mirror of https://gitlab.com/QEF/q-e.git
547 lines
21 KiB
Plaintext
547 lines
21 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16: 8
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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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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 uspp-hyb-k.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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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EXX: setup a grid of 80 q-points centered on each k-point
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(k+q)-points:
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0.1250000 0.1250000 0.1250000 1 1
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-0.3750000 0.6250000 -0.3750000 10 11
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-0.3750000 -0.3750000 -0.3750000 9 -1
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0.1250000 -0.8750000 0.1250000 4 -11
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-0.3750000 -0.3750000 0.6250000 10 2
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-0.8750000 0.1250000 0.1250000 4 -8
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0.1250000 0.1250000 -0.8750000 4 -2
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0.6250000 -0.3750000 -0.3750000 10 8
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0.1250000 0.1250000 0.3750000 2 1
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-0.3750000 0.6250000 -0.1250000 6 11
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-0.3750000 -0.3750000 -0.1250000 5 -9
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0.1250000 -0.8750000 0.3750000 7 -23
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0.6250000 0.6250000 -0.1250000 8 -10
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-0.8750000 0.1250000 0.3750000 7 -8
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0.1250000 0.1250000 -0.6250000 3 -2
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0.6250000 -0.3750000 -0.1250000 6 19
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0.1250000 0.1250000 0.6250000 3 1
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-0.3750000 0.6250000 0.1250000 6 -12
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-0.3750000 -0.3750000 0.1250000 5 10
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-0.8750000 0.1250000 -0.3750000 7 7
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0.6250000 0.6250000 0.1250000 8 9
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0.1250000 -0.8750000 -0.3750000 7 21
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0.1250000 0.1250000 -0.3750000 2 -2
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0.6250000 -0.3750000 0.1250000 6 -17
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0.1250000 0.1250000 0.8750000 4 1
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-0.3750000 0.6250000 0.3750000 10 -12
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-0.3750000 -0.3750000 0.3750000 9 2
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-0.8750000 0.1250000 -0.1250000 4 7
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-0.3750000 -0.3750000 -0.6250000 10 -1
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0.1250000 -0.8750000 -0.1250000 4 12
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0.1250000 0.1250000 -0.1250000 1 -2
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0.6250000 -0.3750000 0.3750000 10 -7
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0.1250000 0.3750000 0.3750000 5 1
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-0.3750000 0.8750000 -0.1250000 7 11
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-0.3750000 -0.1250000 -0.1250000 2 -5
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0.1250000 -0.6250000 0.3750000 6 -23
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-0.3750000 -0.1250000 0.8750000 7 13
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0.1250000 -0.6250000 -0.6250000 8 4
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0.1250000 0.3750000 -0.6250000 6 -2
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0.6250000 -0.1250000 -0.1250000 3 8
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0.1250000 0.3750000 0.6250000 6 1
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-0.3750000 0.8750000 0.1250000 7 -12
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-0.3750000 -0.1250000 0.1250000 2 6
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0.1250000 -0.6250000 0.6250000 8 -3
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-0.3750000 -0.1250000 -0.8750000 7 -14
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0.1250000 -0.6250000 -0.3750000 6 21
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0.1250000 0.3750000 -0.3750000 5 -2
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0.6250000 -0.1250000 0.1250000 3 -7
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0.1250000 0.3750000 0.8750000 7 1
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0.6250000 -0.1250000 -0.6250000 8 8
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-0.3750000 -0.1250000 0.3750000 5 6
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-0.8750000 0.3750000 -0.1250000 7 17
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-0.3750000 -0.1250000 -0.6250000 6 -14
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0.1250000 -0.6250000 -0.1250000 3 12
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0.1250000 0.3750000 -0.1250000 2 -10
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0.6250000 -0.1250000 0.3750000 6 -7
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0.1250000 0.6250000 0.6250000 8 1
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-0.3750000 -0.8750000 0.1250000 7 10
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-0.3750000 0.1250000 0.1250000 2 -8
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0.1250000 -0.3750000 0.6250000 6 -3
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-0.3750000 0.1250000 -0.8750000 7 16
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0.1250000 -0.3750000 -0.3750000 5 4
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0.1250000 0.6250000 -0.3750000 6 -24
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0.6250000 0.1250000 0.1250000 3 5
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0.3750000 0.3750000 0.3750000 9 1
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-0.1250000 0.8750000 -0.1250000 4 11
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-0.1250000 -0.1250000 -0.1250000 1 -1
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0.3750000 -0.6250000 0.3750000 10 -11
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-0.1250000 -0.1250000 0.8750000 4 2
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-0.6250000 0.3750000 0.3750000 10 -8
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0.3750000 0.3750000 -0.6250000 10 -2
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0.8750000 -0.1250000 -0.1250000 4 8
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0.3750000 0.3750000 0.6250000 10 1
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-0.1250000 0.8750000 0.1250000 4 -12
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-0.1250000 -0.1250000 0.1250000 1 2
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-0.6250000 0.3750000 -0.3750000 10 7
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-0.1250000 -0.1250000 -0.8750000 4 -1
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0.3750000 -0.6250000 -0.3750000 10 12
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0.3750000 0.3750000 -0.3750000 9 -2
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0.8750000 -0.1250000 0.1250000 4 -7
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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 139 97 37 1067 645 169
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bravais-lattice index = 2
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lattice parameter (alat) = 6.3306 a.u.
