mirror of https://gitlab.com/QEF/q-e.git
748 lines
37 KiB
Plaintext
748 lines
37 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:14: 1
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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 pbeq2d.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 = SLA+PW+Q2DX+Q2DC ( 1 4 19 12 0 0)
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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 Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
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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 451 211 85 6423 2085 459
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6730 a.u.
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unit-cell volume = 74.2843 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 11.00
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number of Kohn-Sham states= 50
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kinetic-energy cutoff = 35.0000 Ry
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charge density cutoff = 300.0000 Ry
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convergence threshold = 1.0E-07
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA+PW+Q2DX+Q2DC ( 1 4 19 12 0 0)
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celldm(1)= 6.672968 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 Cu read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Cu.pz-d-rrkjus.UPF
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MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
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Pseudo is Ultrasoft, Zval = 11.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 899 points, 3 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 103.10000 Cu( 1.00)
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48 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 47 Methfessel-Paxton smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000
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k( 2) = ( -0.1000000 0.1000000 -0.1000000), wk = 0.0160000
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k( 3) = ( -0.2000000 0.2000000 -0.2000000), wk = 0.0160000
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k( 4) = ( -0.3000000 0.3000000 -0.3000000), wk = 0.0160000
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k( 5) = ( -0.4000000 0.4000000 -0.4000000), wk = 0.0160000
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k( 6) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0080000
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k( 7) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0120000
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k( 8) = ( -0.1000000 0.3000000 -0.1000000), wk = 0.0480000
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k( 9) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0480000
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k( 10) = ( -0.3000000 0.5000000 -0.3000000), wk = 0.0480000
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k( 11) = ( 0.6000000 -0.4000000 0.6000000), wk = 0.0480000
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k( 12) = ( 0.5000000 -0.3000000 0.5000000), wk = 0.0480000
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k( 13) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0480000
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k( 14) = ( 0.3000000 -0.1000000 0.3000000), wk = 0.0480000
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k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0240000
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k( 16) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0120000
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k( 17) = ( -0.1000000 0.5000000 -0.1000000), wk = 0.0480000
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k( 18) = ( -0.2000000 0.6000000 -0.2000000), wk = 0.0480000
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k( 19) = ( 0.7000000 -0.3000000 0.7000000), wk = 0.0480000
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k( 20) = ( 0.6000000 -0.2000000 0.6000000), wk = 0.0480000
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k( 21) = ( 0.5000000 -0.1000000 0.5000000), wk = 0.0480000
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k( 22) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0240000
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k( 23) = ( 0.0000000 0.6000000 0.0000000), wk = 0.0120000
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k( 24) = ( -0.1000000 0.7000000 -0.1000000), wk = 0.0480000
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k( 25) = ( 0.8000000 -0.2000000 0.8000000), wk = 0.0480000
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k( 26) = ( 0.7000000 -0.1000000 0.7000000), wk = 0.0480000
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k( 27) = ( 0.6000000 -0.0000000 0.6000000), wk = 0.0240000
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k( 28) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0120000
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k( 29) = ( 0.9000000 -0.1000000 0.9000000), wk = 0.0480000
