mirror of https://gitlab.com/QEF/q-e.git
461 lines
17 KiB
Plaintext
461 lines
17 KiB
Plaintext
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Program PWSCF v.7.0 starts on 10Jan2022 at 15:41:41
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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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13454 MiB available memory on the printing compute node when the environment starts
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Reading input from uspp-gamma-scf.in
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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 H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE0
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( 6 4 8 4 0 0 0)
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EXX-fraction = 0.25
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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gamma-point specific algorithms are used
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EXX: q-point mesh: 1 1 1
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EXX: grid of k+q points same as grid of k-points
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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 405 405 101 6187 6187 751
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Using Slab Decomposition
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bravais-lattice index = 1
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lattice parameter (alat) = 8.0000 a.u.
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unit-cell volume = 512.0000 (a.u.)^3
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number of atoms/cell = 10
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number of atomic types = 2
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number of electrons = 22.00
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number of Kohn-Sham states= 11
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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cutoff for Fock operator = 80.0000 Ry
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scf convergence threshold = 1.0E-06
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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= PBE0
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( 6 4 8 4 0 0 0)
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EXX-fraction = 0.25
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celldm(1)= 8.000000 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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for H read from file:
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/home/ivan/devel/q-e-exx/test-suite/..//pseudo/H.pbe-rrkjus.UPF
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MD5 check sum: 2d52a7f45632fd764c17cc6affed14c8
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Pseudo is Ultrasoft, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1061 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for C read from file:
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/home/ivan/devel/q-e-exx/test-suite/..//pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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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 627 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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H 1.00 1.00783 H ( 1.00)
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C 4.00 12.00000 C ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( -0.3396188 -0.3072775 0.2952175 )
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2 H tau( 2) = ( -0.3641150 0.3114112 0.1191170 )
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3 H tau( 3) = ( 0.2545363 -0.3380175 -0.1311087 )
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4 H tau( 4) = ( 0.3886387 -0.2037337 0.2366638 )
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5 H tau( 5) = ( 0.3060188 0.3298075 0.0415838 )
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6 H tau( 6) = ( 0.1176044 0.2002337 -0.3229712 )
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7 C tau( 7) = ( -0.1518812 -0.1636275 0.1645763 )
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8 C tau( 8) = ( -0.1701575 0.1457675 0.1031486 )
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9 C tau( 9) = ( 0.1935900 -0.1791975 0.0638284 )
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10 C tau( 10) = ( 0.1368550 0.1713513 -0.0621193 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 3094 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 7.24 MB
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EXX: ACE will be initialized later
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Initial potential from superposition of free atoms
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starting charge 21.4226, renormalised to 22.0000
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Starting wfcs are 22 randomized atomic 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= 20.00 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 0.2 secs
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total energy = -52.20484895 Ry
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estimated scf accuracy < 1.36632313 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.21E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -52.36192615 Ry
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estimated scf accuracy < 0.09792825 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.45E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -52.37956384 Ry
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estimated scf accuracy < 0.01099805 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.00E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -52.38168364 Ry
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estimated scf accuracy < 0.00019609 Ry
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iteration # 5 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.91E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 0.2 secs
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total energy = -52.38171319 Ry
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estimated scf accuracy < 0.00004234 Ry
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iteration # 6 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.92E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 0.3 secs
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total energy = -52.38172385 Ry
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estimated scf accuracy < 0.00001278 Ry
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iteration # 7 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.81E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 0.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
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-15.4527 -9.5254 -9.0704 -7.9073 -4.7148 -4.0593 -3.6291 -2.6584
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-1.5302 -1.2569 0.2961
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highest occupied level (ev): 0.2961
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! total energy = -52.38172547 Ry
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estimated scf accuracy < 0.00000070 Ry
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convergence has been achieved in 7 iterations
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Using ACE for calculation of exact exchange
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EXX grid: 3094 G-vectors FFT dimensions: ( 24, 24, 24)
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ACE projected onto 11 (nbndproj) and applied to 11 (nbnd) bands
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 0.8 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.81E-08, avg # of iterations = 7.0
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negative rho (up, down): 1.032E-06 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -52.53055784 Ry
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estimated scf accuracy < 0.00069793 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.17E-06, avg # of iterations = 4.0
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negative rho (up, down): 5.995E-07 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -52.41271882 Ry
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estimated scf accuracy < 0.00267867 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.17E-06, avg # of iterations = 2.0
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negative rho (up, down): 2.086E-07 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -52.41250197 Ry
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estimated scf accuracy < 0.00092436 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.17E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 0.8 secs
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total energy = -52.41239324 Ry
