mirror of https://gitlab.com/QEF/q-e.git
414 lines
17 KiB
Plaintext
414 lines
17 KiB
Plaintext
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Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19: 5: 3
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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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Parallel version (MPI), running on 1 processors
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Waiting for input...
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Reading input from standard input
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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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WARNING: atomic wfc # 6 for atom type 1 has zero norm
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WARNING: atomic wfc # 7 for atom type 1 has zero norm
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WARNING: atomic wfc # 6 for atom type 2 has zero norm
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WARNING: atomic wfc # 7 for atom type 2 has zero norm
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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 2869 1159 295 101549 25821 3215
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bravais-lattice index = 2
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lattice parameter (alat) = 20.4146 a.u.
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unit-cell volume = 2126.9774 (a.u.)^3
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number of atoms/cell = 27
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number of atomic types = 2
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number of electrons = 297.00
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number of Kohn-Sham states= 179
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-06
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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 PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 20.414604 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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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_halfh_US_PBE_3pj.UPF
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MD5 check sum: 8d1ade244524d2e9e9002c5f39bae375
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Pseudo is Ultrasoft + core correction, Zval = 11.5
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1199 points, 6 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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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for Cu read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_US_PBE_3pj_lowE.UPF
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MD5 check sum: 12d8352882989a2866661a2a32bec440
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Pseudo is Ultrasoft + core correction, 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 1199 points, 6 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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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cuh 11.50 1.00000 Cu( 1.00)
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Cu 11.00 1.00000 Cu( 1.00)
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48 Sym. Ops., with inversion, found (44 have fractional translation)
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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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2 Cuh tau( 2) = ( -0.1666667 0.0000000 0.1666667 )
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3 Cu tau( 3) = ( -0.1666667 0.1666667 0.0000000 )
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4 Cu tau( 4) = ( 0.0000000 0.1666667 0.1666667 )
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5 Cu tau( 5) = ( -0.3333333 0.1666667 0.1666667 )
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6 Cu tau( 6) = ( -0.1666667 0.3333333 0.1666667 )
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7 Cu tau( 7) = ( -0.1666667 0.1666667 0.3333333 )
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8 Cu tau( 8) = ( -0.3333333 0.0000000 0.3333333 )
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9 Cu tau( 9) = ( 0.0000000 0.3333333 0.3333333 )
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10 Cu tau( 10) = ( -0.3333333 0.3333333 0.0000000 )
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11 Cu tau( 11) = ( -0.6666667 0.6666667 0.6666667 )
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12 Cu tau( 12) = ( -0.5000000 0.5000000 0.6666667 )
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13 Cu tau( 13) = ( -0.6666667 0.5000000 0.5000000 )
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14 Cu tau( 14) = ( -0.5000000 0.6666667 0.5000000 )
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15 Cu tau( 15) = ( -0.3333333 0.6666667 0.3333333 )
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16 Cu tau( 16) = ( -0.3333333 0.5000000 0.5000000 )
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17 Cu tau( 17) = ( -0.3333333 0.3333333 0.6666667 )
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18 Cu tau( 18) = ( -0.5000000 0.3333333 0.5000000 )
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19 Cu tau( 19) = ( -0.6666667 0.3333333 0.3333333 )
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20 Cu tau( 20) = ( -0.5000000 0.5000000 0.3333333 )
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21 Cu tau( 21) = ( -0.1666667 0.3333333 0.5000000 )
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22 Cu tau( 22) = ( -0.3333333 0.1666667 0.5000000 )
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23 Cu tau( 23) = ( -0.5000000 0.1666667 0.3333333 )
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24 Cu tau( 24) = ( -0.5000000 0.3333333 0.1666667 )
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25 Cu tau( 25) = ( -0.3333333 0.5000000 0.1666667 )
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26 Cu tau( 26) = ( -0.1666667 0.5000000 0.3333333 )
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27 Cu tau( 27) = ( -0.3333333 0.3333333 0.3333333 )
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number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0300
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 101549 G-vectors FFT dimensions: ( 72, 72, 72)
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Smooth grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 8.78 Mb ( 3215, 179)
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NL pseudopotentials 23.84 Mb ( 3215, 486)
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Each V/rho on FFT grid 5.70 Mb ( 373248)
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Each G-vector array 0.77 Mb ( 101549)
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G-vector shells 0.01 Mb ( 705)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 35.12 Mb ( 3215, 716)
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Each subspace H/S matrix 7.82 Mb ( 716, 716)
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Each <psi_i|beta_j> matrix 1.33 Mb ( 486, 179)
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Arrays for rho mixing 45.56 Mb ( 373248, 8)
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Check: negative/imaginary core charge= -0.000111 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.033396
