mirror of https://gitlab.com/QEF/q-e.git
496 lines
22 KiB
Plaintext
496 lines
22 KiB
Plaintext
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Program PWSCF v.7.2 starts on 22Nov2023 at 12:27:26
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 8 processors
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MPI processes distributed on 1 nodes
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45745 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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K-points division: npool = 8
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 349 349 109 4111 4111 749
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 7.8294 a.u.
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unit-cell volume = 119.9858 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 19.00
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number of Kohn-Sham states= 28
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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scf convergence threshold = 1.0E-14
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mixing beta = 0.4000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Non magnetic calculation with spin-orbit
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Hubbard projectors: ortho-atomic
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Hubbard parameters of DFT+U (Dudarev formulation) in eV:
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U(Au-5d) = 4.0000
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Internal variables: lda_plus_u = T, lda_plus_u_kind = 0
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celldm(1)= 7.829425 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Au read from file:
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../../pseudo/Au_ONCV_PBE_FR_.upf
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MD5 check sum: 0f4c7ff4841ea3d6668dbbe9cc620d4d
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Pseudo is Norm-conserving + core correction, Zval = 19.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1356 points, 12 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 1
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l(6) = 1
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l(7) = 2
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l(8) = 2
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l(9) = 2
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l(10) = 2
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l(11) = 3
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l(12) = 3
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atomic species valence mass pseudopotential
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Au 19.00 196.96657 Au( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 10 Gaussian smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
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k( 2) = ( -0.2000000 0.2000000 -0.2000000), wk = 0.0640000
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k( 3) = ( -0.4000000 0.4000000 -0.4000000), wk = 0.0640000
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k( 4) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000
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k( 5) = ( -0.2000000 0.6000000 -0.2000000), wk = 0.1920000
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k( 6) = ( 0.6000000 -0.2000000 0.6000000), wk = 0.1920000
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k( 7) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0960000
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k( 8) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0480000
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k( 9) = ( 0.8000000 0.0000000 0.8000000), wk = 0.0960000
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k( 10) = ( 0.6000000 -0.2000000 1.0000000), wk = 0.1920000
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Dense grid: 4111 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 17.95 MB
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Estimated total dynamical RAM > 115.48 MB
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Initial potential from superposition of free atoms
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starting charge 18.9999, renormalised to 19.0000
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STARTING HUBBARD OCCUPATIONS:
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================= HUBBARD OCCUPATIONS ================
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------------------------ ATOM 1 ------------------------
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Tr[ns( 1)] (up, down, total) = 5.00000 5.00000 10.00000
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
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eigenvectors (columns):
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1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000
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occupations, | n_(i1, i2)^(sigma1, sigma2) |:
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1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000
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Atomic magnetic moment mx, my, mz = 0.000000 0.000000 0.000000
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Number of occupied Hubbard levels = 10.0000
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Atomic wfc used for Hubbard projectors are orthogonalized
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Starting wfcs are 20 randomized atomic wfcs + 8 random wfcs