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unit-cell volume = 63.4265 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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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 = 18.0000 Ry
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charge density cutoff = 100.0000 Ry
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cutoff for Fock operator = 72.0000 Ry
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convergence threshold = 1.0E-06
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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 = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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celldm(1)= 6.330583 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 C read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: 00fb224312de0c5b6853bd333518df6f
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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 627 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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C 4.00 28.08600 C ( 1.00)
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24 Sym. Ops. (no inversion) found
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(note: 24 additional sym.ops. were found but ignored
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their fractional translations are incommensurate with FFT grid)
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.0000000 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= 10
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
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k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
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k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
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k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
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k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
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k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
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k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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Dense grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
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Smooth grid: 645 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 104.10 MB
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Initial potential from superposition of free atoms
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starting charge 7.99989, renormalised to 8.00000
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.2 secs
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per-process dynamical memory: 1.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.9
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total cpu time spent up to now is 0.2 secs
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total energy = -22.65380432 Ry
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Harris-Foulkes estimate = -22.73059882 Ry
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estimated scf accuracy < 0.16598667 Ry
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iteration # 2 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.07E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -22.66395432 Ry
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Harris-Foulkes estimate = -22.66474888 Ry
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estimated scf accuracy < 0.00350882 Ry
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iteration # 3 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.39E-05, 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 = -22.66428717 Ry
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Harris-Foulkes estimate = -22.66427468 Ry
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estimated scf accuracy < 0.00004226 Ry
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iteration # 4 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.28E-07, avg # of iterations = 1.6
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total cpu time spent up to now is 0.3 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 71 PWs) bands (ev):
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-6.6646 14.3639 16.5505 16.5505 24.3906 24.3906 25.0254 34.8695
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k = 0.1250 0.1250 0.3750 ( 79 PWs) bands (ev):
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-5.3668 11.2132 13.6922 14.8394 23.6058 27.9507 28.0928 32.0232
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k = 0.1250 0.1250 0.6250 ( 81 PWs) bands (ev):
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-2.8166 8.6152 11.0434 11.2408 22.8103 27.2391 32.0845 32.4534
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k = 0.1250 0.1250 0.8750 ( 84 PWs) bands (ev):
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0.8577 5.2805 8.2891 9.9681 22.4502 24.7507 35.4905 36.0838
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k = 0.1250 0.3750 0.3750 ( 79 PWs) bands (ev):
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-4.0835 8.1620 11.9553 15.0098 26.2984 26.9705 28.5230 33.8499
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k = 0.1250 0.3750 0.6250 ( 83 PWs) bands (ev):
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-1.5855 5.8177 9.8023 12.2039 25.8993 27.9798 31.9643 32.4965
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k = 0.1250 0.3750 0.8750 ( 83 PWs) bands (ev):
