mirror of https://gitlab.com/QEF/q-e.git
292 lines
11 KiB
Plaintext
292 lines
11 KiB
Plaintext
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Program PWSCF v.7.2 starts on 23Oct2023 at 12:40:50
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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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22066 MiB available memory on the printing compute node when the environment starts
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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) = 4
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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 451 451 139 6423 6423 1067
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 9.1100 a.u.
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unit-cell volume = 189.0145 (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 = 40.0000 Ry
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charge density cutoff = 160.0000 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)= 9.110000 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 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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PseudoPot. # 2 for As read from file:
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../../pseudo/As.pz-bhs.UPF
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MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 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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B 3.00 10.81000 B ( 1.00)
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As 5.00 74.92200 As( 1.00)
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24 Sym. Ops. (no inversion) found (18 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
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2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
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number of k points= 4
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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: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
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Estimated max dynamical RAM per process > 5.40 MB
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Initial potential from superposition of free atoms
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starting charge 7.9995, renormalised to 8.0000
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Starting wfcs are 8 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= 40.00 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 0.2 secs
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total energy = -18.38601913 Ry
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estimated scf accuracy < 0.12946342 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.62E-03, avg # of iterations = 2.2
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total cpu time spent up to now is 0.2 secs
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total energy = -18.41459574 Ry
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estimated scf accuracy < 0.01022312 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.28E-04, avg # of iterations = 2.2
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total cpu time spent up to now is 0.3 secs
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total energy = -18.41538855 Ry
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estimated scf accuracy < 0.00122627 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.53E-05, avg # of iterations = 3.2
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total cpu time spent up to now is 0.3 secs
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total energy = -18.41664928 Ry
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estimated scf accuracy < 0.00081161 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.01E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -18.41582812 Ry
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estimated scf accuracy < 0.00184917 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.01E-05, avg # of iterations = 2.2
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total cpu time spent up to now is 0.4 secs
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total energy = -18.41603736 Ry
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estimated scf accuracy < 0.00007407 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.26E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 0.5 secs
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total energy = -18.41607149 Ry
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estimated scf accuracy < 0.00000108 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.35E-08, avg # of iterations = 6.2
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total cpu time spent up to now is 0.6 secs
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total energy = -18.41607475 Ry
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estimated scf accuracy < 0.00000006 Ry
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iteration # 9 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.26E-10, avg # of iterations = 5.8
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total cpu time spent up to now is 0.6 secs
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total energy = -18.41607460 Ry
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estimated scf accuracy < 0.00000071 Ry
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iteration # 10 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.26E-10, avg # of iterations = 3.5
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total cpu time spent up to now is 0.7 secs
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total energy = -18.41607460 Ry
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estimated scf accuracy < 0.00000011 Ry
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iteration # 11 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.26E-10, avg # of iterations = 4.0
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total cpu time spent up to now is 0.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
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-7.0116 8.0719 8.0719 8.0719
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k =-0.3333 0.3333-0.3333 ( 823 PWs) bands (ev):
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-5.3803 1.4557 6.6205 6.6205
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k = 0.0000 0.6667 0.0000 ( 805 PWs) bands (ev):
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-4.7908 2.2337 4.7267 4.7267
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k = 0.6667-0.0000 0.6667 ( 816 PWs) bands (ev):
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-3.4029 0.3978 2.1237 5.1231
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highest occupied level (ev): 8.0719
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! total energy = -18.41607463 Ry
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estimated scf accuracy < 2.0E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 5.39339721 Ry
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hartree contribution = 1.29830574 Ry
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xc contribution = -5.35548450 Ry
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ewald contribution = -19.75229308 Ry
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convergence has been achieved in 11 iterations
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Writing all to output data dir ./BAs.save/
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init_run : 0.09s CPU 0.10s WALL ( 1 calls)
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electrons : 0.59s CPU 0.60s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
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potinit : 0.00s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.04s CPU 0.05s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.47s CPU 0.48s WALL ( 11 calls)
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sum_band : 0.09s CPU 0.09s WALL ( 11 calls)
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v_of_rho : 0.02s CPU 0.02s WALL ( 12 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 92 calls)
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init_us_2:cp : 0.01s CPU 0.01s WALL ( 92 calls)
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cegterg : 0.46s CPU 0.47s WALL ( 44 calls)
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Called by *egterg:
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cdiaghg : 0.01s CPU 0.01s WALL ( 194 calls)
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h_psi : 0.46s CPU 0.47s WALL ( 198 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 150 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 198 calls)
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vloc_psi : 0.45s CPU 0.46s WALL ( 198 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 198 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 198 calls)
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fft : 0.01s CPU 0.02s WALL ( 35 calls)
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ffts : 0.00s CPU 0.00s WALL ( 11 calls)
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fftw : 0.45s CPU 0.45s WALL ( 1538 calls)
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Parallel routines
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PWSCF : 0.71s CPU 0.75s WALL
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This run was terminated on: 12:40:51 23Oct2023
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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