mirror of https://gitlab.com/QEF/q-e.git
272 lines
11 KiB
Plaintext
272 lines
11 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:33:21
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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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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Waiting for input...
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gamma-point specific algorithms are used
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bravais-lattice index = 1
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lattice parameter (a_0) = 8.0000 a.u.
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unit-cell volume = 512.0000 (a.u.)^3
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number of atoms/cell = 10
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number of atomic types = 2
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number of electrons = 22.00
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number of Kohn-Sham states= 11
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 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 = SLA PW TPSS TPSS (1476)
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celldm(1)= 8.000000 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 a_0)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for H read from file H.tpss-mt.UPF
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1263 points, 0 beta functions with:
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PseudoPot. # 2 for C read from file C.tpss-mt.UPF
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Pseudo is Norm-conserving, 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 1983 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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H 1.00 1.00783 H ( 1.00)
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C 4.00 12.00000 C ( 1.00)
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No symmetry!
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Cartesian axes
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site n. atom positions (a_0 units)
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1 H tau( 1) = ( -0.3396188 -0.3072775 0.2952175 )
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2 H tau( 2) = ( -0.3641150 0.3114112 0.1191170 )
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3 H tau( 3) = ( 0.2545363 -0.3380175 -0.1311087 )
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4 H tau( 4) = ( 0.3886387 -0.2037337 0.2366638 )
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5 H tau( 5) = ( 0.3060188 0.3298075 0.0415838 )
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6 H tau( 6) = ( 0.1176044 0.2002337 -0.3229712 )
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7 C tau( 7) = ( -0.1518812 -0.1636275 0.1645763 )
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8 C tau( 8) = ( -0.1701575 0.1457675 0.1031486 )
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9 C tau( 9) = ( 0.1935900 -0.1791975 0.0638284 )
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10 C tau( 10) = ( 0.1368550 0.1713513 -0.0621193 )
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number of k points= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 194.5367 ( 5682 G-vectors) FFT grid: ( 30, 30, 30)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.11 Mb ( 683, 11)
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NL pseudopotentials 0.04 Mb ( 683, 4)
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Each V/rho on FFT grid 0.41 Mb ( 27000)
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Each G-vector array 0.04 Mb ( 5682)
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G-vector shells 0.00 Mb ( 164)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.23 Mb ( 683, 44)
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Each subspace H/S matrix 0.01 Mb ( 44, 44)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 11)
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Arrays for rho mixing 3.30 Mb ( 27000, 8)
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Initial potential from superposition of free atoms
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starting charge 21.99977, renormalised to 22.00000
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Starting wfc are 22 atomic wfcs
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total cpu time spent up to now is 0.28 secs
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per-process dynamical memory: 6.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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Warning: cannot save meta-gga kinetic terms: not implemented.
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total cpu time spent up to now is 0.42 secs
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total energy = -51.78293800 Ry
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Harris-Foulkes estimate = -51.88409716 Ry
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estimated scf accuracy < 3.10433795 Ry
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iteration # 2 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.0
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Warning: cannot save meta-gga kinetic terms: not implemented.
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total cpu time spent up to now is 0.53 secs
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total energy = -51.91358444 Ry
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Harris-Foulkes estimate = -51.93181258 Ry
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estimated scf accuracy < 0.30910947 Ry
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iteration # 3 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.41E-03, avg # of iterations = 2.0
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Warning: cannot save meta-gga kinetic terms: not implemented.
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total cpu time spent up to now is 0.67 secs
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total energy = -51.94351456 Ry
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Harris-Foulkes estimate = -51.95251078 Ry
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estimated scf accuracy < 0.03877186 Ry
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iteration # 4 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.76E-04, avg # of iterations = 2.0
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Warning: cannot save meta-gga kinetic terms: not implemented.
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total cpu time spent up to now is 0.80 secs
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total energy = -51.94877233 Ry
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Harris-Foulkes estimate = -51.94892146 Ry
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estimated scf accuracy < 0.00074292 Ry
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iteration # 5 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.38E-06, avg # of iterations = 3.0
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Warning: cannot save meta-gga kinetic terms: not implemented.