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total cpu time spent up to now is 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.3
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================= HUBBARD OCCUPATIONS ================
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------------------------ ATOM 1 ------------------------
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Tr[ns( 1)] (up, down, total) = 4.89438 4.89438 9.78876
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eigenvalues:
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0.965 0.965 0.973 0.973 0.973 0.973 0.991 0.991 0.991 0.991
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eigenvectors (columns):
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-0.000 -0.000 0.200 0.058 0.012 0.299 0.770 -0.321 -0.068 0.020
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0.000 0.000 0.032 -0.093 -0.423 0.015 -0.148 -0.335 -0.059 0.064
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-0.577 0.000 0.094 -0.226 0.477 -0.000 0.011 0.066 0.020 0.209
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-0.000 0.000 0.030 0.005 0.009 0.161 -0.033 -0.129 0.768 -0.026
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-0.000 -0.502 0.415 0.170 -0.004 -0.479 0.052 -0.052 0.152 -0.004
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-0.000 0.000 -0.029 0.083 0.378 -0.013 -0.331 -0.750 -0.132 0.142
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0.000 0.286 0.204 0.062 0.007 0.230 -0.352 0.110 0.229 -0.016
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0.000 0.502 -0.164 -0.031 0.018 -0.438 0.036 -0.027 0.128 -0.005
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0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
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-0.577 0.000 -0.223 0.634 -0.156 0.033 -0.019 -0.068 -0.027 -0.430
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occupations, | n_(i1, i2)^(sigma1, sigma2) |:
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0.986 0.000 0.000 0.000 0.000 0.000 0.006 0.006 0.000 0.000
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0.000 0.974 0.004 0.000 0.000 0.006 0.000 0.000 0.003 0.004
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0.000 0.004 0.974 0.000 0.000 0.006 0.000 0.000 0.003 0.004
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0.000 0.000 0.000 0.986 0.007 0.000 0.003 0.003 0.000 0.000
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0.000 0.000 0.000 0.007 0.974 0.000 0.004 0.004 0.000 0.000
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0.000 0.006 0.006 0.000 0.000 0.986 0.000 0.000 0.000 0.000
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0.006 0.000 0.000 0.003 0.004 0.000 0.974 0.004 0.000 0.000
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0.006 0.000 0.000 0.003 0.004 0.000 0.004 0.974 0.000 0.000
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0.000 0.003 0.003 0.000 0.000 0.000 0.000 0.000 0.986 0.007
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0.000 0.004 0.004 0.000 0.000 0.000 0.000 0.000 0.007 0.974
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Atomic magnetic moment mx, my, mz = 0.000000 0.000000 -0.000000
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Number of occupied Hubbard levels = 9.7888
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 2.09E-04, avg # of iterations = 2.4
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total cpu time spent up to now is 0.3 secs
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total energy = -295.21879225 Ry
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estimated scf accuracy < 0.04008697 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 2.11E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -295.22523753 Ry
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estimated scf accuracy < 0.00146321 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 7.70E-06, avg # of iterations = 2.7
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total cpu time spent up to now is 0.5 secs
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total energy = -295.22546606 Ry
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estimated scf accuracy < 0.00034563 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 1.82E-06, avg # of iterations = 1.4
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total cpu time spent up to now is 0.5 secs
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total energy = -295.22547472 Ry
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estimated scf accuracy < 0.00000476 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 2.50E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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total energy = -295.22547591 Ry
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estimated scf accuracy < 0.00000500 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 2.50E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.7 secs
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total energy = -295.22547685 Ry
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estimated scf accuracy < 7.6E-09 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 3.97E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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total energy = -295.22547685 Ry
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estimated scf accuracy < 1.6E-10 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 8.27E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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total energy = -295.22547685 Ry