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k( 30) = ( 0.8000000 0.0000000 0.8000000), wk = 0.0240000
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k( 31) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0060000
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k( 32) = ( -0.2000000 0.4000000 0.0000000), wk = 0.0480000
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k( 33) = ( -0.3000000 0.5000000 -0.1000000), wk = 0.0960000
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k( 34) = ( 0.6000000 -0.4000000 0.8000000), wk = 0.0960000
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k( 35) = ( 0.5000000 -0.3000000 0.7000000), wk = 0.0480000
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k( 36) = ( -0.2000000 0.6000000 0.0000000), wk = 0.0480000
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k( 37) = ( 0.7000000 -0.3000000 0.9000000), wk = 0.0960000
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k( 38) = ( 0.6000000 -0.2000000 0.8000000), wk = 0.0960000
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k( 39) = ( 0.5000000 -0.1000000 0.7000000), wk = 0.0960000
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k( 40) = ( 0.4000000 0.0000000 0.6000000), wk = 0.0480000
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k( 41) = ( 0.8000000 -0.2000000 1.0000000), wk = 0.0480000
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k( 42) = ( 0.7000000 -0.1000000 0.9000000), wk = 0.0960000
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k( 43) = ( 0.6000000 0.0000000 0.8000000), wk = 0.0480000
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k( 44) = ( -0.2000000 -1.0000000 0.0000000), wk = 0.0240000
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k( 45) = ( 0.6000000 -0.2000000 1.0000000), wk = 0.0480000
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k( 46) = ( 0.5000000 -0.1000000 0.9000000), wk = 0.0480000
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k( 47) = ( -0.4000000 -1.0000000 0.0000000), wk = 0.0240000
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Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25)
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Smooth grid: 2085 G-vectors FFT dimensions: ( 18, 18, 18)
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Estimated max dynamical RAM per process > 24.19 MB
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Initial potential from superposition of free atoms
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starting charge 10.99968, renormalised to 11.00000
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Starting wfc are 6 randomized atomic wfcs + 44 random wfc
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total cpu time spent up to now is 1.5 secs
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per-process dynamical memory: 14.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.0
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total cpu time spent up to now is 10.6 secs
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total energy = -87.78064577 Ry
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Harris-Foulkes estimate = -87.87225974 Ry
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estimated scf accuracy < 0.22557999 Ry
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iteration # 2 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.05E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 13.4 secs
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total energy = -87.80838247 Ry
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Harris-Foulkes estimate = -87.81078969 Ry
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estimated scf accuracy < 0.00581767 Ry
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iteration # 3 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 5.29E-05, avg # of iterations = 1.1
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total cpu time spent up to now is 16.3 secs
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total energy = -87.80926174 Ry
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Harris-Foulkes estimate = -87.80929714 Ry
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estimated scf accuracy < 0.00020429 Ry
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iteration # 4 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.86E-06, avg # of iterations = 2.7
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total cpu time spent up to now is 20.0 secs
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total energy = -87.80926104 Ry
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Harris-Foulkes estimate = -87.80926528 Ry
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estimated scf accuracy < 0.00000783 Ry
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iteration # 5 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 7.12E-08, avg # of iterations = 1.2
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total cpu time spent up to now is 22.9 secs
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total energy = -87.80926294 Ry
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Harris-Foulkes estimate = -87.80926314 Ry
