mirror of https://gitlab.com/QEF/q-e.git
718 lines
30 KiB
Plaintext
718 lines
30 KiB
Plaintext
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Program PWSCF v.7.3 starts on 12Jan2024 at 23:24: 4
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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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27987 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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file N.rel-pz-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P 2P renormalized
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file B.rel-pz-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2P renormalized
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First shells distances (in Bohr):
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shell: 1 0.000000
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shell: 2 1.980879
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shell: 3 2.761752
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shell: 4 4.084250
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shell: 5 4.166014
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shell: 6 4.741900
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shell: 7 5.955109
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i j dist (Bohr) stan-stan stan-bac bac-bac bac-stan
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1 1 0.00000000 V = 2.0000 0.0000 0.0000 0.0000
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1 2 2.76175208 V = 0.8000 0.0000 0.0000 0.0000
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2 1 2.76175208 V = 0.8000 0.0000 0.0000 0.0000
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2 2 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
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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 547 211 73 43903 11075 1975
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Using Slab Decomposition
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bravais-lattice index = 4
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lattice parameter (alat) = 4.7419 a.u.
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unit-cell volume = 397.0601 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 35.0000 Ry
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charge density cutoff = 350.0000 Ry
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scf convergence threshold = 1.0E-13
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mixing beta = 0.5000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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Noncollinear calculation with spin-orbit
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Hubbard projectors: ortho-atomic
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Internal variables: lda_plus_u = T, lda_plus_u_kind = 2
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celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
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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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 4.300000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.232558 )
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PseudoPot. # 1 for N read from file:
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/home/lbinci/Quantum-Espresso/developer/debug/test-suite/..//pseudo/N.rel-pz-n-kjpaw_psl.1.0.0.UPF
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MD5 check sum: a3c3cb4ff5cc6fe43cf095e2bbe2e0c0
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Pseudo is Projector augmented-wave + core cor, Zval = 5.0
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Generated using 'atomic' code by A. Dal Corso v.7.2
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Shape of augmentation charge: PSQ
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Using radial grid of 1085 points, 6 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for B read from file:
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/home/lbinci/Quantum-Espresso/developer/debug/test-suite/..//pseudo/B.rel-pz-n-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 8eaf504e13d4200ed4f92ff38fd7ea43
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Pseudo is Projector augmented-wave + core cor, Zval = 3.0
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Generated using 'atomic' code by A. Dal Corso v.7.2
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Shape of augmentation charge: PSQ
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Using radial grid of 1059 points, 6 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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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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N 5.00 14.00674 N ( 1.00)
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B 3.00 10.81000 B ( 1.00)
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2 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 N tau( 1) = ( 0.1543376 -0.2500000 0.0000000 )
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2 B tau( 2) = ( -0.1443376 0.2500000 0.0000000 )
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number of k points= 16 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 = 0.0625000
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k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000
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k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000
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k( 4) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0625000
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k( 5) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0625000
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k( 6) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0625000
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k( 7) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0625000
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k( 8) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.0625000
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k( 9) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0625000
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k( 10) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0625000
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k( 11) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0625000
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k( 12) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0625000
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k( 13) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0625000
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k( 14) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0625000
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k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0625000
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k( 16) = ( -0.2500000 -0.4330127 0.0000000), wk = 0.0625000
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Dense grid: 43903 G-vectors FFT dimensions: ( 30, 30, 125)
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Smooth grid: 11075 G-vectors FFT dimensions: ( 18, 18, 80)
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Estimated max dynamical RAM per process > 100.18 MB
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Estimated total dynamical RAM > 501.33 MB
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Check: negative core charge= -0.000003
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Generating pointlists ...
