mirror of https://gitlab.com/QEF/q-e.git
286 lines
10 KiB
Plaintext
286 lines
10 KiB
Plaintext
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Program PWSCF v.6.7MaX starts on 10Dec2020 at 14:45:46
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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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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 4 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading input from uspp-ppcg-k.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) = 3
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 70 70 21 784 784 133
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Max 71 71 22 787 787 136
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Sum 283 283 85 3143 3143 537
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (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 = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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scf convergence threshold = 1.0E-15
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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)= 10.200000 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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/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/Si.pbe-nl-rrkjus_psl.1.0.0.UPF
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MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
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Pseudo is Ultrasoft + core correction, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1141 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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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= 2
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
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k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
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Dense grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 1.38 MB
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Estimated total dynamical RAM > 5.54 MB
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Check: negative core charge= -0.000009
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Initial potential from superposition of free atoms
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starting charge 7.99888, 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 0.1 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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PPCG style diagonalization
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ethr = 1.00E-02, avg # of iterations = 4.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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PPCG style diagonalization
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ethr = 7.86E-04, avg # of iterations = 1.5
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total cpu time spent up to now is 0.1 secs
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total energy = -20.41923840 Ry
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estimated scf accuracy < 0.06320409 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 7.90E-04, avg # of iterations = 4.0
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total cpu time spent up to now is 0.1 secs
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total energy = -20.42198888 Ry
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estimated scf accuracy < 0.00238404 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 2.98E-05, avg # of iterations = 5.0
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total cpu time spent up to now is 0.1 secs
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total energy = -20.42210537 Ry
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estimated scf accuracy < 0.00004348 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 5.43E-07, avg # of iterations = 4.5
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total cpu time spent up to now is 0.2 secs
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total energy = -20.42210861 Ry
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estimated scf accuracy < 0.00000047 Ry
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iteration # 5 ecut= 20.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 5.84E-09, avg # of iterations = 5.0
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total cpu time spent up to now is 0.2 secs
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total energy = -20.42210871 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 6 ecut= 20.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 2.53E-10, avg # of iterations = 5.5
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total cpu time spent up to now is 0.2 secs
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total energy = -20.42210871 Ry
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estimated scf accuracy < 3.7E-11 Ry
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iteration # 7 ecut= 20.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 4.61E-13, avg # of iterations = 6.0
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total cpu time spent up to now is 0.2 secs
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total energy = -20.42210871 Ry
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estimated scf accuracy < 6.1E-12 Ry
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iteration # 8 ecut= 20.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.00E-13, avg # of iterations = 5.0
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total cpu time spent up to now is 0.2 secs
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total energy = -20.42210871 Ry
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estimated scf accuracy < 8.1E-15 Ry
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iteration # 9 ecut= 20.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.00E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 395 PWs) bands (ev):
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-4.8502 2.4682 5.6677 5.6677
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k = 0.2500 0.2500 0.7500 ( 404 PWs) bands (ev):
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-2.8959 -0.0058 2.8310 4.1840
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highest occupied level (ev): 5.6677
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! total energy = -20.42210871 Ry
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estimated scf accuracy < 5.9E-16 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 5.26039202 Ry
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hartree contribution = 1.10382687 Ry
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xc contribution = -9.88656902 Ry
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ewald contribution = -16.89975859 Ry
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convergence has been achieved in 9 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
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atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Writing output data file ./pwscf.save/
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init_run : 0.03s CPU 0.04s WALL ( 1 calls)
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electrons : 0.10s CPU 0.11s WALL ( 1 calls)
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forces : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.06s CPU 0.07s WALL ( 10 calls)
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sum_band : 0.02s CPU 0.02s WALL ( 10 calls)
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v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls)
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newd : 0.01s CPU 0.01s WALL ( 10 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 44 calls)
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ppcg_k : 0.05s CPU 0.06s WALL ( 20 calls)
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wfcrot : 0.01s CPU 0.02s WALL ( 18 calls)
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Called by ppcg_*:
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h_psi : 0.05s CPU 0.05s WALL ( 88 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 88 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 88 calls)
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vloc_psi : 0.04s CPU 0.05s WALL ( 88 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 88 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 116 calls)
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fft : 0.01s CPU 0.01s WALL ( 122 calls)
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ffts : 0.00s CPU 0.00s WALL ( 10 calls)
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fftw : 0.05s CPU 0.05s WALL ( 792 calls)
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Parallel routines
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fft_scatt_xy : 0.01s CPU 0.01s WALL ( 924 calls)
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fft_scatt_yz : 0.02s CPU 0.02s WALL ( 924 calls)
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PWSCF : 0.21s CPU 0.24s WALL
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This run was terminated on: 14:45:46 10Dec2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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