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estimated scf accuracy < 0.00000044 Ry
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iteration # 6 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.00E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 25.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 259 PWs) bands (ev):
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5.3441 11.6770 11.6770 11.6770 12.5956 12.5956 39.5699 42.0828
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42.0828 42.0828 45.0263 45.0263 45.0263 47.6866 54.2319 54.2319
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54.2319 58.2378 58.2378 67.6443 99.6241 99.6241 99.6241 104.1500
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104.1500 105.8783 105.8783 105.8783 109.8416 109.8416 109.8416 111.5600
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135.0824 135.0824 135.2365 135.2365 135.2365 135.5240 135.5240 135.5240
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136.3917 136.3917 136.3917 137.0142 137.0142 137.0142 137.5439 143.5362
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143.5362 143.5362
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k =-0.1000 0.1000-0.1000 ( 271 PWs) bands (ev):
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5.7249 11.5962 11.7491 11.7491 12.5704 12.5704 36.5313 40.1905
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41.0866 41.0866 46.5713 46.6092 46.6092 51.3208 51.4008 51.4008
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54.6695 61.8398 61.8398 69.3026 94.3369 94.3369 98.2095 99.9855
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104.2234 104.2234 107.1460 107.1460 110.6832 114.8595 114.8595 118.6600
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125.2543 125.2543 128.9152 129.1820 130.8185 130.8185 132.4421 135.1180
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135.1180 138.2277 140.5292 140.5292 141.3438 142.8921 142.8921 143.4327
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145.6572 146.8112
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k =-0.2000 0.2000-0.2000 ( 271 PWs) bands (ev):
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6.8098 11.4375 11.8564 11.8564 12.5951 12.5951 30.9419 39.5911
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39.8611 39.8611 46.5355 47.1886 47.1886 50.4667 50.4667 55.4695
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59.2275 67.4660 67.4660 73.6503 86.6126 86.6126 89.5404 101.0701
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105.9115 105.9115 107.5761 107.5761 110.6182 115.4121 115.4121 117.6802
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122.7779 123.5919 123.5919 125.6904 126.5300 126.5300 129.3813 132.9039
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132.9039 137.4008 141.7226 142.0581 142.0581 144.3105 147.0445 147.0445
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151.6605 151.6605
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k =-0.3000 0.3000-0.3000 ( 262 PWs) bands (ev):
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8.3101 11.5237 11.8064 11.8064 12.8278 12.8278 25.8363 38.7212
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39.0894 39.0894 44.5167 44.5167 46.8328 54.3058 54.3058 57.7841
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67.4572 73.3552 73.3552 77.7653 79.6080 79.6080 83.9767 102.8772
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105.6172 105.6172 106.4164 108.2369 108.2369 109.6531 109.6531 110.5241
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117.3570 121.9990 123.0841 123.0841 126.2677 126.2677 128.6928 135.7241
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136.3409 136.3409 142.4047 143.3715 143.3715 146.0103 146.0103 146.3511
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156.4495 156.4495
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k =-0.4000 0.4000-0.4000 ( 257 PWs) bands (ev):
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9.3261 11.6903 11.6903 12.6300 13.1090 13.1090 21.5612 37.9609
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38.7731 38.7731 42.5841 42.5841 47.1982 58.9488 58.9488 61.1283
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71.6794 71.6794 73.2333 76.3124 81.2312 81.2312 89.1941 95.7560
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97.9312 97.9312 105.4044 108.8758 108.8758 110.2187 112.6609 112.9792
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112.9792 115.9937 120.6671 120.6671 122.9055 122.9055 123.3598 134.6001
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140.3294 140.3294 144.2573 144.2573 146.0228 150.6992 150.6992 155.2229
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160.9670 160.9670
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k = 0.5000-0.5000 0.5000 ( 266 PWs) bands (ev):
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9.5285 11.6388 11.6388 13.2277 13.2277 13.9086 19.3569 37.6699
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38.7295 38.7295 41.8579 41.8579 47.3437 62.5760 62.5760 63.9366
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67.5228 67.5228 69.4323 85.4902 85.8686 85.8686 85.9354 92.6851