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new r_m : 0.1723 (alat units) 0.8171 (a.u.) for type 1
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new r_m : 0.1723 (alat units) 0.8171 (a.u.) for type 2
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Initial potential from superposition of free atoms
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starting charge 7.9998, renormalised to 8.0000
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negative rho (up, down): 3.752E-05 3.685E-02
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STARTING HUBBARD OCCUPATIONS:
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------------------------ ATOM 1 ------------------------
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Tr[ns( 1)] (up, down, total) = 3.00000 0.00000 3.00000
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eigenvalues:
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0.000 0.000 0.000 1.000 1.000 1.000
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eigenvectors (columns):
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0.000 0.000 0.000 1.000 0.000 0.000
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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 1.000
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1.000 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
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0.000 0.000 1.000 0.000 0.000 0.000
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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
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0.000 1.000 0.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000
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Atomic magnetic moment mx, my, mz = 0.000000 0.000000 3.000000
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------------------------ ATOM 2 ------------------------
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Tr[ns( 2)] (up, down, total) = 0.50000 0.50000 1.00000
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eigenvalues:
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0.167 0.167 0.167 0.167 0.167 0.167
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eigenvectors (columns):
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1.000 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
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0.000 0.000 1.000 0.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000 0.000
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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 1.000
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occupations, | n_(i1, i2)^(sigma1, sigma2) |:
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0.167 0.000 0.000 0.000 0.000 0.000
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0.000 0.167 0.000 0.000 0.000 0.000
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0.000 0.000 0.167 0.000 0.000 0.000
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0.000 0.000 0.000 0.167 0.000 0.000
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0.000 0.000 0.000 0.000 0.167 0.000
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0.000 0.000 0.000 0.000 0.000 0.167
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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 = 4.0000
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==============================================================================
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atom number 1 relative position : 0.1543 -0.2500 0.0000
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charge : 1.400910 (integrated on a sphere of radius 0.172)
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magnetization : 0.000000 0.000000 0.645386
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magnetization/charge: 0.000000 0.000000 0.460691
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polar coord.: r, theta, phi [deg] : 0.645386 0.000000 360.000000
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==============================================================================
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==============================================================================
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atom number 2 relative position : -0.1443 0.2500 0.0000
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charge : 0.358536 (integrated on a sphere of radius 0.172)
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magnetization : 0.000000 0.000000 0.065061
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magnetization/charge: 0.000000 0.000000 0.181464
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polar coord.: r, theta, phi [deg] : 0.065061 0.000000 360.000000
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==============================================================================
