mirror of https://gitlab.com/QEF/q-e.git
162 lines
6.1 KiB
Plaintext
162 lines
6.1 KiB
Plaintext
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Program PWSCF v.5.2.0 (svn rev. 11605) starts on 15Jul2015 at 12:38:24
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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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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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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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./diam.save/
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file C_3.98148.UPF: wavefunction(s) 3d renormalized
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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 367 367 127 4645 4645 965
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6425 a.u.
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unit-cell volume = 73.2698 (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 = 7.96
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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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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 6.642450 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 C read from file:
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../pp/C_3.98148.UPF
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MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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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 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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C 3.98 12.01078 C ( 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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 216 Methfessel-Paxton smearing, width (Ry)= 0.0200
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
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NL pseudopotentials 0.07 Mb ( 589, 8)
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Each V/rho on FFT grid 0.21 Mb ( 13824)
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Each G-vector array 0.04 Mb ( 4645)
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G-vector shells 0.00 Mb ( 92)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.14 Mb ( 589, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
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The potential is recalculated from file :
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./diam.save/charge-density.dat
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Starting wfc are 18 randomized atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.26E-12, avg # of iterations = 10.8
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total cpu time spent up to now is 12.6 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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the Fermi energy is 12.9037 ev
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Writing output data file diam.save
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init_run : 0.07s CPU 0.07s WALL ( 1 calls)
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electrons : 11.38s CPU 12.07s 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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Called by electrons:
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c_bands : 11.38s CPU 12.07s 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 : 0.03s CPU 0.02s WALL ( 216 calls)
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cegterg : 8.15s CPU 8.62s WALL ( 216 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 10.31s CPU 10.94s WALL ( 2761 calls)
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g_psi : 0.13s CPU 0.12s WALL ( 2329 calls)
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cdiaghg : 0.21s CPU 0.21s WALL ( 2545 calls)
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Called by h_psi:
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add_vuspsi : 0.09s CPU 0.10s WALL ( 2761 calls)
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General routines
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calbec : 0.10s CPU 0.10s WALL ( 2761 calls)
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fft : 0.00s CPU 0.00s WALL ( 3 calls)
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fftw : 9.49s CPU 10.12s WALL ( 27280 calls)
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davcio : 0.00s CPU 0.01s WALL ( 216 calls)
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Parallel routines
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fft_scatter : 0.36s CPU 0.51s WALL ( 27283 calls)
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PWSCF : 12.14s CPU 12.98s WALL
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This run was terminated on: 12:38:37 15Jul2015
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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