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92.6851 93.7640 108.4027 108.8999 108.9364 109.1060 109.1060 112.2794
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116.5337 116.5337 118.5025 118.5025 120.6415 120.6415 122.0299 134.1884
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139.0968 139.0968 147.1980 147.1980 147.9179 158.0036 158.0036 159.1375
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161.9257 161.9257
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k = 0.0000 0.2000 0.0000 ( 267 PWs) bands (ev):
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5.8508 11.5214 11.8053 11.8053 12.4569 12.6531 38.0465 38.7417
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38.7417 40.2269 46.7211 47.6717 48.7466 48.7466 51.4914 55.2697
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55.2697 58.4942 63.4166 70.5737 93.3666 96.0998 96.0998 96.8510
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103.3361 103.3361 107.3009 109.7994 111.4099 116.4908 116.4908 118.5745
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122.0157 125.0647 125.0647 130.8166 131.7702 131.7702 135.2690 135.7246
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136.1450 136.1450 137.0112 137.9832 140.4671 141.3593 141.5594 141.5594
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148.0030 148.0030
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k =-0.1000 0.3000-0.1000 ( 267 PWs) bands (ev):
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6.6998 11.3452 11.9210 11.9439 12.3912 12.7220 33.0283 37.0324
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37.9965 41.5011 43.5587 47.5993 50.5518 50.6318 54.0144 56.3242
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56.9416 62.6796 66.9175 75.0006 86.5851 88.1302 95.7152 96.3113
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98.0721 104.1970 108.5637 113.2565 113.4948 115.1961 117.9666 118.7893
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120.3832 121.7274 123.7525 124.7993 127.8361 128.5300 131.0762 134.4259
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135.7715 137.3100 137.5542 138.5036 141.6218 143.2495 143.9976 148.4515
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149.0380 151.9535
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k =-0.2000 0.4000-0.2000 ( 269 PWs) bands (ev):
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8.0895 11.2424 11.8039 11.9648 12.7279 12.9134 27.7217 36.0250
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37.1742 39.7170 45.0908 47.0334 48.7178 51.3262 56.5438 58.8773
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64.5131 68.4768 72.5612 78.0896 79.3261 83.3591 88.8063 96.8703
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99.3865 104.1057 106.1248 109.2360 111.8687 112.1108 113.0493 115.9320
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117.6249 118.5194 123.1867 124.9789 126.6866 129.0726 132.4543 134.0480
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134.9750 136.7455 139.4620 141.7795 142.6749 143.3561 147.6287 148.3211
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151.1176 155.2671
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k =-0.3000 0.5000-0.3000 ( 265 PWs) bands (ev):
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9.3369 11.5496 11.7036 11.8633 13.1527 13.5035 23.0932 35.7798
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36.1266 37.9122 45.3944 46.4317 48.5948 53.1436 60.7654 62.3311
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70.3290 71.8432 72.8453 77.2489 79.5406 82.2121 88.6067 95.7062
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98.1499 100.6547 103.2991 104.0967 108.5797 109.7492 110.1693 112.1469
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118.0211 118.5513 120.7372 121.5236 121.8743 129.6912 130.8920 135.0637
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135.5045 137.6581 140.4127 144.4865 145.7006 149.5956 151.7987 155.1907
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156.4079 158.4946
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k = 0.6000-0.4000 0.6000 ( 259 PWs) bands (ev):
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9.7109 11.5006 11.7747 12.3218 13.2359 14.8877 19.7769 34.7408
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36.3677 37.5661 44.7486 45.1182 49.6057 57.3501 62.7958 63.6808
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67.8728 69.2193 74.6749 81.4825 83.3137 85.4491 88.4078 90.9226
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95.2465 97.8817 101.1551 105.3989 106.3271 108.4549 110.0918 111.3189
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113.4079 115.8108 119.5648 121.3709 124.8311 126.6178 127.1119 134.0933
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135.6064 136.4702 146.1281 149.4328 151.3091 152.6986 158.7072 158.7292
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158.9554 160.8676
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k = 0.5000-0.3000 0.5000 ( 258 PWs) bands (ev):
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9.6626 11.5438 11.7753 12.2286 13.0781 14.4876 20.6295 33.7971
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37.8267 38.1268 43.7397 45.0778 50.1489 57.9289 59.3878 62.6265