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Atomic wfc used for Hubbard projectors are orthogonalized
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Starting wfcs are 16 randomized atomic wfcs
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Checking if some PAW data can be deallocated...
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total cpu time spent up to now is 0.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.7
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------------------------ ATOM 1 ------------------------
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Tr[ns( 1)] (up, down, total) = 2.42302 2.15805 4.58107
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eigenvalues:
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0.693 0.712 0.753 0.806 0.807 0.810
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eigenvectors (columns):
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-0.000 0.002 -0.001 0.000 -0.159 -0.000
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0.002 0.000 -0.000 0.530 -0.000 -0.519
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0.000 -0.000 0.000 -0.532 0.000 -0.514
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-0.997 -0.000 0.000 0.002 -0.000 -0.002
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0.000 0.890 -0.456 -0.000 0.001 0.000
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0.000 0.456 0.890 0.000 -0.003 0.000
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occupations, | n_(i1, i2)^(sigma1, sigma2) |:
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0.807 0.000 0.000 0.000 0.000 0.000
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0.000 0.808 0.002 0.000 0.000 0.000
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0.000 0.002 0.808 0.000 0.000 0.000
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0.000 0.000 0.000 0.693 0.000 0.000
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0.000 0.000 0.000 0.000 0.721 0.016
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0.000 0.000 0.000 0.000 0.016 0.744
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Atomic magnetic moment mx, my, mz = 0.000000 -0.000000 0.264966
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------------------------ ATOM 2 ------------------------
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Tr[ns( 2)] (up, down, total) = 0.68407 0.92901 1.61308
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eigenvalues:
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0.158 0.181 0.271 0.274 0.346 0.383
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eigenvectors (columns):
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-0.981 0.000 0.000 0.001 -0.000 0.000
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0.000 0.722 -0.002 0.000 -0.319 -0.000
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-0.000 0.418 -0.000 0.000 0.552 0.000
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0.000 0.002 1.000 -0.000 -0.001 -0.000
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0.001 0.000 0.000 0.862 -0.000 -0.507
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0.001 0.000 0.000 0.507 -0.000 0.862
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occupations, | n_(i1, i2)^(sigma1, sigma2) |:
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0.158 0.000 0.000 0.000 0.000 0.000
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0.000 0.222 0.072 0.000 0.000 0.000
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0.000 0.072 0.304 0.000 0.000 0.000
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0.000 0.000 0.000 0.271 0.000 0.000
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0.000 0.000 0.000 0.000 0.302 0.048
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0.000 0.000 0.000 0.000 0.048 0.355
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Atomic magnetic moment mx, my, mz = -0.000000 0.000000 -0.244939
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Number of occupied Hubbard levels = 6.1942
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negative rho (up, down): 7.548E-05 4.462E-02
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total cpu time spent up to now is 1.1 secs
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total energy = -37.86179013 Ry
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estimated scf accuracy < 1.00632622 Ry
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total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 0.57 Bohr mag/cell
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iteration # 2 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 1.007E-04 3.392E-02
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total cpu time spent up to now is 1.4 secs
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total energy = -38.04139564 Ry
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estimated scf accuracy < 0.10353847 Ry
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total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 0.41 Bohr mag/cell
