mirror of https://gitlab.com/QEF/q-e.git
248 lines
9.6 KiB
Plaintext
248 lines
9.6 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 4Feb2021 at 15:36:28
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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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Serial version
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Reading input from vdw-d2.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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-------------------------------------------------
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Parameters for Dispersion (Grimme-D2) Correction:
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-------------------------------------------------
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atom VdW radius C_6
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C 2.744 60.710
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gamma-point specific algorithms are 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 301 109 31 10915 2349 287
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Using Slab Decomposition
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6600 a.u.
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unit-cell volume = 227.8567 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 16.00
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number of Kohn-Sham states= 12
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 200.0000 Ry
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scf convergence threshold = 1.0E-06
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mixing beta = 0.5000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PBE PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000
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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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 2.600000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.384615 )
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PseudoPot. # 1 for C read from file:
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/users/fdossant/codes/gitlab_q-e/test-suite/..//pseudo/C.pbe-van_bm.UPF
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MD5 check sum: 221bd0865b555dfe45f643e49cead3b6
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Pseudo is Ultrasoft, 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 721 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 8 coefficients, rinner = 0.800 0.800 0.800
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atomic species valence mass pseudopotential
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C 4.00 12.00000 C ( 1.00)
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24 Sym. Ops., with inversion, found (12 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) = ( -0.5000000 0.8660254 1.9500000 )
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2 C tau( 2) = ( 0.5000005 0.2886748 1.9500000 )
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3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 )
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4 C tau( 4) = ( -0.0000005 0.5773506 0.6500000 )
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number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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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: 5458 G-vectors FFT dimensions: ( 24, 24, 60)
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Smooth grid: 1175 G-vectors FFT dimensions: ( 15, 15, 36)
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Estimated max dynamical RAM per process > 9.49 MB
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Initial potential from superposition of free atoms
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starting charge 15.99984, renormalised to 16.00000
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Starting wfcs are 16 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= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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total cpu time spent up to now is 0.7 secs
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total energy = -44.19851383 Ry
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estimated scf accuracy < 0.66145270 Ry
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iteration # 2 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 4.13E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 0.7 secs
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total energy = -44.18818118 Ry
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estimated scf accuracy < 0.09950645 Ry
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iteration # 3 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 6.22E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.7 secs
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total energy = -44.19764028 Ry
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estimated scf accuracy < 0.00289743 Ry
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iteration # 4 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.81E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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total energy = -44.19780269 Ry
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estimated scf accuracy < 0.00013382 Ry
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iteration # 5 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 8.36E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev):
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-11.7003 -11.2371 -0.8836 1.6723 5.7116 5.7116 5.8668 5.8668
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12.1732 16.7961 16.7962 16.8299
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the Fermi energy is 8.9347 ev
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! total energy = -44.19783207 Ry
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estimated scf accuracy < 0.00000084 Ry
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smearing contrib. (-TS) = 0.00000000 Ry
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internal energy E=F+TS = -44.19783207 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = -6.74528244 Ry
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hartree contribution = 12.73870735 Ry
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xc contribution = -14.27883228 Ry
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ewald contribution = -35.87244982 Ry
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Dispersion Correction = -0.03997490 Ry
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convergence has been achieved in 5 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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atom 3 type 1 force = -0.00000000 0.00000000 -0.00000000
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atom 4 type 1 force = -0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000429
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -383.14
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-0.00277946 0.00000000 -0.00000000 -408.87 0.00 -0.00
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0.00000000 -0.00277946 -0.00000000 0.00 -408.87 -0.00
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-0.00000000 -0.00000000 -0.00225459 -0.00 -0.00 -331.66
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Writing output data file ./pwscf.save/
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init_run : 0.15s CPU 0.16s WALL ( 1 calls)
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electrons : 0.60s CPU 0.63s WALL ( 1 calls)
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forces : 0.42s CPU 0.44s WALL ( 1 calls)
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stress : 0.70s CPU 0.71s 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 : 0.03s CPU 0.03s WALL ( 1 calls)
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hinit0 : 0.11s CPU 0.12s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.01s CPU 0.02s WALL ( 5 calls)
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sum_band : 0.01s CPU 0.02s WALL ( 5 calls)
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v_of_rho : 0.12s CPU 0.13s WALL ( 6 calls)
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newd : 0.01s CPU 0.02s WALL ( 6 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
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regterg : 0.01s CPU 0.02s WALL ( 5 calls)
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Called by *egterg:
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rdiaghg : 0.00s CPU 0.00s WALL ( 15 calls)
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h_psi : 0.01s CPU 0.01s WALL ( 16 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 16 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 10 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 16 calls)
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vloc_psi : 0.01s CPU 0.01s WALL ( 16 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 16 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 26 calls)
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fft : 0.02s CPU 0.03s WALL ( 71 calls)
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ffts : 0.00s CPU 0.00s WALL ( 11 calls)
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fftw : 0.01s CPU 0.01s WALL ( 190 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 6 calls)
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PWSCF : 1.91s CPU 1.97s WALL
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This run was terminated on: 15:36:30 4Feb2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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