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total cpu time spent up to now is 0.94 secs
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total energy = -51.94895418 Ry
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Harris-Foulkes estimate = -51.94897148 Ry
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estimated scf accuracy < 0.00014188 Ry
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iteration # 6 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.45E-07, avg # of iterations = 3.0
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Warning: cannot save meta-gga kinetic terms: not implemented.
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total cpu time spent up to now is 1.09 secs
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total energy = -51.94896462 Ry
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Harris-Foulkes estimate = -51.94899359 Ry
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estimated scf accuracy < 0.00011748 Ry
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iteration # 7 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.34E-07, avg # of iterations = 3.0
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Warning: cannot save meta-gga kinetic terms: not implemented.
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total cpu time spent up to now is 1.22 secs
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total energy = -51.94897434 Ry
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Harris-Foulkes estimate = -51.94897513 Ry
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estimated scf accuracy < 0.00000427 Ry
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iteration # 8 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.94E-08, avg # of iterations = 3.0
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87 2.000000 -2.000000 -2.000000 -0.126277E-02 -0.284817E-03
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88 2.000000 -2.000000 2.000000 0.221031E-03 0.525465E-03
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89 2.000000 2.000000 -2.000000 0.791726E-03 -0.656535E-03
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90 2.000000 2.000000 2.000000 0.191771E-03 -0.768425E-03
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total cpu time spent up to now is 1.35 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 683 PWs) bands (ev):
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-16.0447 -10.0090 -9.5472 -7.9890 -4.9924 -4.1286 -3.5507 -2.6531
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-1.4013 -1.1572 0.4485
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! total energy = -51.94897534 Ry
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Harris-Foulkes estimate = -51.94897541 Ry
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estimated scf accuracy < 0.00000041 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -33.02744095 Ry
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hartree contribution = 24.10031525 Ry
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xc contribution = -18.36712010 Ry
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ewald contribution = -24.65472953 Ry
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convergence has been achieved in 8 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = 0.09757634 0.00963712 -0.03184016
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atom 2 type 1 force = 0.00962257 -0.00778389 0.00125317
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atom 3 type 1 force = -0.01775239 0.01459015 -0.01889584
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atom 4 type 1 force = -0.06653927 0.02241435 0.00418652
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atom 5 type 1 force = -0.00016651 0.00780717 0.00203376
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atom 6 type 1 force = -0.00360629 -0.01354863 -0.01506266
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atom 7 type 2 force = -0.04067759 -0.08625650 0.11665125
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atom 8 type 2 force = -0.01252152 0.09556040 0.01173775
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atom 9 type 2 force = 0.02552645 -0.02973626 -0.05883797
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atom 10 type 2 force = 0.00853821 -0.01268391 -0.01122582
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Total force = 0.233645 Total SCF correction = 0.000605
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entering subroutine stress ...
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Message from routine stress:
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Meta-GGA and stress not implemented
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Writing output data file pwscf.save
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Warning: cannot save meta-gga kinetic terms: not implemented.
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PWSCF : 1.41s CPU time, 1.48s wall time
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init_run : 0.24s CPU
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electrons : 1.08s CPU
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forces : 0.01s CPU
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Called by init_run:
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wfcinit : 0.04s CPU
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potinit : 0.07s CPU
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Called by electrons:
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c_bands : 0.45s CPU ( 8 calls, 0.056 s avg)
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sum_band : 0.10s CPU ( 8 calls, 0.012 s avg)
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v_of_rho : 0.54s CPU ( 9 calls, 0.060 s avg)
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mix_rho : 0.02s CPU ( 8 calls, 0.003 s avg)
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 17 calls, 0.000 s avg)
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regterg : 0.44s CPU ( 8 calls, 0.056 s avg)
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Called by *egterg:
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h_psi : 0.46s CPU ( 28 calls, 0.017 s avg)
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g_psi : 0.00s CPU ( 19 calls, 0.000 s avg)
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rdiaghg : 0.01s CPU ( 27 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 28 calls, 0.000 s avg)
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h_psi_meta : 0.35s CPU ( 28 calls, 0.012 s avg)
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General routines
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calbec : 0.00s CPU ( 32 calls, 0.000 s avg)
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cft3 : 0.07s CPU ( 108 calls, 0.001 s avg)
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cft3s : 0.48s CPU ( 1312 calls, 0.000 s avg)
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interpolate : 0.00s CPU ( 9 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 8 calls, 0.000 s avg)
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