mirror of https://gitlab.com/QEF/q-e.git
580 lines
20 KiB
Plaintext
580 lines
20 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 29Apr2021 at 9: 2:42
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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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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) = 3
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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 253 253 85 2733 2733 531
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 6.8327 a.u.
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unit-cell volume = 79.7469 (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 = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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scf convergence threshold = 1.0E-13
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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= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 6.832682 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 B read from file:
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../../pseudo/B-PBE.upf
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MD5 check sum: 8d3529416d991d290d09c9d3752026a1
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Pseudo is Norm-conserving + core correction, Zval = 3.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1534 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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PseudoPot. # 2 for N read from file:
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../../pseudo/N-PBE.upf
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MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
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Pseudo is Norm-conserving + core correction, Zval = 5.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1058 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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atomic species valence mass pseudopotential
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B 3.00 10.81100 B ( 1.00)
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N 5.00 14.00670 N ( 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 B tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 N tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 3
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 1.0000000
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k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000
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Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 2.60 MB
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Check: negative core charge= -0.000052
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Initial potential from superposition of free atoms
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starting charge 7.99974, renormalised to 8.00000
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Starting wfcs are 8 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= 40.00 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 = -26.45035741 Ry
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estimated scf accuracy < 0.27022046 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.38E-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 = -26.52107443 Ry
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estimated scf accuracy < 0.04885587 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.11E-04, avg # of iterations = 1.7
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total cpu time spent up to now is 0.2 secs
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total energy = -26.52214326 Ry
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estimated scf accuracy < 0.00487555 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.09E-05, avg # of iterations = 3.3
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total cpu time spent up to now is 0.2 secs
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total energy = -26.52573030 Ry
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estimated scf accuracy < 0.00667314 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.09E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -26.52429160 Ry
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estimated scf accuracy < 0.00249804 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.12E-05, avg # of iterations = 2.7
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total cpu time spent up to now is 0.2 secs
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total energy = -26.52544035 Ry
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estimated scf accuracy < 0.00068901 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.61E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -26.52524259 Ry
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estimated scf accuracy < 0.00032180 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.02E-06, avg # of iterations = 2.3
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total cpu time spent up to now is 0.2 secs
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total energy = -26.52536489 Ry
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estimated scf accuracy < 0.00006314 Ry
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iteration # 9 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.89E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -26.52536752 Ry
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estimated scf accuracy < 0.00001145 Ry
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iteration # 10 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.43E-07, 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 = -26.52536613 Ry
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estimated scf accuracy < 0.00000632 Ry
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iteration # 11 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.90E-08, avg # of iterations = 2.7
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total cpu time spent up to now is 0.2 secs
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total energy = -26.52536753 Ry
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estimated scf accuracy < 0.00000015 Ry
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iteration # 12 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.88E-09, avg # of iterations = 5.3
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total cpu time spent up to now is 0.2 secs
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total energy = -26.52536810 Ry
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estimated scf accuracy < 0.00000083 Ry
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iteration # 13 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.88E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -26.52536770 Ry
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estimated scf accuracy < 0.00000104 Ry
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iteration # 14 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.88E-09, 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 = -26.52536775 Ry
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estimated scf accuracy < 0.00000015 Ry
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iteration # 15 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.88E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 0.00000007 Ry
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iteration # 16 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.23E-10, avg # of iterations = 1.7
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total cpu time spent up to now is 0.3 secs
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total energy = -26.52536775 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 17 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.36E-10, avg # of iterations = 1.3
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total cpu time spent up to now is 0.3 secs
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total energy = -26.52536775 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 18 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.33E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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total energy = -26.52536773 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 19 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.33E-10, 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 = -26.52536775 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 20 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.33E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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total energy = -26.52536779 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 21 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.06E-10, avg # of iterations = 3.3