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69.2941 72.9788 73.6947 77.8036 82.2389 85.6924 90.5207 92.9306
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93.3978 98.8131 100.1005 105.7388 107.1746 109.3338 110.1018 111.6956
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113.1904 117.1424 119.6711 121.6946 123.3700 126.6771 129.6574 133.1289
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136.2048 136.2584 146.8542 148.0663 149.4725 151.7739 152.5044 158.7907
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161.0997 161.5529
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k = 0.4000-0.2000 0.4000 ( 259 PWs) bands (ev):
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9.0214 11.4817 11.6921 11.8739 12.7411 13.4514 24.5503 33.5459
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39.4193 40.1238 43.3865 44.8707 50.8228 52.8948 55.6708 63.1151
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68.4144 71.1972 73.3610 78.4105 80.8470 81.4917 86.2836 98.0499
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99.8102 100.6130 101.9327 108.1429 108.3395 109.4027 110.2359 114.0415
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118.7091 119.0055 121.4765 121.7097 123.7215 130.2228 131.3686 134.1645
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137.2197 137.6171 138.1161 142.2316 144.3910 148.1132 150.6635 153.5753
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156.4032 156.4857
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k = 0.3000-0.1000 0.3000 ( 266 PWs) bands (ev):
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|
|
7.5943 11.2963 11.8425 11.9809 12.4212 12.9457 29.4323 33.9853
|
|
41.2594 43.0329 43.7645 44.0673 48.5255 51.4918 53.7458 59.6047
|
|
61.4159 66.1683 73.0040 75.5805 81.1349 87.0313 89.4398 96.4710
|
|
99.0163 105.1705 108.7088 109.0797 110.8241 113.4828 115.8863 118.3024
|
|
118.9146 120.1740 123.2931 123.5052 126.1112 127.9987 131.1610 132.7746
|
|
135.7426 137.6800 140.1293 140.2928 141.7238 146.4436 147.4192 150.2620
|
|
150.3879 151.0147
|
|
|
|
k = 0.2000 0.0000 0.2000 ( 271 PWs) bands (ev):
|
|
|
|
6.3420 11.4563 11.8506 11.8611 12.4335 12.6783 34.5765 35.4168
|
|
41.8021 43.5061 44.4256 45.6536 47.0887 51.5054 52.2757 54.9551
|
|
56.6866 61.6444 67.0808 72.1755 86.9846 93.8223 96.0881 97.6862
|
|
97.8770 103.3996 108.1736 114.4938 114.5605 115.6679 117.0670 118.2713
|
|
121.2794 122.4047 123.6939 127.4895 127.5189 128.9791 129.4229 130.2099
|
|
137.7083 137.9522 139.3708 140.9961 143.7052 144.0922 146.7644 147.2727
|
|
147.4660 148.3046
|
|
|
|
k = 0.0000 0.4000 0.0000 ( 274 PWs) bands (ev):
|
|
|
|
7.2723 11.1215 12.1660 12.1688 12.1688 12.8047 34.9052 34.9052
|
|
36.0561 37.0364 40.3874 52.9498 53.2763 53.2763 56.0965 58.8190
|
|
58.8190 59.2683 66.5360 79.7483 86.3708 88.3547 88.3547 89.0385
|
|
104.7752 104.7752 107.7393 107.9792 111.5279 112.5087 112.5087 121.3936
|
|
124.1503 127.3059 127.3059 127.4397 128.4174 128.4174 130.2554 130.4989
|
|
131.0927 131.0927 136.6920 138.8389 143.2656 144.7661 146.7387 147.7814
|
|
147.7814 151.2647
|
|
|
|
k =-0.1000 0.5000-0.1000 ( 267 PWs) bands (ev):
|
|
|
|
8.3862 10.9150 11.8926 12.3100 12.7170 12.9607 30.1366 33.5470
|
|
34.7521 36.7583 40.7015 52.1474 53.3054 55.3612 59.4110 61.3893
|
|
61.9785 64.5792 70.0769 79.6627 80.1363 86.3299 88.5419 89.7103
|
|
98.6900 101.2650 106.3762 107.7403 108.5532 109.8578 117.0874 118.0973
|
|
118.8985 121.3097 124.3155 125.6118 128.3273 129.0237 131.8689 132.1418
|
|
134.9242 136.7964 139.6168 141.4094 143.5645 143.7415 144.7054 147.8069
|
|
148.9946 154.5102
|
|
|
|
k =-0.2000 0.6000-0.2000 ( 260 PWs) bands (ev):
|
|
|
|
9.5702 10.8857 11.6583 12.2552 13.1871 13.8313 25.2750 32.3726
|
|
33.0404 36.4228 44.5716 50.8102 51.1316 55.6767 63.2258 64.9467
|
|
68.4524 69.3553 71.2964 75.0074 79.0384 89.2791 90.0545 90.2671
|
|
93.2971 95.7214 103.2701 104.4172 108.8515 109.4245 110.3000 111.0195
|
|
117.4377 120.3455 122.7923 124.3430 127.6557 129.0092 132.6343 134.0103
|
|
136.4222 138.9253 142.5558 142.6892 144.9542 147.1622 148.2361 152.0982
|
|
152.6574 155.1250
|
|
|
|
k = 0.7000-0.3000 0.7000 ( 259 PWs) bands (ev):
|
|
|
|
10.1056 11.0452 11.6814 12.1470 13.2582 15.8112 21.1957 30.4184
|
|
33.4584 36.4563 48.7332 49.2559 50.4997 55.9226 63.4258 64.2595
|
|
68.8356 70.6526 77.5600 79.5750 82.4567 83.8481 87.3965 91.4937
|
|
94.9180 96.6192 98.9061 99.9612 102.9490 106.2885 110.8105 113.1178
|
|
114.0148 116.1484 119.0383 121.3057 128.3566 132.3415 133.1845 133.6476
|
|
136.7665 140.6246 142.3621 146.4336 148.3493 150.6637 154.7928 154.8980
|
|
160.3671 161.3684
|
|
|
|
k = 0.6000-0.2000 0.6000 ( 259 PWs) bands (ev):
|
|
|
|
10.2107 11.1509 11.7025 12.0865 13.0802 16.6033 20.2021 29.1169
|
|
34.8054 37.0216 48.0124 48.3892 55.4849 56.4443 57.7429 59.4377
|
|
73.5200 74.4432 77.3744 77.9166 85.7037 86.0945 86.6933 91.0581
|
|
95.3724 95.5373 96.0087 99.0121 100.8403 106.4602 110.9632 113.6320
|
|
114.4526 115.9783 117.5701 120.4002 128.2261 130.6377 134.5022 135.2640
|
|
136.9946 137.2188 145.4706 150.1804 150.7829 152.6841 155.1722 155.8260
|
|
158.4358 160.7827
|
|
|
|
k = 0.5000-0.1000 0.5000 ( 259 PWs) bands (ev):
|
|
|
|