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estimated scf accuracy < 3.9E-11 Ry
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iteration # 9 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 2.03E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 0.9 secs
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total energy = -295.22547685 Ry
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estimated scf accuracy < 1.6E-11 Ry
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iteration # 10 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 1.0 secs
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total energy = -295.22547685 Ry
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estimated scf accuracy < 6.7E-14 Ry
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iteration # 11 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 1.0 secs
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total energy = -295.22547685 Ry
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estimated scf accuracy < 1.5E-14 Ry
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iteration # 12 ecut= 40.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 1.1 secs
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End of self-consistent calculation
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================= HUBBARD OCCUPATIONS ================
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------------------------ ATOM 1 ------------------------
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Tr[ns( 1)] (up, down, total) = 4.91510 4.91510 9.83020
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eigenvalues:
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0.972 0.972 0.979 0.979 0.979 0.979 0.993 0.993 0.993 0.993
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eigenvectors (columns):
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-0.000 -0.000 0.006 -0.026 -0.298 0.414 -0.015 -0.083 -0.633 -0.498
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-0.000 -0.000 0.041 0.009 -0.240 -0.148 0.053 -0.036 0.226 -0.284
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0.577 -0.008 0.264 0.041 0.459 0.350 -0.210 -0.012 0.019 -0.023
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-0.000 -0.000 -0.042 0.511 -0.024 0.013 0.038 -0.786 0.078 0.167
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-0.006 -0.425 -0.011 0.101 0.051 -0.046 -0.002 0.094 0.082 0.055
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0.000 -0.000 -0.036 -0.007 0.207 0.128 0.122 -0.084 0.524 -0.657
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-0.005 -0.390 0.035 -0.371 -0.330 0.471 0.016 -0.160 0.293 0.257
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0.006 0.425 -0.006 -0.007 0.105 -0.087 -0.004 0.151 0.087 0.046
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-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
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0.577 -0.008 -0.687 -0.059 -0.086 -0.056 0.421 0.024 -0.044 0.040
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occupations, | n_(i1, i2)^(sigma1, sigma2) |:
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0.989 0.000 0.000 0.000 0.000 0.000 0.004 0.004 0.000 0.000
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0.000 0.979 0.004 0.000 0.000 0.004 0.000 0.000 0.003 0.004
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0.000 0.004 0.979 0.000 0.000 0.004 0.000 0.000 0.003 0.004
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0.000 0.000 0.000 0.989 0.005 0.000 0.003 0.003 0.000 0.000
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0.000 0.000 0.000 0.005 0.979 0.000 0.004 0.004 0.000 0.000
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0.000 0.004 0.004 0.000 0.000 0.989 0.000 0.000 0.000 0.000
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0.004 0.000 0.000 0.003 0.004 0.000 0.979 0.004 0.000 0.000
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0.004 0.000 0.000 0.003 0.004 0.000 0.004 0.979 0.000 0.000
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0.000 0.003 0.003 0.000 0.000 0.000 0.000 0.000 0.989 0.005
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0.000 0.004 0.004 0.000 0.000 0.000 0.000 0.000 0.005 0.979
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Atomic magnetic moment mx, my, mz = -0.000000 0.000000 -0.000000
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Number of occupied Hubbard levels = 9.8302
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k = 0.0000 0.0000 0.0000 ( 531 PWs) bands (ev):
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-85.0049 -85.0049 -49.1379 -49.1379 -32.4551 -32.4551 -32.4551 -32.4551
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10.2985 10.2985 12.6995 12.6995 12.6995 12.6995 13.9476 13.9476
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15.0331 15.0331 15.0331 15.0331 34.1040 34.1040 36.9490 36.9490
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38.1199 38.1199 38.1199 38.1199
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k =-0.2000 0.2000-0.2000 ( 522 PWs) bands (ev):
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-84.9374 -84.9374 -49.1506 -49.1506 -32.5114 -32.5114 -32.4661 -32.4661
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11.3203 11.3203 12.7952 12.7952 12.9220 12.9220 14.2015 14.2015
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14.7990 14.7990 15.2435 15.2435 32.2568 32.2568 35.2118 35.2118