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starting charge 296.99214, renormalised to 297.00000
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negative rho (up, down): 3.340E-02 0.000E+00
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Starting wfc are 351 randomized atomic wfcs
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total cpu time spent up to now is 12.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta=0.30
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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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negative rho (up, down): 3.271E-02 0.000E+00
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total cpu time spent up to now is 26.2 secs
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total energy = -2936.85118658 Ry
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Harris-Foulkes estimate = -2940.31259323 Ry
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estimated scf accuracy < 7.97635704 Ry
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iteration # 2 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.69E-03, avg # of iterations = 2.0
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negative rho (up, down): 3.284E-02 0.000E+00
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total cpu time spent up to now is 40.5 secs
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total energy = -2937.91208067 Ry
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Harris-Foulkes estimate = -2939.04984262 Ry
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estimated scf accuracy < 3.27882737 Ry
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iteration # 3 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.10E-03, avg # of iterations = 2.0
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negative rho (up, down): 3.290E-02 0.000E+00
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total cpu time spent up to now is 53.4 secs
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total energy = -2938.40533716 Ry
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Harris-Foulkes estimate = -2938.73106733 Ry
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estimated scf accuracy < 1.46638843 Ry
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iteration # 4 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.94E-04, avg # of iterations = 1.0
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negative rho (up, down): 3.293E-02 0.000E+00
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total cpu time spent up to now is 65.7 secs
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total energy = -2938.50100596 Ry
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Harris-Foulkes estimate = -2938.58248126 Ry
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estimated scf accuracy < 0.87445778 Ry
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iteration # 5 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.94E-04, avg # of iterations = 1.0
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negative rho (up, down): 3.300E-02 0.000E+00
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total cpu time spent up to now is 78.1 secs
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total energy = -2938.48904369 Ry
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Harris-Foulkes estimate = -2938.52794122 Ry
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estimated scf accuracy < 0.20768244 Ry
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iteration # 6 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.99E-05, avg # of iterations = 1.0
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negative rho (up, down): 3.305E-02 0.000E+00
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total cpu time spent up to now is 90.5 secs
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total energy = -2938.46676013 Ry
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Harris-Foulkes estimate = -2938.55441866 Ry
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estimated scf accuracy < 0.69846435 Ry
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iteration # 7 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.99E-05, avg # of iterations = 1.0
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negative rho (up, down): 3.308E-02 0.000E+00
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total cpu time spent up to now is 102.9 secs
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total energy = -2938.50835688 Ry
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Harris-Foulkes estimate = -2938.53185938 Ry
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estimated scf accuracy < 0.36991497 Ry
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iteration # 8 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.99E-05, avg # of iterations = 1.0
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negative rho (up, down): 3.310E-02 0.000E+00
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total cpu time spent up to now is 115.3 secs
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total energy = -2938.51877721 Ry
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Harris-Foulkes estimate = -2938.52079387 Ry
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estimated scf accuracy < 0.02302720 Ry
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iteration # 9 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.75E-06, avg # of iterations = 1.0
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negative rho (up, down): 3.312E-02 0.000E+00
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total cpu time spent up to now is 127.6 secs
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total energy = -2938.51897877 Ry
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Harris-Foulkes estimate = -2938.52102501 Ry
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estimated scf accuracy < 0.03581805 Ry
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iteration # 10 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.75E-06, avg # of iterations = 5.0
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negative rho (up, down): 3.313E-02 0.000E+00
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total cpu time spent up to now is 141.1 secs
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total energy = -2938.51991009 Ry
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Harris-Foulkes estimate = -2938.51994986 Ry
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estimated scf accuracy < 0.00080193 Ry
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iteration # 11 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.70E-07, avg # of iterations = 1.0
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negative rho (up, down): 3.314E-02 0.000E+00
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total cpu time spent up to now is 153.6 secs
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total energy = -2938.51991985 Ry
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Harris-Foulkes estimate = -2938.51993950 Ry
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estimated scf accuracy < 0.00033151 Ry
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iteration # 12 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.12E-07, avg # of iterations = 1.0
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negative rho (up, down): 3.314E-02 0.000E+00