9.9714 11.2837 11.3797 12.1161 12.7159 14.7404 23.8197 28.5594
|
|
36.9996 38.2191 47.1125 47.4513 52.3557 54.6654 58.1329 62.1670
|
|
67.0852 72.4177 77.1565 80.6980 83.0825 85.4455 90.6491 91.6644
|
|
93.1472 95.8802 96.6946 102.8657 103.4689 110.3412 110.7650 110.7816
|
|
117.5209 119.4902 120.8337 122.8274 127.1823 131.3503 131.6666 135.6462
|
|
136.7517 138.5580 139.9392 143.3444 146.9897 151.3867 154.1564 156.7616
|
|
157.5263 160.0727
|
|
|
|
k = 0.4000 0.0000 0.4000 ( 265 PWs) bands (ev):
|
|
|
|
8.8712 11.1319 11.6582 12.2179 12.3241 13.5959 28.1034 29.1264
|
|
39.9075 40.0374 45.1041 47.5094 47.6567 52.7763 58.1396 61.7752
|
|
66.7951 68.1114 70.7138 79.0925 85.3291 86.3619 89.3095 90.9179
|
|
92.4525 102.4256 104.2147 106.7576 108.6950 109.1114 110.1227 117.5100
|
|
120.8989 121.6855 122.5147 127.0545 127.1355 127.4390 128.2917 131.4951
|
|
135.9797 137.1669 141.3303 143.6375 144.5196 145.4902 148.9978 152.3123
|
|
155.2485 155.2719
|
|
|
|
k = 0.0000 0.6000 0.0000 ( 258 PWs) bands (ev):
|
|
|
|
9.0179 10.6420 12.3816 12.6861 12.6861 12.9940 31.5150 31.8144
|
|
31.8144 34.6750 37.6801 57.3650 57.3650 59.5932 60.4992 60.7858
|
|
64.8452 64.8452 70.2901 80.5305 80.7036 80.7036 82.2947 91.5322
|
|
96.8920 102.2111 102.2111 108.1514 108.1514 109.1577 111.0723 114.7405
|
|
125.0274 125.4258 125.8442 125.8442 125.9763 126.1233 126.1233 131.8969
|
|
137.1317 137.1317 141.8598 141.9731 145.2415 145.2415 146.1627 147.2412
|
|
153.9768 155.0058
|
|
|
|
k =-0.1000 0.7000-0.1000 ( 259 PWs) bands (ev):
|
|
|
|
9.6476 10.4914 12.3187 12.7507 13.1930 13.9535 27.9218 28.8827
|
|
30.9659 35.3311 39.2067 56.3369 56.4972 61.7928 64.1752 66.1445
|
|
68.2096 68.4999 71.4598 74.5422 77.8831 82.1496 83.3197 90.1976
|
|
95.3244 97.6638 99.1220 102.9560 109.9902 110.5042 111.1370 114.7589
|
|
117.0968 119.0454 121.2036 123.6716 127.8667 131.4477 132.8107 133.3491
|
|
135.0872 137.1450 139.9624 145.2012 145.9947 148.0318 149.2259 151.6434
|
|
151.9105 158.8065
|
|
|
|
k = 0.8000-0.2000 0.8000 ( 256 PWs) bands (ev):
|
|
|
|
10.0944 10.5314 12.0371 12.6446 13.2894 16.2939 23.6302 26.7025
|
|
31.1120 35.5690 43.5365 54.2884 54.7431 62.5972 64.3941 65.1418
|
|
69.9076 72.8701 74.4077 76.7579 79.9383 84.3067 85.2530 87.1205
|
|
92.1801 94.0654 95.3842 102.5816 106.8589 109.0903 109.7556 112.1396
|
|
113.9236 116.8030 121.2555 121.5872 128.1177 129.8978 132.9917 136.3276
|
|
139.5186 140.6645 141.2999 145.6484 146.4722 148.2704 152.6581 158.2522
|
|
160.0498 163.2793
|
|
|
|
k = 0.7000-0.1000 0.7000 ( 261 PWs) bands (ev):
|
|
|
|
10.4416 10.6941 11.6984 12.5175 13.1316 18.9699 20.3256 25.2792
|
|
32.2553 36.0096 48.9115 52.7337 52.9703 58.5520 59.7728 63.6099
|
|
72.5999 75.7693 78.3531 81.3001 82.1182 85.8631 87.3095 89.5825
|
|
90.2215 91.5127 91.9989 97.8447 102.1795 107.3302 110.7498 113.1981
|
|
116.1009 117.3346 117.8052 118.2252 124.2732 130.4220 133.4671 141.2418
|
|
144.2314 144.8428 144.8944 148.3869 149.0710 150.3131 152.4761 155.1409
|
|
157.3725 158.6034
|
|
|
|
k = 0.6000-0.0000 0.6000 ( 258 PWs) bands (ev):
|
|
|
|
10.5883 10.9697 11.3098 12.3675 12.8548 16.7848 22.8156 25.1286
|
|
34.2756 36.8909 50.3505 51.3078 53.5811 54.7340 56.8318 64.5371
|
|
65.5093 79.9463 80.6859 83.1251 83.4882 84.3765 88.3501 90.2570
|
|
90.3819 91.7358 93.4132 98.9852 100.4198 108.3969 110.5136 112.0260
|
|
114.3068 116.0595 120.4305 124.8356 124.8410 126.6849 135.7787 139.3092
|
|
141.2496 143.4363 144.4612 146.5616 149.3472 151.7428 152.5003 156.1248
|
|
157.0060 160.3816
|
|
|
|
k = 0.0000 0.8000 0.0000 ( 254 PWs) bands (ev):
|
|
|
|
9.6437 10.2656 13.1487 13.1771 13.1771 14.5038 25.9310 29.7496
|
|
29.7496 33.9027 36.8256 61.8674 61.8674 61.9068 64.0144 67.3707
|
|
71.3669 71.3669 73.9758 74.4197 74.4197 76.2951 80.5319 86.1367
|
|
92.8159 92.8159 98.5041 108.4145 111.4994 111.7449 112.5247 112.5247
|
|
120.1001 121.9034 122.2800 122.2800 123.5791 124.5844 124.5844 135.1834
|
|
135.5178 135.5178 139.8288 148.6267 148.6317 151.6318 151.6318 151.7175
|
|
162.1800 163.2031
|
|
|
|
k = 0.9000-0.1000 0.9000 ( 256 PWs) bands (ev):
|
|
|
|
9.7768 10.2347 12.9198 13.0706 13.3330 16.5224 23.9017 26.8109
|
|
29.5602 34.7754 38.5751 59.4529 60.4274 65.5767 66.2498 69.1434
|
|
69.4710 71.3810 75.9089 76.1406 76.8225 78.4992 80.4115 83.9779
|
|
89.1620 89.7620 96.9909 105.6738 109.7032 111.8998 113.6107 115.1948
|
|
116.2333 117.9150 120.4183 122.4861 125.8347 127.6366 129.6554 130.1717
|
|
132.3258 132.4961 144.9869 150.5989 151.1321 152.8672 158.6885 159.4739
|
|
160.7896 164.4192
|
|
|
|
k = 0.8000 0.0000 0.8000 ( 252 PWs) bands (ev):
|
|
|
|
10.0796 10.4062 12.3042 12.8851 13.2466 18.7207 22.6270 23.6662
|
|
30.4389 35.3294 43.2001 56.8133 57.3680 61.2310 61.8493 70.5465
|
|
71.5509 74.4311 77.0951 77.2440 80.7897 81.3612 83.7490 84.1342
|
|
87.9064 93.2686 95.9316 100.4244 101.6250 108.7258 113.1516 114.4510
|
|
118.0925 118.2354 119.2443 119.5887 124.6112 126.9482 130.0233 135.1844
|
|
139.0283 139.4890 151.1002 151.3746 152.3583 152.9969 154.1719 154.6378
|
|
156.6792 159.1927
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 254 PWs) bands (ev):
|
|
|
|
9.6470 10.1245 13.2081 13.3869 13.3869 16.6059 22.8353 29.0103
|
|