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total cpu time spent up to now is 0.3 secs
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total energy = -26.52536772 Ry
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estimated scf accuracy < 0.00000018 Ry
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iteration # 22 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.06E-10, avg # of iterations = 4.0
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total cpu time spent up to now is 0.3 secs
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total energy = -26.52536775 Ry
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estimated scf accuracy < 3.7E-09 Ry
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iteration # 23 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.68E-11, avg # of iterations = 1.7
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total cpu time spent up to now is 0.3 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 4.2E-09 Ry
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iteration # 24 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.68E-11, 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 = -26.52536774 Ry
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estimated scf accuracy < 7.2E-11 Ry
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iteration # 25 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.97E-13, avg # of iterations = 3.7
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total cpu time spent up to now is 0.3 secs
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total energy = -26.52536775 Ry
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estimated scf accuracy < 4.4E-10 Ry
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iteration # 26 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.97E-13, avg # of iterations = 9.7
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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536773 Ry
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estimated scf accuracy < 0.00000006 Ry
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iteration # 27 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.97E-13, avg # of iterations = 9.0
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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 3.1E-10 Ry
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iteration # 28 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.97E-13, avg # of iterations = 3.7
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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536775 Ry
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estimated scf accuracy < 1.2E-09 Ry
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iteration # 29 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.97E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 1.1E-09 Ry
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iteration # 30 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.97E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 5.4E-10 Ry
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iteration # 31 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.97E-13, avg # of iterations = 3.3
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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 1.7E-11 Ry
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iteration # 32 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.15E-13, avg # of iterations = 4.0
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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 4.2E-11 Ry
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iteration # 33 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.15E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 1.6E-11 Ry
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iteration # 34 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.98E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 1.0E-11 Ry
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iteration # 35 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.26E-13, avg # of iterations = 2.7
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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 1.3E-12 Ry
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iteration # 36 ecut= 40.00 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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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 3.0E-13 Ry
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iteration # 37 ecut= 40.00 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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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 3.0E-12 Ry
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iteration # 38 ecut= 40.00 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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total cpu time spent up to now is 0.4 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 2.6E-12 Ry
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iteration # 39 ecut= 40.00 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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total cpu time spent up to now is 0.5 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 2.2E-12 Ry
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iteration # 40 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.3
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total cpu time spent up to now is 0.5 secs
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total energy = -26.52536774 Ry
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estimated scf accuracy < 1.4E-13 Ry
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iteration # 41 ecut= 40.00 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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total cpu time spent up to now is 0.5 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
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-8.7727 11.8177 11.8177 11.8177
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k = 0.5000-0.5000 0.5000 ( 344 PWs) bands (ev):
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-4.4798 0.7493 9.7532 9.7532
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k = 0.0000-1.0000 0.0000 ( 342 PWs) bands (ev):
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-3.0785 2.5509 6.6853 6.6853
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highest occupied level (ev): 11.8177
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! total energy = -26.52536774 Ry
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estimated scf accuracy < 4.5E-14 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.84956004 Ry
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hartree contribution = 3.75561433 Ry
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|
xc contribution = -8.79485382 Ry
|
|
ewald contribution = -26.33568830 Ry
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|
|
|
convergence has been achieved in 41 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -361.84
|
|
-0.00245973 0.00000000 0.00000000 -361.84 0.00 0.00
|
|
0.00000000 -0.00245973 -0.00000000 0.00 -361.84 -0.00
|
|
0.00000000 -0.00000000 -0.00245973 0.00 -0.00 -361.84
|
|
|
|
|
|
Writing output data file ./bn.save/
|
|
|
|
init_run : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
electrons : 0.30s CPU 0.31s WALL ( 1 calls)
|
|
forces : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
stress : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
hinit0 : 0.07s CPU 0.07s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.14s CPU 0.15s WALL ( 41 calls)
|
|
sum_band : 0.03s CPU 0.03s WALL ( 41 calls)
|
|
v_of_rho : 0.12s CPU 0.13s WALL ( 42 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 41 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 255 calls)
|
|
cegterg : 0.12s CPU 0.13s WALL ( 123 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.01s CPU 0.01s WALL ( 421 calls)
|
|
h_psi : 0.09s CPU 0.10s WALL ( 424 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 298 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 424 calls)
|
|
vloc_psi : 0.07s CPU 0.07s WALL ( 424 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 424 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 439 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 444 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 41 calls)
|
|
fftw : 0.06s CPU 0.07s WALL ( 3570 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.47s CPU 0.50s WALL
|
|
|
|
|
|
This run was terminated on: 9: 2:43 29Apr2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|