mirror of https://gitlab.com/QEF/q-e.git
304 lines
12 KiB
Plaintext
304 lines
12 KiB
Plaintext
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Program PWSCF v.7.2 starts on 31Oct2023 at 16:41:55
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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 1 processors
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MPI processes distributed on 1 nodes
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184399 MiB available memory on the printing compute node when the environment starts
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Reading input from nscf_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) = 4
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Atomic positions and unit cell read from directory:
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./MgB2.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 379 379 151 6657 6657 1631
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Using Slab Decomposition
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bravais-lattice index = 4
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lattice parameter (alat) = 5.8260 a.u.
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unit-cell volume = 195.5871 (a.u.)^3
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number of atoms/cell = 3
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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= 8
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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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)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069
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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 1.142069 )
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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 0.875604 )
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PseudoPot. # 1 for Mg read from file:
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../../pseudo/Mg.pz-n-vbc.UPF
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MD5 check sum: adf9ca49345680d0fd32b5bc0752f25b
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Pseudo is Norm-conserving + core correction, Zval = 2.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 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 B read from file:
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../../pseudo/B.pz-vbc.UPF
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MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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Mg 2.00 24.30500 Mg( 1.00)
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B 3.00 10.81100 B ( 1.00)
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24 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 )
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3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 )
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number of k points= 27 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) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0740741
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k( 3) = ( 0.0000000 0.0000000 0.5837357), wk = 0.0740741
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k( 4) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0740741
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k( 5) = ( 0.0000000 0.3849002 0.2918678), wk = 0.0740741
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k( 6) = ( 0.0000000 0.3849002 0.5837357), wk = 0.0740741
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k( 7) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0740741
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k( 8) = ( 0.0000000 0.7698004 0.2918678), wk = 0.0740741
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k( 9) = ( 0.0000000 0.7698004 0.5837357), wk = 0.0740741
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k( 10) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0740741
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k( 11) = ( 0.3333333 0.1924501 0.2918678), wk = 0.0740741
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k( 12) = ( 0.3333333 0.1924501 0.5837357), wk = 0.0740741
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k( 13) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0740741
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k( 14) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0740741
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k( 15) = ( 0.3333333 0.5773503 0.5837357), wk = 0.0740741
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k( 16) = ( 0.3333333 0.9622504 0.0000000), wk = 0.0740741
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k( 17) = ( 0.3333333 0.9622504 0.2918678), wk = 0.0740741
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k( 18) = ( 0.3333333 0.9622504 0.5837357), wk = 0.0740741
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k( 19) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0740741
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k( 20) = ( 0.6666667 0.3849002 0.2918678), wk = 0.0740741
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k( 21) = ( 0.6666667 0.3849002 0.5837357), wk = 0.0740741
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k( 22) = ( 0.6666667 0.7698004 0.0000000), wk = 0.0740741
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k( 23) = ( 0.6666667 0.7698004 0.2918678), wk = 0.0740741
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k( 24) = ( 0.6666667 0.7698004 0.5837357), wk = 0.0740741
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k( 25) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0740741
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k( 26) = ( 0.6666667 1.1547005 0.2918678), wk = 0.0740741
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k( 27) = ( 0.6666667 1.1547005 0.5837357), wk = 0.0740741
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Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
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Estimated max dynamical RAM per process > 3.41 MB
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The potential is recalculated from file :
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./MgB2.save/charge-density
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Starting wfcs are 12 randomized atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-11, avg # of iterations = 24.7