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iteration # 3 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.29E-03, avg # of iterations = 4.8
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negative rho (up, down): 1.357E-03 2.217E-02
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total cpu time spent up to now is 1.7 secs
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total energy = -38.07075879 Ry
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estimated scf accuracy < 0.02289774 Ry
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total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 0.26 Bohr mag/cell
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iteration # 4 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.86E-04, avg # of iterations = 4.8
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negative rho (up, down): 3.123E-03 3.394E-02
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total cpu time spent up to now is 2.0 secs
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total energy = -38.07531439 Ry
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estimated scf accuracy < 0.00261323 Ry
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total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 0.14 Bohr mag/cell
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iteration # 5 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 3.27E-05, avg # of iterations = 2.7
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negative rho (up, down): 2.493E-03 4.164E-02
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total cpu time spent up to now is 2.4 secs
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total energy = -38.07619297 Ry
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estimated scf accuracy < 0.00012199 Ry
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total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 0.04 Bohr mag/cell
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iteration # 6 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.52E-06, avg # of iterations = 3.7
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negative rho (up, down): 2.061E-03 1.056E-01
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total cpu time spent up to now is 2.7 secs
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total energy = -38.07625645 Ry
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estimated scf accuracy < 0.00002781 Ry
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total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 0.02 Bohr mag/cell
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iteration # 7 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 3.48E-07, avg # of iterations = 3.8
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negative rho (up, down): 1.965E-03 7.936E-02
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total cpu time spent up to now is 3.1 secs
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total energy = -38.07627843 Ry
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estimated scf accuracy < 0.00000053 Ry
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total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 8 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 6.57E-09, avg # of iterations = 3.4
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negative rho (up, down): 1.937E-03 6.050E-02
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total cpu time spent up to now is 3.4 secs
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total energy = -38.07627666 Ry
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estimated scf accuracy < 0.00000006 Ry
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total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 9 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 7.96E-10, avg # of iterations = 2.5
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negative rho (up, down): 1.929E-03 3.175E-02
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total cpu time spent up to now is 3.7 secs
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total energy = -38.07627612 Ry
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estimated scf accuracy < 7.1E-09 Ry
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total magnetization = 0.00 0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 10 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 8.92E-11, avg # of iterations = 2.1
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negative rho (up, down): 1.927E-03 1.749E-02
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total cpu time spent up to now is 4.0 secs
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total energy = -38.07627599 Ry
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estimated scf accuracy < 5.1E-11 Ry