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estimated scf accuracy < 0.00025098 Ry
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iteration # 5 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.14E-06, 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 = -52.41244640 Ry
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estimated scf accuracy < 0.00000343 Ry
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iteration # 6 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.56E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
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-18.3715 -11.8950 -11.3747 -9.8379 -6.5468 -5.7676 -5.2684 -4.2917
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-3.0590 -2.7537 -1.0089
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highest occupied level (ev): -1.0089
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! total energy = -52.41244693 Ry
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estimated scf accuracy < 0.00000008 Ry
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convergence has been achieved in 6 iterations
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Using ACE for calculation of exact exchange
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ACE projected onto 11 (nbndproj) and applied to 11 (nbnd) bands
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total energy = -52.41277105 Ry
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Harris-Foulkes estimate = -52.41277110 Ry
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est. exchange err (dexx) = 0.00032412 Ry
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- averaged Fock potential = 8.42452644 Ry
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+ Fock energy (ACE) = -4.21322123 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 1.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.56E-08, avg # of iterations = 5.0
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total cpu time spent up to now is 1.3 secs
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total energy = -52.41281159 Ry
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estimated scf accuracy < 0.00000685 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.11E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 1.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
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-18.3804 -11.9024 -11.3814 -9.8409 -6.5513 -5.7701 -5.2744 -4.2969
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-3.0648 -2.7601 -1.0130
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highest occupied level (ev): -1.0130
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! total energy = -52.41281239 Ry
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estimated scf accuracy < 0.00000080 Ry
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convergence has been achieved in 2 iterations
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Using ACE for calculation of exact exchange
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ACE projected onto 11 (nbndproj) and applied to 11 (nbnd) bands
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total energy = -52.41281980 Ry
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Harris-Foulkes estimate = -52.41282038 Ry
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est. exchange err (dexx) = 0.00000741 Ry
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- averaged Fock potential = 8.42706864 Ry
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+ Fock energy (ACE) = -4.21385482 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 1.8 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.11E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 1.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
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-18.3740 -11.8991 -11.3784 -9.8382 -6.5502 -5.7673 -5.2699 -4.2947
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-3.0615 -2.7570 -1.0091
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highest occupied level (ev): -1.0091
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! total energy = -52.41282124 Ry
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estimated scf accuracy < 0.00000095 Ry
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convergence has been achieved in 1 iterations
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Using ACE for calculation of exact exchange
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ACE projected onto 11 (nbndproj) and applied to 11 (nbnd) bands
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!! total energy = -52.41282182 Ry
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Harris-Foulkes estimate = -52.41282260 Ry
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est. exchange err (dexx) = 0.00000057 Ry
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- averaged Fock potential = 8.42764760 Ry
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+ Fock energy (ACE) = -4.21379335 Ry
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EXX self-consistency reached
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Writing all to output data dir ./pwscf.save/
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init_run : 0.12s CPU 0.12s WALL ( 1 calls)
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electrons : 0.25s CPU 0.26s WALL ( 4 calls)
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Called by init_run:
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aceinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.10s CPU 0.10s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.06s CPU 0.06s WALL ( 16 calls)
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sum_band : 0.04s CPU 0.05s WALL ( 16 calls)
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v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls)
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newd : 0.04s CPU 0.04s WALL ( 17 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 16 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 81 calls)
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init_us_2:cp : 0.01s CPU 0.01s WALL ( 81 calls)
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regterg : 0.05s CPU 0.05s WALL ( 16 calls)
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Called by *egterg:
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rdiaghg : 0.01s CPU 0.01s WALL ( 58 calls)
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h_psi : 0.04s CPU 0.04s WALL ( 62 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 62 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 45 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 62 calls)
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vloc_psi : 0.03s CPU 0.03s WALL ( 62 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 62 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 137 calls)
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fft : 0.01s CPU 0.01s WALL ( 155 calls)
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ffts : 0.00s CPU 0.00s WALL ( 16 calls)
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fftw : 0.02s CPU 0.03s WALL ( 750 calls)
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fftc : 0.03s CPU 0.03s WALL ( 528 calls)
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fftcw : 0.00s CPU 0.01s WALL ( 92 calls)
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Parallel routines
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EXX routines
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exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
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exxinit : 0.00s CPU 0.01s WALL ( 4 calls)
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vexx : 1.80s CPU 1.83s WALL ( 4 calls)
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matcalc : 0.00s CPU 0.00s WALL ( 55 calls)
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aceupdate : 0.00s CPU 0.00s WALL ( 4 calls)
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vexxace : 0.00s CPU 0.00s WALL ( 44 calls)
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aceinit : 1.80s CPU 1.83s WALL ( 4 calls)
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EXX+US routines
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becxx : 0.00s CPU 0.00s WALL ( 4 calls)
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addusxx : 0.84s CPU 0.85s WALL ( 484 calls)
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newdxx : 0.82s CPU 0.83s WALL ( 484 calls)
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qvan_init : 0.00s CPU 0.01s WALL ( 4 calls)
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nlxx_pot : 0.00s CPU 0.01s WALL ( 44 calls)
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PWSCF : 2.23s CPU 2.29s WALL
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This run was terminated on: 15:41:44 10Jan2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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