mirror of https://gitlab.com/QEF/q-e.git
278 lines
10 KiB
Plaintext
278 lines
10 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 6Feb2021 at 4:45:29
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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), running on 4 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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Reading input from scf_epw.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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file C.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 559 559 163 8801 8801 1459
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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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 = 60.0000 Ry
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charge density cutoff = 240.0000 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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celldm(1)= 8.237000 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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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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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 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for C read from file:
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../../pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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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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Si 4.00 28.08550 Si( 1.00)
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C 4.00 12.01078 C ( 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 Si 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= 4 Methfessel-Paxton 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 = 0.0740741
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926
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k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444
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k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889
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Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
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Estimated max dynamical RAM per process > 6.74 MB
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Estimated total dynamical RAM > 26.98 MB
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Initial potential from superposition of free atoms
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starting charge 7.99947, renormalised to 8.00000
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Starting wfcs are 13 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= 60.00 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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total cpu time spent up to now is 0.1 secs
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total energy = -19.20621460 Ry
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estimated scf accuracy < 0.46817504 Ry
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iteration # 2 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.85E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -19.33152050 Ry
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estimated scf accuracy < 0.16186908 Ry
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iteration # 3 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.02E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -19.36303541 Ry
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estimated scf accuracy < 0.00095674 Ry
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iteration # 4 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.20E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -19.36318529 Ry
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estimated scf accuracy < 0.00003287 Ry
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iteration # 5 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.11E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -19.36319317 Ry
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estimated scf accuracy < 0.00000040 Ry
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iteration # 6 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.96E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -19.36319326 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 7 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.49E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev):
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-5.9722 9.4063 9.4063 9.4063
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k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev):
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-3.8791 3.1948 8.5390 8.5390
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k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev):
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-3.1639 4.3869 6.7390 6.7390
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k = 0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev):
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-1.2164 2.3102 3.6634 7.1810
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the Fermi energy is 10.8262 ev
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! total energy = -19.36319326 Ry
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estimated scf accuracy < 6.7E-11 Ry
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smearing contrib. (-TS) = 0.00000000 Ry
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internal energy E=F+TS = -19.36319326 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 = 5.25042926 Ry
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hartree contribution = 2.39228143 Ry
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xc contribution = -6.07868077 Ry
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ewald contribution = -20.92722319 Ry
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convergence has been achieved in 7 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 2 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -17.43
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-0.00011852 0.00000000 0.00000000 -17.43 0.00 0.00
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0.00000000 -0.00011852 -0.00000000 0.00 -17.43 -0.00
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0.00000000 -0.00000000 -0.00011852 0.00 -0.00 -17.43
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Writing output data file ./sic.save/
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init_run : 0.05s CPU 0.06s WALL ( 1 calls)
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electrons : 0.05s CPU 0.06s WALL ( 1 calls)
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forces : 0.00s CPU 0.00s WALL ( 1 calls)
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stress : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.02s CPU 0.03s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.03s CPU 0.03s WALL ( 7 calls)
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sum_band : 0.01s CPU 0.01s WALL ( 7 calls)
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v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 15 calls)
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cegterg : 0.03s CPU 0.03s WALL ( 7 calls)
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Called by *egterg:
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cdiaghg : 0.00s CPU 0.00s WALL ( 21 calls)
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h_psi : 0.03s CPU 0.03s WALL ( 22 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 14 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 22 calls)
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vloc_psi : 0.03s CPU 0.03s WALL ( 22 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 22 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 27 calls)
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fft : 0.01s CPU 0.01s WALL ( 28 calls)
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ffts : 0.00s CPU 0.00s WALL ( 7 calls)
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fftw : 0.03s CPU 0.03s WALL ( 220 calls)
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Parallel routines
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PWSCF : 0.13s CPU 0.16s WALL
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This run was terminated on: 4:45:29 6Feb2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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