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total magnetization = -0.00 0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 11 ecut= 35.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 6.36E-13, avg # of iterations = 2.1
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negative rho (up, down): 1.926E-03 8.604E-03
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total cpu time spent up to now is 4.4 secs
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|
|
|
total energy = -38.07627596 Ry
|
|
estimated scf accuracy < 1.3E-11 Ry
|
|
|
|
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 35.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-13, avg # of iterations = 2.4
|
|
|
|
negative rho (up, down): 1.925E-03 4.498E-03
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
total energy = -38.07627593 Ry
|
|
estimated scf accuracy < 1.3E-12 Ry
|
|
|
|
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 35.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.925E-03 2.311E-03
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -38.07627589 Ry
|
|
estimated scf accuracy < 1.6E-13 Ry
|
|
|
|
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 35.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.925E-03 0.000E+00
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.1543 -0.2500 0.0000
|
|
charge : 1.576036 (integrated on a sphere of radius 0.172)
|
|
magnetization : 0.000000 0.000000 -0.000000
|
|
magnetization/charge: 0.000000 0.000000 -0.000000
|
|
polar coord.: r, theta, phi [deg] : 0.000000 180.000000 360.000000
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : -0.1443 0.2500 0.0000
|
|
charge : 0.433641 (integrated on a sphere of radius 0.172)
|
|
magnetization : -0.000000 -0.000000 0.000000
|
|
magnetization/charge: -0.000000 -0.000000 0.000000
|
|
polar coord.: r, theta, phi [deg] : 0.000000 0.000000 360.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
End of self-consistent calculation
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] (up, down, total) = 2.13959 2.13959 4.27919
|
|
eigenvalues:
|
|
0.690 0.690 0.721 0.721 0.728 0.728
|
|
eigenvectors (columns):
|
|
-0.067 -0.000 0.000 -0.008 -0.000 0.001
|
|
0.000 0.008 0.963 0.000 -0.058 -0.000
|
|
-0.000 0.000 0.168 -0.000 0.158 0.000
|
|
-0.000 -1.000 0.008 -0.000 -0.006 0.000
|
|
-0.001 0.000 -0.000 0.968 0.000 -0.165
|
|
-0.006 0.000 0.000 0.168 0.000 0.986
|
|
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
|
|
0.690 0.000 0.000 0.000 0.000 0.000
|
|
0.000 0.721 0.001 0.000 0.000 0.000
|
|
0.000 0.001 0.728 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.690 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.721 0.001
|
|
0.000 0.000 0.000 0.000 0.001 0.728
|
|
Atomic magnetic moment mx, my, mz = 0.000000 0.000000 -0.000000
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] (up, down, total) = 0.96570 0.96570 1.93141
|
|
eigenvalues:
|
|
0.272 0.272 0.294 0.294 0.400 0.400
|
|
eigenvectors (columns):
|
|
-0.005 0.000 -0.000 0.717 0.000 0.000
|
|
-0.000 -0.793 0.005 0.000 -0.000 0.196
|
|
-0.000 -0.462 0.003 0.000 0.000 -0.335
|
|
-0.000 -0.006 -0.995 -0.000 -0.000 0.001
|
|
0.864 -0.000 -0.000 0.005 -0.503 -0.000
|
|
0.503 -0.000 -0.000 0.003 0.864 0.000
|
|
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
|
|
0.294 0.000 0.000 0.000 0.000 0.000
|
|
0.000 0.304 0.056 0.000 0.000 0.000
|
|
0.000 0.056 0.368 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.294 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.304 0.056
|
|
0.000 0.000 0.000 0.000 0.056 0.368
|
|
Atomic magnetic moment mx, my, mz = -0.000000 -0.000000 0.000000
|
|
|
|
Number of occupied Hubbard levels = 6.2106
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1425 PWs) bands (ev):
|
|
|
|
-19.8967 -19.8967 -9.6415 -9.6415 -8.7629 -8.7629 -2.1885 -2.1885
|
|
1.8829 1.8829 3.3239 3.3239 4.0647 4.0647 7.7862 7.7862
|
|
|
|
k = 0.0000 0.2887 0.0000 ( 1396 PWs) bands (ev):
|
|
|
|
-19.0796 -19.0795 -10.3023 -10.3014 -7.1648 -7.1648 -3.0860 -3.0843
|
|
3.7614 3.7616 4.7833 4.7833 5.0581 5.0586 6.0895 6.0903
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 1380 PWs) bands (ev):
|
|
|
|
-17.9930 -17.9930 -11.4520 -11.4520 -4.3106 -4.3106 -3.6494 -3.6494
|
|
1.5497 1.5497 2.4759 2.4759 8.6774 8.6774 9.9240 9.9240
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 1374 PWs) bands (ev):
|
|
|
|
-17.4743 -17.4740 -11.0410 -11.0392 -8.0247 -8.0229 -5.4736 -5.4736
|
|
5.2351 5.2351 6.7079 6.7102 8.1190 8.1198 8.6156 8.6156
|
|
|
|
k = 0.0000-0.2887 0.0000 ( 1396 PWs) bands (ev):
|
|
|
|
-19.0796 -19.0795 -10.3023 -10.3014 -7.1648 -7.1648 -3.0860 -3.0843
|
|
3.7614 3.7616 4.7833 4.7833 5.0581 5.0586 6.0895 6.0902
|
|
|
|
k =-0.2500 0.1443 0.0000 ( 1396 PWs) bands (ev):
|
|
|
|
-19.0720 -19.0719 -10.3073 -10.3061 -7.1701 -7.1701 -2.9915 -2.9892
|
|
3.7071 3.7075 4.7807 4.7809 4.7919 4.7920 6.1030 6.1035
|
|
|
|
k = 0.2500 0.1443 0.0000 ( 1396 PWs) bands (ev):
|
|
|
|
-18.7231 -18.7228 -10.2487 -10.2455 -7.6164 -7.6164 -6.4730 -6.4687
|
|