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1.8488 4.4973 7.1656 9.4504 25.3285 29.1374 32.0990 34.9058
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k = 0.1250 0.6250 0.6250 ( 84 PWs) bands (ev):
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0.6749 3.7107 8.0740 12.1287 24.5362 30.5866 33.1451 34.2388
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k = 0.3750 0.3750 0.3750 ( 74 PWs) bands (ev):
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-2.8202 4.8239 14.2467 14.2467 26.4615 26.4615 28.1765 34.5248
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k = 0.3750 0.3750 0.6250 ( 81 PWs) bands (ev):
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-0.4638 2.5065 12.2807 12.9657 25.4623 28.1217 29.8926 34.2980
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highest occupied, lowest unoccupied level (ev): 16.5505 22.4502
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! total energy = -22.66429002 Ry
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Harris-Foulkes estimate = -22.66428968 Ry
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estimated scf accuracy < 0.00000039 Ry
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convergence has been achieved in 4 iterations
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ACE energy -3.39008450
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 3.2 secs
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per-process dynamical memory: 38.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.28E-07, avg # of iterations = 3.4
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total cpu time spent up to now is 3.3 secs
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total energy = -22.73530289 Ry
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Harris-Foulkes estimate = -22.73532901 Ry
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estimated scf accuracy < 0.00005480 Ry
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iteration # 2 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.85E-07, avg # of iterations = 3.2
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total cpu time spent up to now is 3.3 secs
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total energy = -22.68574004 Ry
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Harris-Foulkes estimate = -22.68581370 Ry
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estimated scf accuracy < 0.00032507 Ry
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iteration # 3 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.85E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 3.3 secs
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total energy = -22.68563726 Ry
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Harris-Foulkes estimate = -22.68574204 Ry
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estimated scf accuracy < 0.00018632 Ry
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iteration # 4 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.85E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 3.4 secs
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total energy = -22.68564708 Ry
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Harris-Foulkes estimate = -22.68565024 Ry
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estimated scf accuracy < 0.00000558 Ry
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iteration # 5 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.98E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 3.4 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 71 PWs) bands (ev):
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-9.8985 12.8314 15.0664 15.0664 25.8176 25.8176 26.5429 36.8273
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k = 0.1250 0.1250 0.3750 ( 79 PWs) bands (ev):
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-8.5414 9.5645 12.0794 13.3731 24.9736 29.5271 29.7095 33.5539
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k = 0.1250 0.1250 0.6250 ( 81 PWs) bands (ev):
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-5.8431 6.8134 9.4479 9.5324 24.0761 28.5329 33.8328 34.2738
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k = 0.1250 0.1250 0.8750 ( 84 PWs) bands (ev):
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-1.7925 3.1597 6.4714 8.2044 23.6254 26.0020 37.4940 38.1681
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k = 0.1250 0.3750 0.3750 ( 79 PWs) bands (ev):
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-7.1869 6.3856 10.3035 13.5215 27.7548 28.4772 30.0912 35.6233
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k = 0.1250 0.3750 0.6250 ( 83 PWs) bands (ev):
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-4.4610 3.8172 8.0261 10.6208 27.2832 29.4360 33.6284 34.2517
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k = 0.1250 0.3750 0.8750 ( 83 PWs) bands (ev):
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-0.6999 2.2499 5.3230 7.6867 26.6321 30.5545 33.8364 36.8494
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k = 0.1250 0.6250 0.6250 ( 84 PWs) bands (ev):
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-1.9805 1.5499 6.2179 10.4777 25.8382 32.2553 34.8705 36.0544
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k = 0.3750 0.3750 0.3750 ( 74 PWs) bands (ev):
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-5.8423 2.8850 12.6966 12.6966 27.9208 27.9208 29.6955 36.2705
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k = 0.3750 0.3750 0.6250 ( 81 PWs) bands (ev):
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-3.2121 0.2844 10.6593 11.3256 26.8465 29.6670 31.4663 36.0480
