mirror of https://gitlab.com/QEF/q-e.git
285 lines
10 KiB
Plaintext
285 lines
10 KiB
Plaintext
TACC: Starting up job 5751725
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TACC: Starting parallel tasks...
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Program PWSCF v.7.2 starts on 28Aug2023 at 17:12: 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 & OpenMP), running on 24 processor cores
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Number of MPI processes: 24
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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179293 MiB available memory on the printing compute node when the environment starts
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Reading input from 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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K-points division: npool = 24
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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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Message from routine divide_et_impera:
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suboptimal parallelization: some nodes have no k-points
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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 859 859 253 16889 16889 2685
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2620 a.u.
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unit-cell volume = 270.1693 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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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 = 60.0000 Ry
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charge density cutoff = 240.0000 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)= 10.262000 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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./Si_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 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) = 2
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l(6) = 2
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atomic species valence mass pseudopotential
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Si 4.00 28.08550 Si( 1.00)
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48 Sym. Ops., with inversion, found (24 have fractional translation)
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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 Si 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: 16889 G-vectors FFT dimensions: ( 36, 36, 36)
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Estimated max dynamical RAM per process > 13.29 MB
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Estimated total dynamical RAM > 224.05 MB
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Initial potential from superposition of free atoms
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starting charge 7.9988, 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 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 60.00 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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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 7.43E-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 = -16.87633895 Ry
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estimated scf accuracy < 0.06844347 Ry
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iteration # 2 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.56E-04, 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 = -16.87837521 Ry
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estimated scf accuracy < 0.00370421 Ry
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iteration # 3 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.63E-05, avg # of iterations = 2.2
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total cpu time spent up to now is 0.3 secs
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total energy = -16.87901909 Ry
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estimated scf accuracy < 0.00007351 Ry
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iteration # 4 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.19E-07, avg # of iterations = 4.2
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total cpu time spent up to now is 0.3 secs
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total energy = -16.87910147 Ry
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estimated scf accuracy < 0.00000072 Ry
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iteration # 5 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.01E-09, avg # of iterations = 6.8
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total cpu time spent up to now is 0.4 secs
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total energy = -16.87910378 Ry
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estimated scf accuracy < 0.00000008 Ry
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iteration # 6 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.51E-10, avg # of iterations = 2.8
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total cpu time spent up to now is 0.4 secs
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total energy = -16.87910379 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 7 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.89E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 0.4 secs
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total energy = -16.87910379 Ry
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estimated scf accuracy < 7.5E-10 Ry
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iteration # 8 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.41E-12, avg # of iterations = 4.5
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total cpu time spent up to now is 0.5 secs
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total energy = -16.87910379 Ry
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estimated scf accuracy < 3.4E-12 Ry
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iteration # 9 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 5.5
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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 ( 2109 PWs) bands (ev):
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-5.6468 6.3390 6.3390 6.3390
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k =-0.3333 0.3333-0.3333 ( 2114 PWs) bands (ev):
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-4.2677 0.9806 5.3260 5.3260
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k = 0.0000 0.6667 0.0000 ( 2108 PWs) bands (ev):
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-3.7400 1.3161 3.8959 3.8959
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k = 0.6667-0.0000 0.6667 ( 2121 PWs) bands (ev):
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-2.3756 -0.4491 1.8893 4.2045
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highest occupied level (ev): 6.3390
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! total energy = -16.87910379 Ry
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estimated scf accuracy < 4.8E-14 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.97576984 Ry
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hartree contribution = 1.15417375 Ry
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xc contribution = -6.21139220 Ry
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ewald contribution = -16.79765518 Ry
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convergence has been achieved in 9 iterations
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Writing all to output data dir ./si.save/
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init_run : 0.08s CPU 0.10s WALL ( 1 calls)
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electrons : 0.34s CPU 0.36s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.02s CPU 0.02s WALL ( 1 calls)
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hinit0 : 0.05s CPU 0.06s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.14s CPU 0.14s WALL ( 10 calls)
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sum_band : 0.05s CPU 0.05s WALL ( 10 calls)
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v_of_rho : 0.14s CPU 0.15s WALL ( 10 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 21 calls)
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init_us_2:cp : 0.01s CPU 0.01s WALL ( 21 calls)
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cegterg : 0.08s CPU 0.09s WALL ( 10 calls)
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Called by *egterg:
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cdiaghg : 0.00s CPU 0.00s WALL ( 47 calls)
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h_psi : 0.08s CPU 0.08s WALL ( 49 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 38 calls)
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Called by h_psi:
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 49 calls)
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vloc_psi : 0.07s CPU 0.07s WALL ( 49 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 49 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 49 calls)
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fft : 0.02s CPU 0.03s WALL ( 101 calls)
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ffts : 0.00s CPU 0.00s WALL ( 10 calls)
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fftw : 0.06s CPU 0.06s WALL ( 346 calls)
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Parallel routines
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PWSCF : 0.47s CPU 0.53s WALL
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This run was terminated on: 17:12: 4 28Aug2023
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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TACC: Shutdown complete. Exiting.
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