mirror of https://gitlab.com/QEF/q-e.git
363 lines
13 KiB
Plaintext
363 lines
13 KiB
Plaintext
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Program PWSCF v.7.3.1 starts on 25Sep2024 at 23:35:31
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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 1 processors
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MPI processes distributed on 1 nodes
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45648 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 C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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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 151 151 55 1243 1243 259
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 7.8780 a.u.
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unit-cell volume = 122.2329 (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= 4
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 72.0000 Ry
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scf convergence threshold = 1.0E-14
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mixing beta = 0.7000
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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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celldm(1)= 7.878000 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 Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for C read from file:
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../../pseudo/C.pz-rrkjus.UPF
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MD5 check sum: b6daa4d29350031528385b7e2af80775
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1425 points, 4 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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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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C 4.00 12.01070 C ( 1.00)
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24 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 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926
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k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444
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k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889
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Dense grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 2.09 MB
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Initial potential from superposition of free atoms
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starting charge 7.9995, renormalised to 8.0000
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Starting wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 18.00 Ry beta= 0.70
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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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total cpu time spent up to now is 0.3 secs
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total energy = -19.10594281 Ry
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estimated scf accuracy < 0.45658904 Ry
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iteration # 2 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.71E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.3 secs
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total energy = -19.23552612 Ry
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estimated scf accuracy < 0.08232804 Ry
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iteration # 3 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.03E-03, avg # of iterations = 2.0
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negative rho (up, down): 2.052E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -19.24630618 Ry
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estimated scf accuracy < 0.00135019 Ry
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iteration # 4 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.69E-05, avg # of iterations = 2.2
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negative rho (up, down): 2.414E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -19.24660657 Ry
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estimated scf accuracy < 0.00042216 Ry
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iteration # 5 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.28E-06, avg # of iterations = 2.0
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negative rho (up, down): 2.498E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -19.24672312 Ry
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estimated scf accuracy < 0.00011567 Ry
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iteration # 6 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.45E-06, avg # of iterations = 2.0
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negative rho (up, down): 2.477E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -19.24673843 Ry
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estimated scf accuracy < 0.00000096 Ry
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iteration # 7 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.20E-08, avg # of iterations = 2.8
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negative rho (up, down): 2.474E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -19.24673909 Ry
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estimated scf accuracy < 0.00000025 Ry
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iteration # 8 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.18E-09, avg # of iterations = 1.0
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negative rho (up, down): 2.472E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -19.24673909 Ry
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estimated scf accuracy < 0.00000005 Ry
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iteration # 9 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.65E-10, avg # of iterations = 2.0
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negative rho (up, down): 2.471E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -19.24673910 Ry
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estimated scf accuracy < 9.1E-09 Ry
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iteration # 10 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.14E-10, avg # of iterations = 2.0
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negative rho (up, down): 2.471E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -19.24673910 Ry
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estimated scf accuracy < 3.1E-10 Ry
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iteration # 11 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.86E-12, avg # of iterations = 2.5
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negative rho (up, down): 2.471E-05 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -19.24673910 Ry
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estimated scf accuracy < 1.2E-10 Ry
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iteration # 12 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.44E-12, avg # of iterations = 2.0
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negative rho (up, down): 2.471E-05 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -19.24673910 Ry
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estimated scf accuracy < 7.7E-13 Ry
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iteration # 13 ecut= 18.00 Ry beta= 0.70
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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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negative rho (up, down): 2.471E-05 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -19.24673910 Ry
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estimated scf accuracy < 3.7E-12 Ry
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iteration # 14 ecut= 18.00 Ry beta= 0.70
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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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negative rho (up, down): 2.471E-05 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -19.24673910 Ry
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estimated scf accuracy < 7.7E-13 Ry
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iteration # 15 ecut= 18.00 Ry beta= 0.70
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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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negative rho (up, down): 2.471E-05 0.000E+00
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total cpu time spent up to now is 0.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
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-5.3585 11.2611 11.2611 11.2611
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k =-0.3333 0.3333-0.3333 ( 153 PWs) bands (ev):
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-3.0281 4.5805 10.4461 10.4461
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k = 0.0000 0.6667 0.0000 ( 153 PWs) bands (ev):
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-2.2464 6.1106 8.4245 8.4245
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k = 0.6667-0.0000 0.6667 ( 164 PWs) bands (ev):
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-0.0143 3.7483 4.8535 8.8808
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highest occupied level (ev): 11.2611
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! total energy = -19.24673910 Ry
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estimated scf accuracy < 2.7E-15 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 6.66326815 Ry
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hartree contribution = 2.23563621 Ry
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xc contribution = -6.26476793 Ry
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ewald contribution = -21.88087554 Ry
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convergence has been achieved in 15 iterations
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Writing all to output data dir ./SiC.save/ :
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XML data file, charge density, pseudopotentials, collected wavefunctions
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init_run : 0.19s CPU 0.20s WALL ( 1 calls)
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electrons : 0.09s CPU 0.11s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
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potinit : 0.02s CPU 0.02s WALL ( 1 calls)
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hinit0 : 0.16s CPU 0.16s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.05s CPU 0.06s WALL ( 15 calls)
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sum_band : 0.03s CPU 0.03s WALL ( 15 calls)
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v_of_rho : 0.00s CPU 0.01s WALL ( 16 calls)
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newd : 0.01s CPU 0.01s WALL ( 16 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 15 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.01s WALL ( 124 calls)
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cegterg : 0.04s CPU 0.05s WALL ( 60 calls)
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Called by *egterg:
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cdiaghg : 0.01s CPU 0.01s WALL ( 178 calls)
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h_psi : 0.05s CPU 0.05s WALL ( 182 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 182 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 118 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 182 calls)
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vloc_psi : 0.04s CPU 0.05s WALL ( 182 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 182 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 242 calls)
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fft : 0.03s CPU 0.03s WALL ( 63 calls)
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ffts : 0.00s CPU 0.00s WALL ( 15 calls)
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fftw : 0.04s CPU 0.04s WALL ( 1678 calls)
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Parallel routines
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PWSCF : 0.36s CPU 0.40s WALL
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This run was terminated on: 23:35:31 25Sep2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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