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highest occupied, lowest unoccupied level (ev): 15.0664 23.6254
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! total energy = -22.68564752 Ry
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Harris-Foulkes estimate = -22.68564753 Ry
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estimated scf accuracy < 0.00000002 Ry
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convergence has been achieved in 5 iterations
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ACE energy -3.39184747
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total energy = -22.68575046 Ry
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Harris-Foulkes estimate = -22.68575047 Ry
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est. exchange err (dexx) = 0.00010294 Ry
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- averaged Fock potential = 3.39086304 Ry
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+ Fock energy = -1.69592373 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 6.3 secs
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per-process dynamical memory: 38.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 18.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.98E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 6.3 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 71 PWs) bands (ev):
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-9.8998 12.8291 15.0554 15.0554 25.8243 25.8243 26.5547 36.8326
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k = 0.1250 0.1250 0.3750 ( 79 PWs) bands (ev):
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-8.5433 9.5660 12.0725 13.3718 24.9827 29.5310 29.7164 33.5536
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k = 0.1250 0.1250 0.6250 ( 81 PWs) bands (ev):
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-5.8478 6.8152 9.4509 9.5280 24.0844 28.5336 33.8338 34.2784
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k = 0.1250 0.1250 0.8750 ( 84 PWs) bands (ev):
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-1.8000 3.1577 6.4726 8.1999 23.6322 26.0042 37.4974 38.1758
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k = 0.1250 0.3750 0.3750 ( 79 PWs) bands (ev):
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|
-7.1905 6.3894 10.3023 13.5149 27.7587 28.4855 30.0971 35.6277
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|
k = 0.1250 0.3750 0.6250 ( 83 PWs) bands (ev):
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|
|
|
-4.4657 3.8189 8.0265 10.6197 27.2880 29.4385 33.6293 34.2557
|
|
|
|
k = 0.1250 0.3750 0.8750 ( 83 PWs) bands (ev):
|
|
|
|
-0.7046 2.2475 5.3263 7.6861 26.6359 30.5562 33.8383 36.8559
|
|
|
|
k = 0.1250 0.6250 0.6250 ( 84 PWs) bands (ev):
|
|
|
|
-1.9851 1.5510 6.2205 10.4721 25.8451 32.2578 34.8699 36.0578
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 74 PWs) bands (ev):
|
|
|
|
-5.8493 2.8904 12.6879 12.6879 27.9275 27.9275 29.7009 36.2793
|
|
|
|
k = 0.3750 0.3750 0.6250 ( 81 PWs) bands (ev):
|
|
|
|
-3.2191 0.2862 10.6576 11.3183 26.8552 29.6699 31.4667 36.0525
|
|
|
|
highest occupied, lowest unoccupied level (ev): 15.0554 23.6322
|
|
|
|
! total energy = -22.68575965 Ry
|
|
Harris-Foulkes estimate = -22.68576001 Ry
|
|
estimated scf accuracy < 0.00000065 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
ACE energy -3.39204687
|
|
|
|
!! total energy = -22.68576064 Ry
|
|
Harris-Foulkes estimate = -22.68576100 Ry
|
|
est. exchange err (dexx) = 0.00000099 Ry
|
|
- averaged Fock potential = 3.39194618 Ry
|
|
+ Fock energy = -1.69602344 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.13s CPU 0.13s WALL ( 1 calls)
|
|
electrons : 0.36s CPU 0.35s WALL ( 3 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.27s CPU 0.26s WALL ( 10 calls)
|
|
sum_band : 0.04s CPU 0.05s WALL ( 10 calls)
|
|
v_of_rho : 0.04s CPU 0.03s WALL ( 12 calls)
|
|
newd : 0.00s CPU 0.01s WALL ( 11 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 480 calls)
|
|
cegterg : 0.26s CPU 0.25s WALL ( 100 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
addusdens : 0.00s CPU 0.01s WALL ( 10 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.19s CPU 0.18s WALL ( 313 calls)
|
|
s_psi : 0.00s CPU 0.01s WALL ( 313 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 203 calls)
|
|
cdiaghg : 0.06s CPU 0.04s WALL ( 283 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.18s CPU 0.18s WALL ( 313 calls)
|
|
h_psi:calbec : 0.00s CPU 0.01s WALL ( 313 calls)
|
|
vloc_psi : 0.17s CPU 0.16s WALL ( 313 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 313 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 759 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 176 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 22 calls)
|
|
fftw : 0.16s CPU 0.17s WALL ( 5224 calls)
|
|
fftc : 1.18s CPU 1.78s WALL ( 30720 calls)
|
|
fftcw : 0.02s CPU 0.02s WALL ( 720 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 22 calls)
|
|
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 8.64s CPU 8.73s WALL ( 3 calls)
|
|
vexx : 8.57s CPU 8.65s WALL ( 30 calls)
|
|
matcalc : 0.00s CPU 0.00s WALL ( 316 calls)
|
|
aceupdate : 0.00s CPU 0.00s WALL ( 30 calls)
|
|
vexxace : 0.00s CPU 0.01s WALL ( 236 calls)
|
|
aceinit : 8.57s CPU 8.65s WALL ( 30 calls)
|
|
|
|
EXX+US routines
|
|
becxx : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
addusxx : 3.17s CPU 3.02s WALL ( 15360 calls)
|
|
newdxx : 3.66s CPU 3.15s WALL ( 15360 calls)
|
|
qvan_init : 0.07s CPU 0.15s WALL ( 240 calls)
|
|
nlxx_pot : 0.00s CPU 0.01s WALL ( 240 calls)
|
|
|
|
PWSCF : 9.26s CPU 9.35s WALL
|
|
|
|
|
|
This run was terminated on: 10:16:17 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|