mirror of https://gitlab.com/QEF/q-e.git
164 lines
5.9 KiB
Plaintext
164 lines
5.9 KiB
Plaintext
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Program PWSCF v.6.3 starts on 29Aug2018 at 11:16:59
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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), 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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Atomic positions and unit cell read from directory:
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./si.save/
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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 151 151 61 1139 1139 331
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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= 10
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kinetic-energy cutoff = 10.0000 Ry
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charge density cutoff = 40.0000 Ry
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Exchange-correlation = PBE ( 1 4 3 4 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= 216
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 1139 G-vectors FFT dimensions: ( 16, 16, 16)
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Estimated max dynamical RAM per process > 1.41 MB
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The potential is recalculated from file :
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./si.save/charge-density
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Starting wfcs are 8 randomized atomic wfcs + 2 random wfcs
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Band Structure Calculation
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CG style diagonalization
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ethr = 1.25E-15, avg # of iterations = 35.1
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total cpu time spent up to now is 6.7 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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highest occupied, lowest unoccupied level (ev): 6.2555 7.1119
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Writing output data file si.save/
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init_run : 0.03s CPU 0.03s WALL ( 1 calls)
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electrons : 11.22s CPU 6.51s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.03s WALL ( 1 calls)
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Called by electrons:
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c_bands : 11.22s CPU 6.51s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.01s WALL ( 216 calls)
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ccgdiagg : 10.41s CPU 6.04s WALL ( 632 calls)
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wfcrot : 0.76s CPU 0.44s WALL ( 632 calls)
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Called by sum_band:
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Called by *cgdiagg:
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h_psi : 8.97s CPU 5.14s WALL ( 70431 calls)
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cdiaghg : 0.16s CPU 0.10s WALL ( 632 calls)
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Called by h_psi:
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h_psi:pot : 8.82s CPU 5.05s WALL ( 70431 calls)
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h_psi:calbec : 0.93s CPU 0.65s WALL ( 70431 calls)
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vloc_psi : 6.13s CPU 3.43s WALL ( 70431 calls)
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add_vuspsi : 1.47s CPU 0.83s WALL ( 70431 calls)
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hs_1psi : 8.82s CPU 5.06s WALL ( 69799 calls)
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s_1psi : 0.83s CPU 0.55s WALL ( 69799 calls)
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General routines
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calbec : 1.32s CPU 0.96s WALL ( 140230 calls)
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fft : 0.00s CPU 0.00s WALL ( 11 calls)
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fftw : 5.16s CPU 2.89s WALL ( 152238 calls)
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davcio : 0.01s CPU 0.01s WALL ( 432 calls)
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Parallel routines
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PWSCF : 11.49s CPU 6.73s WALL
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This run was terminated on: 11:17: 6 29Aug2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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