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total cpu time spent up to now is 0.8 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev):
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-4.8622 4.5222 7.9191 7.9191 9.1774 13.7912 13.7912 15.6719
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k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev):
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-4.0087 0.9521 8.1782 8.1782 14.1536 14.1536 14.9458 15.5160
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k = 0.0000 0.0000 0.5837 ( 842 PWs) bands (ev):
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-4.0087 0.9521 8.1782 8.1782 14.1536 14.1536 14.9458 15.5160
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k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev):
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-2.9652 2.4586 5.7844 6.4011 10.8021 12.5241 12.7481 16.1060
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k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.0000 0.3849 0.5837 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.0000 0.7698 0.0000 ( 838 PWs) bands (ev):
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-2.9652 2.4586 5.7844 6.4011 10.8021 12.5241 12.7481 16.1060
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k = 0.0000 0.7698 0.2919 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.0000 0.7698 0.5837 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.3333 0.1925 0.0000 ( 838 PWs) bands (ev):
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-2.9652 2.4586 5.7844 6.4011 10.8021 12.5241 12.7481 16.1060
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k = 0.3333 0.1925 0.2919 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.3333 0.1925 0.5837 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev):
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0.3110 0.3110 1.6239 9.4091 9.4091 13.6712 13.6712 16.1305
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k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev):
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0.9735 0.9735 2.0973 6.2420 6.2420 11.5948 18.2935 18.2935
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k = 0.3333 0.5774 0.5837 ( 843 PWs) bands (ev):
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0.9735 0.9735 2.0973 6.2420 6.2420 11.5948 18.2935 18.2935
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k = 0.3333 0.9623 0.0000 ( 838 PWs) bands (ev):
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-2.9652 2.4586 5.7844 6.4011 10.8021 12.5241 12.7481 16.1060
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k = 0.3333 0.9623 0.2919 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.3333 0.9623 0.5837 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.6667 0.3849 0.0000 ( 838 PWs) bands (ev):
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-2.9652 2.4586 5.7844 6.4011 10.8021 12.5241 12.7481 16.1060
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k = 0.6667 0.3849 0.2919 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.6667 0.3849 0.5837 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.6667 0.7698 0.0000 ( 838 PWs) bands (ev):
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-2.9652 2.4586 5.7844 6.4011 10.8021 12.5241 12.7481 16.1060
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k = 0.6667 0.7698 0.2919 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.6667 0.7698 0.5837 ( 835 PWs) bands (ev):
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-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
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k = 0.6667 1.1547 0.0000 ( 840 PWs) bands (ev):
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0.3110 0.3110 1.6239 9.4091 9.4091 13.6712 13.6712 16.1305
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k = 0.6667 1.1547 0.2919 ( 843 PWs) bands (ev):
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0.9735 0.9735 2.0973 6.2420 6.2420 11.5948 18.2935 18.2935
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k = 0.6667 1.1547 0.5837 ( 843 PWs) bands (ev):
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0.9735 0.9735 2.0973 6.2420 6.2420 11.5948 18.2935 18.2935
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the Fermi energy is 8.1753 ev
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(compare with: 8.1755 eV, computed in scf)
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Writing all to output data dir ./MgB2.save/
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init_run : 0.01s CPU 0.02s WALL ( 1 calls)
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electrons : 0.70s CPU 0.73s 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 : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.70s CPU 0.73s 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 : 0.00s CPU 0.00s WALL ( 27 calls)
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init_us_2:cp : 0.00s CPU 0.00s WALL ( 27 calls)
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cegterg : 0.64s CPU 0.65s WALL ( 45 calls)
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Called by *egterg:
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cdiaghg : 0.11s CPU 0.11s WALL ( 693 calls)
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h_psi : 0.45s CPU 0.47s WALL ( 738 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 666 calls)
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Called by h_psi:
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 738 calls)
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vloc_psi : 0.43s CPU 0.44s WALL ( 738 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 738 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 738 calls)
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fft : 0.00s CPU 0.00s WALL ( 4 calls)
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fftw : 0.32s CPU 0.33s WALL ( 6942 calls)
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davcio : 0.00s CPU 0.00s WALL ( 54 calls)
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Parallel routines
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PWSCF : 0.73s CPU 0.83s WALL
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This run was terminated on: 16:41:55 31Oct2023
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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