29.0103 33.6571 36.6063 62.6389 65.3969 66.7698 66.7698 67.5397
|
|
67.5397 73.3240 74.6092 75.4635 77.0460 77.6407 77.6407 84.9220
|
|
86.9626 86.9626 93.3536 112.1758 112.1812 116.5360 116.5360 116.7308
|
|
117.1155 118.8933 118.8933 120.5088 123.0966 124.0993 124.0993 125.4505
|
|
133.0834 133.0834 141.9418 151.6080 154.0508 159.9688 161.3513 162.5153
|
|
162.5153 165.0218
|
|
|
|
k =-0.2000 0.4000 0.0000 ( 266 PWs) bands (ev):
|
|
|
|
7.7101 11.1462 11.8527 12.1807 12.3727 12.9655 31.3943 32.1334
|
|
38.6214 40.3353 42.5642 47.9116 49.7155 54.4226 55.7422 59.4614
|
|
61.2857 63.8750 70.5986 77.9046 82.0324 87.7241 88.7972 97.0531
|
|
98.2444 98.4512 106.3021 111.1189 114.3997 115.3748 115.8534 116.7499
|
|
119.0154 120.4949 123.4146 124.1244 127.2597 127.4269 132.1576 134.1484
|
|
134.4172 137.1383 139.5429 141.5548 142.0338 144.6016 145.4065 147.1430
|
|
149.5018 150.3740
|
|
|
|
k =-0.3000 0.5000-0.1000 ( 261 PWs) bands (ev):
|
|
|
|
9.0719 11.0678 11.6095 12.1860 12.6948 13.5693 26.6014 31.1611
|
|
35.9447 40.4098 44.4837 46.8924 50.5678 55.2577 57.2136 64.7227
|
|
65.4242 70.1594 70.3690 78.3297 80.5741 87.6246 88.2297 91.6787
|
|
98.2779 99.4046 99.9078 105.9508 107.2141 111.5887 113.5823 116.1188
|
|
117.6240 118.8099 124.1249 125.1452 127.2090 127.6692 131.3310 132.4566
|
|
136.0399 138.3103 142.8490 143.7321 144.2096 145.0735 147.3293 149.5161
|
|
152.8786 158.0552
|
|
|
|
k = 0.6000-0.4000 0.8000 ( 257 PWs) bands (ev):
|
|
|
|
9.9300 11.2752 11.5518 12.0700 13.0602 14.8658 22.2179 31.2070
|
|
33.7394 39.8317 44.3599 49.5806 51.3335 54.8065 60.8808 62.6308
|
|
70.0390 71.7897 74.4433 79.2027 82.4735 85.1443 88.3620 92.2479
|
|
95.8195 97.0286 100.8165 101.1194 103.9390 106.3384 110.0862 111.0582
|
|
116.3752 119.5383 120.3626 124.3595 126.5796 127.6348 131.5285 132.7415
|
|
139.4409 140.7440 141.1276 144.4045 147.7027 150.5528 153.4640 155.1112
|
|
158.6310 160.7992
|
|
|
|
k = 0.5000-0.3000 0.7000 ( 254 PWs) bands (ev):
|
|
|
|
10.0765 11.2251 11.8465 12.0005 13.1808 16.3924 19.6500 31.7357
|
|
32.4741 39.5922 44.0720 50.1116 53.4531 56.3200 57.4280 64.4235
|
|
68.3903 75.5315 76.6215 80.3500 80.9077 86.6669 89.6365 90.5199
|
|
93.5585 95.4921 99.1923 102.3399 105.7184 106.4465 107.3164 108.4608
|
|
110.7353 121.1251 122.0139 123.4341 124.5724 126.0082 131.7293 133.3377
|
|
138.8028 139.5954 146.3751 148.0466 148.9991 152.2640 155.1268 159.2161
|
|
160.8585 161.9725
|
|
|
|
k =-0.2000 0.6000 0.0000 ( 259 PWs) bands (ev):
|
|
|
|
9.3605 10.7350 11.7647 12.6847 12.7565 13.6098 28.8670 29.5709
|
|
32.1325 38.4048 40.5865 50.8927 55.7973 59.7511 59.7800 63.1655
|
|
67.8559 67.8628 69.7861 77.0947 81.0831 81.5396 90.5401 91.6573
|
|
95.0112 99.2876 99.9352 102.7518 106.1460 112.7771 114.3780 117.1299
|
|
117.1877 119.1911 120.8598 124.5663 127.9012 131.1279 132.3121 134.7552
|
|
137.0533 139.1114 139.6593 141.8818 143.0495 144.5020 149.8950 150.7543
|
|
151.7198 155.5025
|
|
|
|
k = 0.7000-0.3000 0.9000 ( 258 PWs) bands (ev):
|
|
|
|
10.1223 10.7391 11.5704 12.5660 13.1016 15.2175 24.5508 29.0012
|
|
29.8232 39.0040 43.9557 49.0895 56.1906 59.7949 63.1688 63.7610
|
|
67.5867 72.8533 73.7885 76.6165 82.5191 83.3209 87.4658 91.7367
|
|
93.1407 94.3715 100.3309 101.7893 103.2865 106.6476 109.2470 113.0217
|
|
114.8165 118.4957 121.4731 125.1784 129.6918 129.8459 133.0792 134.7184
|
|
138.5516 140.4361 141.1392 144.8712 147.3725 147.8661 150.7370 152.5787
|
|
155.1376 161.9468
|
|
|
|
k = 0.6000-0.2000 0.8000 ( 260 PWs) bands (ev):
|
|
|
|
10.4626 10.8101 11.5151 12.4012 13.1943 17.7081 20.7535 27.8189
|
|
29.8639 39.3766 46.6326 50.0327 55.3842 57.0118 60.0283 65.8813
|
|
69.1787 75.8198 78.1812 78.3784 83.5444 84.7314 87.1949 90.9753
|
|
91.4135 93.9696 96.2655 99.1184 101.1034 106.4946 109.9596 110.8145
|
|
113.1399 114.0064 118.8668 125.0298 127.2296 132.0296 135.8953 136.8532
|
|
138.4413 141.8754 144.4454 146.9054 149.9853 151.0739 154.2952 155.9664
|
|
157.0916 161.2235
|
|
|
|
k = 0.5000-0.1000 0.7000 ( 257 PWs) bands (ev):
|
|
|
|
10.5666 10.9185 11.3215 12.3644 13.0273 16.9841 21.8174 26.7873
|
|
31.2521 40.3152 45.8272 51.3165 54.4660 55.9477 60.4068 61.6444
|
|
69.5770 75.5173 79.2402 82.0816 82.9549 85.0581 87.9863 90.7252
|
|
91.6224 92.9862 95.6879 99.4264 101.7170 106.8612 107.6121 109.9194
|
|
113.8141 118.0452 119.2368 123.9227 127.4332 131.7082 133.0717 138.3197
|
|
140.2830 141.6386 143.2037 147.9777 150.5484 151.7209 152.7076 155.1249
|
|
157.6107 161.1527
|
|
|
|
k = 0.4000 0.0000 0.6000 ( 260 PWs) bands (ev):
|
|
|
|
10.1326 10.9917 11.2827 12.4287 12.7095 14.8554 25.5286 26.9448
|
|
33.3238 41.8165 44.0919 47.9638 53.0712 57.4163 61.5072 62.2706
|
|
64.0114 73.5734 75.4824 81.7048 82.1763 84.4016 91.3533 92.3861
|
|
92.6282 93.3409 99.7814 100.8552 101.5695 107.4533 110.9174 114.1365
|
|
116.7071 117.7175 123.5309 125.7186 127.6100 128.2549 132.3011 134.5735
|
|
139.9572 140.3614 140.9149 144.1353 145.0294 149.6170 152.5151 154.9873
|
|
155.3114 158.1975
|
|
|
|
k = 0.8000-0.2000 1.0000 ( 256 PWs) bands (ev):
|
|
|
|
9.9044 10.4055 12.3036 13.0211 13.1750 15.6139 26.2295 27.1497
|
|
28.0698 37.2494 39.6237 54.1302 61.7250 63.0298 64.6403 65.7958
|
|
69.0605 72.7113 73.6809 75.5125 77.0688 81.2730 84.8969 85.2962