3.7755 3.7757 4.9837 4.9837 5.9045 5.9048 8.3086 8.3089
|
|
|
|
k =-0.2500-0.1443 0.0000 ( 1396 PWs) bands (ev):
|
|
|
|
-18.7231 -18.7228 -10.2487 -10.2455 -7.6164 -7.6164 -6.4730 -6.4687
|
|
3.7755 3.7757 4.9837 4.9837 5.9045 5.9048 8.3086 8.3089
|
|
|
|
k = 0.2500-0.1443 0.0000 ( 1396 PWs) bands (ev):
|
|
|
|
-19.0720 -19.0719 -10.3073 -10.3061 -7.1701 -7.1701 -2.9915 -2.9892
|
|
3.7071 3.7075 4.7807 4.7809 4.7919 4.7920 6.1030 6.1035
|
|
|
|
k = 0.5000-0.2887 0.0000 ( 1380 PWs) bands (ev):
|
|
|
|
-17.9745 -17.9745 -11.4649 -11.4649 -4.3450 -4.3450 -3.4699 -3.4699
|
|
1.6253 1.6253 2.0301 2.0301 8.7918 8.7918 9.9174 9.9174
|
|
|
|
k =-0.5000-0.2887 0.0000 ( 1380 PWs) bands (ev):
|
|
|
|
-16.6922 -16.6922 -11.1554 -11.1554 -10.2594 -10.2594 -6.0970 -6.0970
|
|
6.4500 6.4500 6.9082 6.9082 9.8694 9.8694 10.0777 10.0777
|
|
|
|
k =-0.2500 0.4330 0.0000 ( 1374 PWs) bands (ev):
|
|
|
|
-18.0869 -18.0869 -10.4882 -10.4881 -6.0180 -6.0179 -4.4766 -4.4766
|
|
2.1704 2.1704 6.0073 6.0082 7.0092 7.0099 9.2859 9.2861
|
|
|
|
k = 0.2500-0.4330 0.0000 ( 1374 PWs) bands (ev):
|
|
|
|
-18.0869 -18.0869 -10.4882 -10.4881 -6.0180 -6.0179 -4.4766 -4.4766
|
|
2.1704 2.1704 6.0073 6.0082 7.0092 7.0099 9.2859 9.2860
|
|
|
|
k = 0.5000-0.0000 0.0000 ( 1374 PWs) bands (ev):
|
|
|
|
-17.4607 -17.4604 -11.0751 -11.0729 -7.9697 -7.9674 -5.4832 -5.4832
|
|
5.3142 5.3142 6.5104 6.5131 8.0369 8.0379 8.5602 8.5602
|
|
|
|
k =-0.5000 0.0000 0.0000 ( 1374 PWs) bands (ev):
|
|
|
|
-17.4607 -17.4604 -11.0751 -11.0729 -7.9697 -7.9674 -5.4832 -5.4832
|
|
5.3142 5.3142 6.5104 6.5131 8.0369 8.0379 8.5602 8.5602
|
|
|
|
k =-0.2500-0.4330 0.0000 ( 1374 PWs) bands (ev):
|
|
|
|
-17.4743 -17.4740 -11.0410 -11.0392 -8.0247 -8.0229 -5.4736 -5.4736
|
|
5.2351 5.2351 6.7079 6.7102 8.1190 8.1198 8.6156 8.6156
|
|
|
|
the Fermi energy is -0.8226 ev
|
|
|
|
! total energy = -38.07627606 Ry
|
|
total all-electron energy = -157.694594 Ry
|
|
estimated scf accuracy < 1.8E-15 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -38.07627606 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -102.56272679 Ry
|
|
hartree contribution = 53.68556719 Ry
|
|
xc contribution = -9.04860416 Ry
|
|
ewald contribution = 31.80422833 Ry
|
|
Hubbard energy = 0.07895941 Ry
|
|
one-center paw contrib. = -12.03370003 Ry
|
|
|
|
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
convergence has been achieved in 14 iterations
|
|
|
|
negative rho (up, down): 1.925E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.62105692 1.13027732 0.00000000
|
|
atom 2 type 2 force = 0.62105692 -1.13027732 0.00000000
|
|
|
|
Total force = 1.823863 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
|
|
negative rho (up, down): 1.925E-03 0.000E+00
|
|
total stress (Ry/bohr**3) (kbar) P= 308.60
|
|
0.00207644 -0.00171953 0.00000000 305.46 -252.95 0.00
|
|
-0.00171953 0.00434785 0.00000000 -252.95 639.59 0.00
|
|
0.00000000 0.00000000 -0.00013093 0.00 0.00 -19.26
|
|
|
|
|
|
Writing all to output data dir ./bn.save/ :
|
|
XML data file, charge density, pseudopotentials, collected wavefunctions
|
|
|
|
init_run : 0.49s CPU 0.53s WALL ( 1 calls)
|
|
electrons : 4.50s CPU 4.58s WALL ( 1 calls)
|
|
forces : 0.14s CPU 0.14s WALL ( 1 calls)
|
|
stress : 0.32s CPU 0.33s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.09s CPU 0.11s WALL ( 1 calls)
|
|
hinit0 : 0.32s CPU 0.32s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.96s CPU 2.01s WALL ( 14 calls)
|
|
sum_band : 1.31s CPU 1.32s WALL ( 14 calls)
|
|
v_of_rho : 0.20s CPU 0.21s WALL ( 15 calls)
|
|
newd : 0.31s CPU 0.31s WALL ( 15 calls)
|
|
PAW_pot : 0.40s CPU 0.40s WALL ( 15 calls)
|
|
mix_rho : 0.18s CPU 0.19s WALL ( 14 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 68 calls)
|
|
cegterg : 1.81s CPU 1.83s WALL ( 28 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.03s CPU 0.03s WALL ( 125 calls)
|
|
h_psi : 1.63s CPU 1.65s WALL ( 127 calls)
|
|
s_psi : 0.04s CPU 0.04s WALL ( 137 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 97 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.03s CPU 0.03s WALL ( 127 calls)
|
|
vloc_psi : 1.47s CPU 1.50s WALL ( 127 calls)
|
|
add_vuspsi : 0.04s CPU 0.04s WALL ( 127 calls)
|
|
vhpsi : 0.08s CPU 0.08s WALL ( 127 calls)
|
|
|
|
General routines
|
|
calbec : 0.04s CPU 0.04s WALL ( 175 calls)
|
|
fft : 0.21s CPU 0.21s WALL ( 315 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 116 calls)
|
|
fftw : 0.67s CPU 0.68s WALL ( 5800 calls)
|
|
interpolate : 0.07s CPU 0.07s WALL ( 60 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_nsg : 0.03s CPU 0.03s WALL ( 14 calls)
|
|
alloc_neigh : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
vhpsi : 0.08s CPU 0.08s WALL ( 127 calls)
|
|
force_hub : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
0.00s GPU ( 1 calls)
|
|
stres_hub : 0.20s CPU 0.21s WALL ( 1 calls)
|
|
0.00s GPU ( 1 calls)
|
|
|
|
PWSCF : 5.61s CPU 5.76s WALL
|
|
|
|
|
|
This run was terminated on: 23:24:10 12Jan2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|