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total cpu time spent up to now is 166.2 secs
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total energy = -2938.51993941 Ry
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Harris-Foulkes estimate = -2938.51993715 Ry
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estimated scf accuracy < 0.00003203 Ry
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iteration # 13 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.08E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.315E-02 0.000E+00
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total cpu time spent up to now is 178.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 3215 PWs) bands (ev):
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3.9362 7.1595 7.2008 7.2008 7.2008 7.3037 7.3037 7.3037
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7.3500 7.6030 7.6030 7.9484 7.9841 7.9841 7.9841 8.1377
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8.1377 8.1377 8.4780 8.4780 9.0690 9.0755 9.0755 9.0945
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9.0945 9.0945 9.1114 9.1196 9.1196 9.1196 9.1251 9.1251
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9.1251 9.1822 9.1822 9.2893 9.2893 9.2893 9.3029 9.3029
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9.3029 9.3230 9.3271 9.3271 9.3271 9.5989 9.5989 9.5989
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9.8011 9.8011 10.0029 10.0029 10.0029 10.0261 10.0294 10.0294
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10.0294 10.0331 10.0331 10.0857 10.0857 10.0857 10.1521 10.1521
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10.1521 10.1814 10.1814 10.1814 10.1958 10.1964 10.2024 10.2024
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10.2024 10.2045 10.2045 10.2045 10.2066 10.2066 10.2066 10.2074
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10.2074 10.2168 10.2168 10.2168 10.5081 10.5081 10.8701 10.8718
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10.8718 10.8718 10.8730 10.8730 10.8730 10.8745 10.8745 10.8745
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10.8802 10.8802 10.8802 10.9295 10.9295 11.1034 11.1034 11.1557
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11.1618 11.1618 11.1618 11.1921 11.1921 11.1921 11.1947 11.1947
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11.1947 11.1953 11.1953 11.1953 11.2108 11.2108 11.2234 11.2234
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11.2234 11.2439 11.2439 11.2439 11.2498 11.2498 11.2498 11.2509
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11.2509 11.2509 11.2527 11.2527 11.2953 11.2953 11.2953 11.3211
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11.3211 11.3233 11.3233 11.3235 11.3235 11.3235 11.3236 11.3236
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11.3236 11.3259 11.3489 11.3556 11.3556 11.3556 16.6019 16.6149
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16.6149 16.6149 16.6699 16.6699 16.6699 16.6959 16.6959 16.6993
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16.6993 16.6993 19.3379 19.3379 19.3379 19.4386 19.4386 19.4386
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19.4406 19.4514 19.4514 19.5507 19.5507 19.5507 21.8134 22.0366
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22.0437 22.0437 22.0439
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the Fermi energy is 11.5554 ev
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! total energy = -2938.51994625 Ry
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Harris-Foulkes estimate = -2938.51994044 Ry
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estimated scf accuracy < 0.00000078 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -532.18460022 Ry
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hartree contribution = 694.31158282 Ry
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xc contribution = -892.04850066 Ry
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ewald contribution = -2208.64830466 Ry
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smearing contrib. (-TS) = 0.04987648 Ry
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convergence has been achieved in 13 iterations
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Writing output data file Cu_halfh.save
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init_run : 12.01s CPU 12.31s WALL ( 1 calls)
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electrons : 159.53s CPU 165.99s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 7.37s CPU 7.40s WALL ( 1 calls)
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potinit : 0.35s CPU 0.38s WALL ( 1 calls)
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Called by electrons:
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c_bands : 104.25s CPU 104.88s WALL ( 13 calls)
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sum_band : 33.86s CPU 36.52s WALL ( 13 calls)
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v_of_rho : 3.87s CPU 4.20s WALL ( 14 calls)
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newd : 18.50s CPU 21.37s WALL ( 14 calls)
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mix_rho : 0.39s CPU 0.55s WALL ( 13 calls)
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Called by c_bands:
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init_us_2 : 0.21s CPU 0.22s WALL ( 27 calls)
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cegterg : 102.32s CPU 102.95s WALL ( 13 calls)
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Called by sum_band:
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sum_band:bec : 0.05s CPU 0.05s WALL ( 13 calls)
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addusdens : 20.07s CPU 22.63s WALL ( 13 calls)
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Called by *egterg:
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h_psi : 52.04s CPU 52.15s WALL ( 34 calls)
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s_psi : 17.21s CPU 17.23s WALL ( 34 calls)
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g_psi : 0.15s CPU 0.15s WALL ( 20 calls)
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cdiaghg : 6.05s CPU 6.06s WALL ( 33 calls)
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Called by h_psi:
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add_vuspsi : 17.21s CPU 17.24s WALL ( 34 calls)
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General routines
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calbec : 27.24s CPU 27.29s WALL ( 47 calls)
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fft : 2.22s CPU 2.45s WALL ( 220 calls)
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ffts : 0.06s CPU 0.06s WALL ( 27 calls)
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fftw : 14.93s CPU 14.97s WALL ( 12575 calls)
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interpolate : 0.37s CPU 0.45s WALL ( 27 calls)
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davcio : 0.02s CPU 0.03s WALL ( 1 calls)
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Parallel routines
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fft_scatter : 1.46s CPU 1.47s WALL ( 12822 calls)
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PWSCF : 2m51.87s CPU 2m58.83s WALL
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This run was terminated on: 19: 8: 1 23Jul2015
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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