|
|
90.7785 94.6155 101.4642 103.9437 104.8561 108.5254 110.6842 112.1586
|
|
115.1286 120.6992 121.8730 123.7953 128.2127 129.2381 130.6069 133.3772
|
|
136.2458 137.2748 140.7060 146.8250 147.8527 150.0800 152.1843 157.3186
|
|
158.9166 163.4920
|
|
|
|
k = 0.7000-0.1000 0.9000 ( 257 PWs) bands (ev):
|
|
|
|
10.1843 10.5223 11.9740 12.7929 13.2973 18.1827 23.3097 24.6155
|
|
28.1171 38.3317 43.4881 52.0204 58.2658 60.6940 66.2323 67.4152
|
|
70.3579 73.3887 76.7370 78.1469 79.1468 81.4127 84.8795 87.6535
|
|
91.7414 92.3303 96.7939 100.8705 103.8354 105.0073 107.7050 111.7837
|
|
114.1822 118.2786 120.1143 125.7422 127.8403 129.7665 131.7394 134.9631
|
|
137.8901 142.3886 143.7191 147.4185 150.1398 153.2720 155.0731 155.7012
|
|
159.5738 162.5055
|
|
|
|
k = 0.6000 0.0000 0.8000 ( 260 PWs) bands (ev):
|
|
|
|
10.5291 10.7236 11.5177 12.5770 13.1781 19.8016 20.9095 24.1277
|
|
29.3373 39.1746 48.8688 49.5134 53.8646 58.3366 62.9187 67.8113
|
|
68.5060 75.6932 77.3289 80.9432 83.7656 84.9364 88.1478 88.6032
|
|
90.6989 91.8139 92.7725 98.2264 102.9122 104.2387 108.8902 108.9161
|
|
112.9916 117.2174 120.1082 124.4945 127.2910 127.3177 135.6644 141.9153
|
|
142.7060 144.7328 145.3056 147.8573 148.1228 152.9629 153.0814 153.8479
|
|
155.9615 158.5254
|
|
|
|
k =-0.2000-1.0000 0.0000 ( 260 PWs) bands (ev):
|
|
|
|
9.8774 10.2810 12.6534 13.0277 13.3871 17.7825 23.0025 26.5236
|
|
27.4273 36.8733 39.3459 56.6240 61.0629 64.4874 66.7701 68.1823
|
|
72.7789 73.5414 74.8502 75.2008 77.2964 80.0040 81.9043 83.0008
|
|
88.0063 92.6950 94.8315 106.6972 107.4518 107.7991 108.3113 114.2383
|
|
116.1170 121.3058 124.2492 125.0856 125.2854 126.7168 127.8436 128.6786
|
|
131.7685 136.6446 145.5110 152.9082 153.2902 153.8829 157.9164 158.4799
|
|
162.6782 163.2073
|
|
|
|
k = 0.6000-0.2000 1.0000 ( 256 PWs) bands (ev):
|
|
|
|
10.4610 10.8288 11.3313 12.6426 13.1712 17.4628 23.7913 25.5627
|
|
27.5311 42.8564 43.8151 47.9805 56.6452 60.2283 63.9948 66.1128
|
|
66.9189 74.9108 76.9768 79.7645 81.1367 83.7597 85.9374 90.6100
|
|
94.4416 94.9246 95.2331 97.8518 102.7130 104.2022 109.4471 109.9120
|
|
110.9414 113.0427 124.2311 126.1664 131.5478 132.9239 133.5997 137.7352
|
|
137.9545 138.0701 141.9956 148.6430 151.1593 151.9699 152.3393 155.6917
|
|
156.4745 160.3737
|
|
|
|
k = 0.5000-0.1000 0.9000 ( 260 PWs) bands (ev):
|
|
|
|
10.5389 10.9676 11.2092 12.5393 13.2865 20.1044 20.9515 25.5491
|
|
26.3130 43.3142 45.3400 49.0260 52.2602 61.4021 64.9268 68.7724
|
|
69.7181 71.8509 76.6031 78.0459 81.9419 86.8602 89.7262 89.7413
|
|
90.7391 95.0530 96.0196 98.0279 98.5072 103.2067 106.2746 109.4891
|
|
110.6681 116.8153 117.4672 129.2982 130.4055 135.1612 135.2764 135.6684
|
|
138.9229 143.5565 145.6743 146.7506 148.0252 151.1041 152.3219 156.5672
|
|
159.2265 161.4107
|
|
|
|
k =-0.4000-1.0000 0.0000 ( 258 PWs) bands (ev):
|
|
|
|
10.3408 10.7607 11.5749 12.6436 13.3876 20.1798 23.1550 23.5290
|
|
25.3882 42.4361 44.5963 49.0768 53.4843 65.9839 66.7713 68.2761
|
|
71.2617 72.9735 74.5279 74.8216 78.1168 85.6091 89.4878 90.0758
|
|
90.4981 95.8902 96.7297 99.4275 100.2037 102.4125 102.6895 107.8667
|
|
111.9157 118.9740 123.5091 124.2347 128.1464 134.8612 136.0547 136.4479
|
|
138.4025 144.4821 144.9591 145.2527 146.2116 150.9223 152.1787 158.6713
|
|
162.4434 162.4725
|
|
|
|
the Fermi energy is 14.9252 ev
|
|
|
|
! total energy = -87.80926302 Ry
|
|
Harris-Foulkes estimate = -87.80926302 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -9.19222479 Ry
|
|
hartree contribution = 18.56632841 Ry
|
|
xc contribution = -14.04659190 Ry
|
|
ewald contribution = -83.13666761 Ry
|
|
smearing contrib. (-TS) = -0.00010713 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 1.46s CPU 1.47s WALL ( 1 calls)
|
|
electrons : 23.98s CPU 24.20s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.96s CPU 0.97s WALL ( 1 calls)
|
|
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 21.68s CPU 21.86s WALL ( 6 calls)
|
|
sum_band : 1.96s CPU 1.99s WALL ( 6 calls)
|
|
v_of_rho : 0.27s CPU 0.27s WALL ( 7 calls)
|
|
newd : 0.11s CPU 0.12s WALL ( 7 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.05s CPU 0.08s WALL ( 611 calls)
|
|
cegterg : 21.59s CPU 21.76s WALL ( 282 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.01s WALL ( 282 calls)
|
|
addusdens : 0.10s CPU 0.10s WALL ( 6 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 8.64s CPU 8.75s WALL ( 846 calls)
|
|
s_psi : 0.24s CPU 0.23s WALL ( 846 calls)
|
|
g_psi : 0.04s CPU 0.05s WALL ( 517 calls)
|
|
cdiaghg : 7.38s CPU 7.41s WALL ( 799 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 8.61s CPU 8.72s WALL ( 846 calls)
|
|
h_psi:calbec : 0.27s CPU 0.27s WALL ( 846 calls)
|
|
vloc_psi : 8.08s CPU 8.21s WALL ( 846 calls)
|
|
add_vuspsi : 0.26s CPU 0.24s WALL ( 846 calls)
|
|
|
|
General routines
|
|
calbec : 0.39s CPU 0.37s WALL ( 1128 calls)
|
|
fft : 0.06s CPU 0.05s WALL ( 107 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
fftw : 8.62s CPU 8.85s WALL ( 85170 calls)
|
|
interpolate : 0.01s CPU 0.01s WALL ( 13 calls)
|
|
|
|
|
|
PWSCF : 25.62s CPU 25.87s WALL
|
|
|
|
|
|
This run was terminated on: 10:14:27 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|