -1 0 1 ) |
| ( -1 0 0 ) |
| ( -1 1 0 ) |
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| cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) |
| ( -1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 -1.0000000 ) |
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| isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] |
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| cryst. s(33) = ( 1 -1 0 ) |
| ( 0 -1 0 ) |
| ( 0 -1 1 ) |
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| cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) |
| ( 0.0000000 1.0000000 0.0000000 ) |
| ( -1.0000000 0.0000000 0.0000000 ) |
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| isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] |
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| cryst. s(34) = ( 0 0 1 ) |
| ( 0 1 0 ) |
| ( 1 0 0 ) |
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| cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) |
| ( 0.0000000 1.0000000 0.0000000 ) |
| ( 1.0000000 0.0000000 0.0000000 ) |
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| isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] |
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| cryst. s(35) = ( 0 0 -1 ) |
| ( 1 0 -1 ) |
| ( 0 1 -1 ) |
|
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| cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) |
| ( 0.0000000 -1.0000000 0.0000000 ) |
| ( 1.0000000 0.0000000 0.0000000 ) |
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| isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] |
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| cryst. s(36) = ( -1 1 0 ) |
| ( -1 0 1 ) |
| ( -1 0 0 ) |
|
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| cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) |
| ( 0.0000000 -1.0000000 0.0000000 ) |
| ( -1.0000000 0.0000000 0.0000000 ) |
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| isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] |
|
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| cryst. s(37) = ( -1 0 0 ) |
| ( -1 1 0 ) |
| ( -1 0 1 ) |
|
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| cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 -1.0000000 ) |
| ( 0.0000000 -1.0000000 0.0000000 ) |
|
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|
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| isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] |
|
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| 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 ) |
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|
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| isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] |
|
|
| cryst. s(39) = ( 0 1 -1 ) |
| ( 0 0 -1 ) |
| ( 1 0 -1 ) |
|
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| cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 -1.0000000 ) |
| ( 0.0000000 1.0000000 0.0000000 ) |
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| isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] |
|
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| cryst. s(40) = ( 0 -1 1 ) |
| ( 1 -1 0 ) |
| ( 0 -1 0 ) |
|
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| cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) |
| ( 0.0000000 0.0000000 1.0000000 ) |
| ( 0.0000000 -1.0000000 0.0000000 ) |
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| isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] |
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| cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) |
| ( -1 0 0 ) ( -0.2500000 ) |
| ( 0 -1 0 ) ( -0.2500000 ) |
|
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| 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 ) |
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| isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] |
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| cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) |
| ( 0 1 -1 ) ( -0.2500000 ) |
| ( 0 1 0 ) ( -0.2500000 ) |
|
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| 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 ) |
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|
|
| isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] |
|
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| cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) |
| ( 1 0 0 ) ( -0.2500000 ) |
| ( 1 0 -1 ) ( -0.2500000 ) |
|
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| 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 ) |
|
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|
|
| isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] |
|
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| 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 <psi|beta>: 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. |
| =------------------------------------------------------------------------------= |
|
|
