mirror of https://gitlab.com/QEF/q-e.git
322 lines
12 KiB
Plaintext
322 lines
12 KiB
Plaintext
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Program PWSCF v.7.3.1 starts on 9Apr2024 at 12:20:54
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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 1 processor cores
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Number of MPI processes: 1
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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498225 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 H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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gamma-point specific algorithms are used
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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 7153 7153 1789 455863 455863 57051
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Using Slab Decomposition
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Title:
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TDDFPT CH4 Test
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bravais-lattice index = 1
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lattice parameter (alat) = 30.0000 a.u.
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unit-cell volume = 27000.0000 (a.u.)^3
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number of atoms/cell = 5
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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 = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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scf convergence threshold = 1.0E-10
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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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GPU acceleration is ACTIVE. 4 visible GPUs per MPI rank
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celldm(1)= 30.000000 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 C read from file:
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/leonardo_scratch/large/userexternal/obaseggi/q-e-develop/test-suite/..//pseudo/C.pz-vbc.UPF
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MD5 check sum: f697e42eaa1e52b77fcf7925dd36a1dd
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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 269 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for H read from file:
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/leonardo_scratch/large/userexternal/obaseggi/q-e-develop/test-suite/..//pseudo/H.pz-vbc.UPF
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MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5
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Pseudo is Norm-conserving, 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 131 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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C 4.00 1.00000 C ( 1.00)
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H 1.00 1.00000 H ( 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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0404914 0.0404914 0.0404914 )
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3 H tau( 3) = ( -0.0404914 -0.0404914 0.0404914 )
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4 H tau( 4) = ( 0.0404914 -0.0404914 -0.0404914 )
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5 H tau( 5) = ( -0.0404914 0.0404914 -0.0404914 )
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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: 227932 G-vectors FFT dimensions: ( 96, 96, 96)
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Estimated max dynamical RAM per process > 171.63 MB
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Initial potential from superposition of free atoms
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starting charge 7.9999, renormalised to 8.0000
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negative rho (up, down): 3.930E-02 0.000E+00
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Starting wfcs are 8 atomic wfcs
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total cpu time spent up to now is 2.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 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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negative rho (up, down): 1.155E-02 0.000E+00
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total cpu time spent up to now is 3.0 secs
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total energy = -15.62232665 Ry
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estimated scf accuracy < 0.54297404 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.79E-03, avg # of iterations = 2.0
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negative rho (up, down): 5.851E-03 0.000E+00
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total cpu time spent up to now is 3.1 secs
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total energy = -15.75507270 Ry
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estimated scf accuracy < 0.14504194 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.81E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.048E-04 0.000E+00
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total cpu time spent up to now is 3.1 secs
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total energy = -15.77626998 Ry
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estimated scf accuracy < 0.00335641 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.20E-05, avg # of iterations = 2.0
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negative rho (up, down): 2.416E-04 0.000E+00
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total cpu time spent up to now is 3.2 secs
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total energy = -15.77710967 Ry
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estimated scf accuracy < 0.00109836 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.37E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 3.2 secs
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total energy = -15.77709283 Ry
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estimated scf accuracy < 0.00010345 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.29E-06, avg # of iterations = 3.0
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negative rho (up, down): 5.090E-07 0.000E+00
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total cpu time spent up to now is 3.3 secs
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total energy = -15.77706460 Ry
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estimated scf accuracy < 0.00048653 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.29E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 3.4 secs
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total energy = -15.77714541 Ry
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estimated scf accuracy < 0.00000083 Ry
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iteration # 8 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.04E-08, avg # of iterations = 4.0
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negative rho (up, down): 1.150E-08 0.000E+00
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total cpu time spent up to now is 3.4 secs
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total energy = -15.77714644 Ry
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estimated scf accuracy < 0.00000464 Ry
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iteration # 9 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.04E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 3.5 secs
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total energy = -15.77714679 Ry
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estimated scf accuracy < 0.00000021 Ry
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iteration # 10 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.63E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 3.6 secs
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total energy = -15.77714689 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 11 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.52E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 3.6 secs
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total energy = -15.77714686 Ry
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estimated scf accuracy < 0.00000007 Ry
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iteration # 12 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.52E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 3.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 28526 PWs) bands (ev):
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-16.9089 -9.3077 -9.3077 -9.3077
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highest occupied level (ev): -9.3077
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! total energy = -15.77714687 Ry
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estimated scf accuracy < 5.8E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -46.10026319 Ry
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hartree contribution = 23.71658874 Ry
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xc contribution = -6.06422088 Ry
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ewald contribution = 12.67074846 Ry
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convergence has been achieved in 12 iterations
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Writing all to output data dir ./out/CH4.save/ :
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XML data file, charge density, pseudopotentials, collected wavefunctions
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init_run : 0.64s CPU 2.86s WALL ( 1 calls)
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electrons : 0.64s CPU 0.73s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.54s CPU 2.67s WALL ( 1 calls)
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potinit : 0.02s CPU 0.03s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.07s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.09s CPU 0.09s WALL ( 12 calls)
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sum_band : 0.07s CPU 0.08s WALL ( 12 calls)
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v_of_rho : 0.13s CPU 0.14s WALL ( 13 calls)
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mix_rho : 0.27s CPU 0.32s WALL ( 12 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 25 calls)
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regterg : 0.07s CPU 0.07s WALL ( 12 calls)
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Called by *egterg:
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rdiaghg : 0.06s CPU 0.75s WALL ( 38 calls)
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0.75s GPU ( 38 calls)
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h_psi : 0.54s CPU 1.97s WALL ( 39 calls)
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1.97s GPU ( 39 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 26 calls)
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0.00s GPU ( 26 calls)
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Called by h_psi:
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h_psi:calbec : 0.49s CPU 1.93s WALL ( 39 calls)
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1.93s GPU ( 39 calls)
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vloc_psi : 0.03s CPU 0.03s WALL ( 39 calls)
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0.03s GPU ( 39 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 39 calls)
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0.00s GPU ( 39 calls)
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General routines
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calbec : 0.49s CPU 1.92s WALL ( 39 calls)
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fft : 0.01s CPU 0.04s WALL ( 38 calls)
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0.04s GPU ( 38 calls)
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ffts : 0.00s CPU 0.00s WALL ( 12 calls)
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0.00s GPU ( 12 calls)
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fftw : 0.00s CPU 0.02s WALL ( 102 calls)
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0.02s GPU ( 102 calls)
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Parallel routines
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PWSCF : 1.31s CPU 3.70s WALL
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This run was terminated on: 12:20:58 9Apr2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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