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38.1777 38.1777 39.3284 39.3284
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k =-0.4000 0.4000-0.4000 ( 516 PWs) bands (ev):
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-84.8977 -84.8977 -49.1710 -49.1710 -32.6079 -32.6079 -32.4844 -32.4844
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11.2146 11.2146 12.6372 12.6372 13.8775 13.8775 15.3800 15.3800
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16.1218 16.1218 16.8947 16.8947 24.7857 24.7857 33.8310 33.8310
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36.1538 36.1538 37.7004 37.7004
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k = 0.0000 0.4000 0.0000 ( 524 PWs) bands (ev):
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-84.9442 -84.9442 -49.1549 -49.1549 -32.5189 -32.5189 -32.4858 -32.4858
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11.7161 11.7161 12.2945 12.2945 13.2293 13.2293 14.4149 14.4149
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14.7757 14.7757 15.3828 15.3828 34.2799 34.2799 35.6834 35.6834
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35.8528 35.8528 36.1333 36.1333
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k =-0.2000 0.6000-0.2000 ( 509 PWs) bands (ev):
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-84.8614 -84.8614 -49.1729 -49.1729 -32.5890 -32.5890 -32.5084 -32.5084
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11.7484 11.7484 12.4648 12.4648 13.5679 13.5679 14.5392 14.5392
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15.9136 15.9136 17.5397 17.5397 27.6440 27.6440 33.0404 33.0404
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34.2037 34.2037 36.1922 36.1922
|
|
|
|
k = 0.6000-0.2000 0.6000 ( 522 PWs) bands (ev):
|
|
|
|
-84.9272 -84.9272 -49.1803 -49.1803 -32.6267 -32.6267 -32.5272 -32.5272
|
|
11.7703 11.7703 12.5108 12.5108 13.8178 13.8178 14.3870 14.3870
|
|
15.7796 15.7796 20.9941 20.9941 23.3962 23.3962 30.9111 30.9111
|
|
34.9837 34.9837 35.4921 35.4921
|
|
|
|
k = 0.4000 0.0000 0.4000 ( 515 PWs) bands (ev):
|
|
|
|
-84.8945 -84.8945 -49.1662 -49.1662 -32.5680 -32.5680 -32.4954 -32.4954
|
|
12.2533 12.2533 12.4989 12.4989 13.2839 13.2839 14.3076 14.3076
|
|
14.7168 14.7168 16.9529 16.9529 29.7477 29.7477 31.7864 31.7864
|
|
36.5359 36.5359 39.0235 39.0236
|
|
|
|
k = 0.0000 0.8000 0.0000 ( 496 PWs) bands (ev):
|
|
|
|
-84.7898 -84.7898 -49.1818 -49.1818 -32.6098 -32.6098 -32.5268 -32.5268
|
|
11.2857 11.2857 11.4101 11.4101 15.4944 15.4944 15.5121 15.5121
|
|
16.5510 16.5510 18.3926 18.3926 27.9177 27.9177 29.9424 29.9424
|
|
31.0335 31.0335 36.2091 36.2091
|
|
|
|
k = 0.8000 0.0000 0.8000 ( 510 PWs) bands (ev):
|
|
|
|
-84.8625 -84.8625 -49.1869 -49.1869 -32.6262 -32.6262 -32.5546 -32.5546
|
|
11.4181 11.4181 11.7957 11.7957 14.5836 14.5836 15.2526 15.2526
|
|
16.2486 16.2486 22.9495 22.9495 24.2973 24.2973 27.2398 27.2398
|
|
31.1544 31.1544 37.0948 37.0948
|
|
|
|
k = 0.6000-0.2000 1.0000 ( 503 PWs) bands (ev):
|
|
|
|
-84.8283 -84.8283 -49.1846 -49.1846 -32.6113 -32.6113 -32.5502 -32.5502
|
|
12.0102 12.0102 12.2343 12.2343 13.3224 13.3224 15.0495 15.0495
|
|
15.9531 15.9531 21.4475 21.4475 26.3786 26.3786 27.7321 27.7321
|
|
30.7426 30.7426 40.0755 40.0756
|
|
|
|
the Fermi energy is 18.4129 ev
|
|
|
|
! total energy = -295.22547685 Ry
|
|
estimated scf accuracy < 5.9E-16 Ry
|
|
smearing contrib. (-TS) = -0.00026488 Ry
|
|
internal energy E=F+TS = -295.22521197 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -87.03016196 Ry
|
|
hartree contribution = 53.87574237 Ry
|
|
xc contribution = -50.69590127 Ry
|
|
ewald contribution = -211.39932073 Ry
|
|
Hubbard energy = 0.02442961 Ry
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -825.52
|
|
-0.00561177 0.00000000 -0.00000000 -825.52 0.00 -0.00
|
|
0.00000000 -0.00561177 0.00000000 0.00 -825.52 0.00
|
|
-0.00000000 0.00000000 -0.00561177 -0.00 0.00 -825.52
|
|
|
|
|
|
Writing all to output data dir ./au.save/ :
|
|
XML data file, charge density, pseudopotentials, collected wavefunctions
|
|
|
|
init_run : 0.10s CPU 0.13s WALL ( 1 calls)
|
|
electrons : 0.89s CPU 0.90s WALL ( 1 calls)
|
|
stress : 0.09s CPU 0.10s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.05s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
hinit0 : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.62s CPU 0.63s WALL ( 13 calls)
|
|
sum_band : 0.19s CPU 0.19s WALL ( 13 calls)
|
|
v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls)
|
|
mix_rho : 0.03s CPU 0.03s WALL ( 13 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 60 calls)
|
|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 60 calls)
|
|
cegterg : 0.46s CPU 0.46s WALL ( 26 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.04s CPU 0.04s WALL ( 80 calls)
|
|
h_psi : 0.38s CPU 0.38s WALL ( 84 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 84 calls)
|
|
vloc_psi : 0.32s CPU 0.32s WALL ( 84 calls)
|
|
add_vuspsi : 0.03s CPU 0.03s WALL ( 84 calls)
|
|
vhpsi : 0.01s CPU 0.01s WALL ( 84 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 92 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 223 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 52 calls)
|
|
fftw : 0.23s CPU 0.23s WALL ( 8492 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
vhpsi : 0.01s CPU 0.01s WALL ( 84 calls)
|
|
stres_hub : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
0.00s GPU ( 1 calls)
|
|
|
|
PWSCF : 1.12s CPU 1.20s WALL
|
|
|
|
|
|
This run was terminated on: 12:27:27 22Nov2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|