mirror of https://gitlab.com/QEF/q-e.git
314 lines
12 KiB
Plaintext
314 lines
12 KiB
Plaintext
TACC: Starting up job 694579
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TACC: Starting parallel tasks...
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Program PWSCF v.6.5 starts on 25Mar2020 at 1:14:42
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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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Fft bands division: nmany = 1
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Reading input from scf.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 Si.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
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file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P 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 283 283 91 3119 3119 609
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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 = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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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 PW PBX PBC
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( 1 4 3 4 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.pbe-nl-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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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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PseudoPot. # 2 for C read from file:
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../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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Using radial grid of 1073 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 28.08550 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= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
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k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
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k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
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k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
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k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
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Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 5.25 MB
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Check: negative core charge= -0.000277
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Initial potential from superposition of free atoms
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starting charge 7.99940, renormalised to 8.00000
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Starting wfcs are 8 randomized atomic wfcs
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Checking if some PAW data can be deallocated...
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total cpu time spent up to now is 0.8 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 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 0.9 secs
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total energy = -65.03530007 Ry
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estimated scf accuracy < 0.43066351 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.38E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.0 secs
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total energy = -65.15421176 Ry
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estimated scf accuracy < 0.15978018 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.00E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.1 secs
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total energy = -65.18535124 Ry
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estimated scf accuracy < 0.00100520 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.26E-05, avg # of iterations = 3.2
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total cpu time spent up to now is 1.1 secs
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total energy = -65.18579753 Ry
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estimated scf accuracy < 0.00020081 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.51E-06, avg # of iterations = 2.1
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total cpu time spent up to now is 1.2 secs
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total energy = -65.18585071 Ry
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estimated scf accuracy < 0.00003730 Ry
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.66E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 1.3 secs
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total energy = -65.18585972 Ry
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estimated scf accuracy < 0.00000037 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.63E-09, avg # of iterations = 2.4
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total cpu time spent up to now is 1.4 secs
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total energy = -65.18585991 Ry
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estimated scf accuracy < 7.0E-09 Ry
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iteration # 8 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.72E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 1.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
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-5.9131 9.5521 9.5521 9.5521
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k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
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-4.7169 5.2199 8.9384 8.9384
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k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
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-2.3426 0.9586 8.4811 8.4811
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k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
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-4.3146 6.1762 7.5982 7.5982
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k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
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-1.9592 2.4376 5.5548 7.2157
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k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
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-2.8866 3.5607 5.1692 8.3481
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k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
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-0.8872 1.7005 6.3292 6.3292
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k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
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-0.6548 2.4700 4.5239 4.8147
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highest occupied level (ev): 9.5521
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! total energy = -65.18585991 Ry
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total all-electron energy = -656.295822 Ry
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estimated scf accuracy < 6.7E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 6.10963577 Ry
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hartree contribution = 2.35410810 Ry
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xc contribution = -9.75172093 Ry
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ewald contribution = -20.92722324 Ry
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one-center paw contrib. = -42.97065961 Ry
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convergence has been achieved in 8 iterations
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Writing output data file ./sic.save/
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init_run : 0.19s CPU 0.25s WALL ( 1 calls)
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electrons : 0.59s CPU 0.61s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.04s WALL ( 1 calls)
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potinit : 0.05s CPU 0.06s WALL ( 1 calls)
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hinit0 : 0.12s CPU 0.14s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.12s CPU 0.12s WALL ( 8 calls)
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sum_band : 0.04s CPU 0.04s WALL ( 8 calls)
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v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls)
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newd : 0.01s CPU 0.02s WALL ( 9 calls)
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PAW_pot : 0.44s CPU 0.45s WALL ( 9 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 136 calls)
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cegterg : 0.10s CPU 0.10s WALL ( 64 calls)
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Called by sum_band:
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sum_band:wei : 0.00s CPU 0.00s WALL ( 8 calls)
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sum_band:loo : 0.02s CPU 0.02s WALL ( 8 calls)
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sum_band:buf : 0.00s CPU 0.00s WALL ( 64 calls)
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sum_band:ini : 0.00s CPU 0.01s WALL ( 64 calls)
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sum_band:cal : 0.00s CPU 0.00s WALL ( 64 calls)
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sum_band:bec : 0.00s CPU 0.00s WALL ( 64 calls)
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addusdens : 0.02s CPU 0.02s WALL ( 8 calls)
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Called by *egterg:
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cdiaghg : 0.01s CPU 0.03s WALL ( 206 calls)
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h_psi : 0.08s CPU 0.09s WALL ( 214 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 214 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 142 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.01s WALL ( 214 calls)
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vloc_psi : 0.07s CPU 0.08s WALL ( 214 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 214 calls)
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General routines
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calbec : 0.00s CPU 0.01s WALL ( 278 calls)
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fft : 0.01s CPU 0.02s WALL ( 99 calls)
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ffts : 0.00s CPU 0.00s WALL ( 8 calls)
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fftw : 0.06s CPU 0.07s WALL ( 1946 calls)
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Parallel routines
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PWSCF : 1.33s CPU 1.47s WALL
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This run was terminated on: 1:14:44 25Mar2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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TACC: Shutdown complete. Exiting.
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