mirror of https://gitlab.com/QEF/q-e.git
311 lines
12 KiB
Plaintext
311 lines
12 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17:11:52
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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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============================================================
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| pseudopotential report for atomic species: 1 |
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| pseudo potential version 7 3 2 |
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------------------------------------------------------------
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| oxygen PBE exchange-corr |
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| z = 8. zv( 1) = 6. exfact = 5.00000 |
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| ifpcor = 0 atomic energy = -31.58351 Ry |
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| index orbital occupation energy |
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| 1 200 2.00 -1.76 |
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| 2 210 4.00 -0.66 |
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| rinner = 0.7000 0.7000 0.7000 |
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| new generation scheme: |
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| nbeta = 4 kkbeta = 519 rcloc = 1.0000 |
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| ibeta l epsilon rcut |
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| 1 0 -1.76 1.20 |
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| 2 0 -0.66 1.20 |
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| 3 1 -1.76 1.20 |
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| 4 1 -0.66 1.20 |
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============================================================
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============================================================
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| pseudopotential report for atomic species: 2 |
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| pseudo potential version 7 3 2 |
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------------------------------------------------------------
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| hydrogen PBE exchange-corr |
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| z = 1. zv( 2) = 1. exfact = 5.00000 |
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| ifpcor = 0 atomic energy = -0.91772 Ry |
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| index orbital occupation energy |
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| 1 100 1.00 -0.48 |
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| rinner = 0.5000 |
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| new generation scheme: |
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| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
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| ibeta l epsilon rcut |
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| 1 0 -0.48 0.80 |
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============================================================
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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) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 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 = PBE (1434)
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celldm(1)= 20.000000 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 ox read from file O_US.van
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by Vanderbilt code, v. 7.3.2
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Using radial grid of 737 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700
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PseudoPot. # 2 for hy read from file H_US.van
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Pseudo is Ultrasoft, Zval = 1.0
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Generated by Vanderbilt code, v. 7.3.2
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Using radial grid of 399 points, 1 beta functions with:
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l(1) = 0
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Q(r) pseudized with 8 coefficients, rinner = 0.500
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atomic species valence mass pseudopotential
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O 6.00 16.00000 ox( 1.00)
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H 1.00 2.00000 hy( 1.00)
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4 Sym.Ops. (no inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 O tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
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2 H tau( 2) = ( 0.5866250 0.4837850 0.5000000 )
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3 H tau( 3) = ( 0.4837850 0.5866250 0.5000000 )
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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 = 1013.2118 ( 67522 G-vectors) FFT grid: ( 64, 64, 64)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.52 Mb ( 8440, 4)
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NL pseudopotentials 1.29 Mb ( 8440, 10)
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Each V/rho on FFT grid 4.00 Mb ( 262144)
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Each G-vector array 0.52 Mb ( 67522)
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G-vector shells 0.01 Mb ( 847)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.03 Mb ( 8440, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 10, 4)
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Arrays for rho mixing 32.00 Mb ( 262144, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.058528
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starting charge 7.99998, renormalised to 8.00000
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negative rho (up, down): 0.585E-01 0.000E+00
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Starting wfc are 6 atomic wfcs
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total cpu time spent up to now is 0.85 secs
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per-process dynamical memory: 35.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 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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negative rho (up, down): 0.650E-01 0.000E+00
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total cpu time spent up to now is 1.39 secs
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total energy = -34.18434469 Ry
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Harris-Foulkes estimate = -34.55111454 Ry
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estimated scf accuracy < 0.50197953 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.27E-03, avg # of iterations = 3.0
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negative rho (up, down): 0.586E-01 0.000E+00
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total cpu time spent up to now is 1.96 secs
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total energy = -34.28244103 Ry
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Harris-Foulkes estimate = -34.53186540 Ry
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estimated scf accuracy < 0.52314676 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.27E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.676E-01 0.000E+00
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total cpu time spent up to now is 2.50 secs
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total energy = -34.39195366 Ry
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Harris-Foulkes estimate = -34.39517455 Ry
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estimated scf accuracy < 0.00668117 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.35E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.661E-01 0.000E+00
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total cpu time spent up to now is 3.04 secs
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total energy = -34.39412440 Ry
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Harris-Foulkes estimate = -34.39448398 Ry
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estimated scf accuracy < 0.00100039 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.25E-05, avg # of iterations = 1.0
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negative rho (up, down): 0.660E-01 0.000E+00
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total cpu time spent up to now is 3.56 secs
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total energy = -34.39412488 Ry
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Harris-Foulkes estimate = -34.39417406 Ry
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estimated scf accuracy < 0.00013505 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.69E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.663E-01 0.000E+00
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total cpu time spent up to now is 4.13 secs
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total energy = -34.39414384 Ry
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Harris-Foulkes estimate = -34.39414433 Ry
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estimated scf accuracy < 0.00000314 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.92E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.663E-01 0.000E+00
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total cpu time spent up to now is 4.68 secs
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total energy = -34.39414367 Ry
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Harris-Foulkes estimate = -34.39414412 Ry
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estimated scf accuracy < 0.00000116 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.45E-08, avg # of iterations = 1.0
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negative rho (up, down): 0.663E-01 0.000E+00
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total cpu time spent up to now is 5.16 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
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-25.5027 -13.6164 -8.8902 -7.2061
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! total energy = -34.39414367 Ry
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Harris-Foulkes estimate = -34.39414373 Ry
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estimated scf accuracy < 0.00000007 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -65.21475085 Ry
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hartree contribution = 34.05228836 Ry
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xc contribution = -8.48033067 Ry
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ewald contribution = 5.24864950 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 = -0.10331473 -0.10331473 0.00000000
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atom 2 type 2 force = 0.11199331 -0.00867858 0.00000000
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atom 3 type 2 force = -0.00867858 0.11199331 0.00000000
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Total force = 0.215832 Total SCF correction = 0.000128
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= 0.85
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0.00001433 -0.00000698 0.00000000 2.11 -1.03 0.00
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-0.00000698 0.00001433 0.00000000 -1.03 2.11 0.00
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0.00000000 0.00000000 -0.00001132 0.00 0.00 -1.66
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Writing output data file pwscf.save
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PWSCF : 6.15s CPU time, 6.42s wall time
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init_run : 0.80s CPU
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electrons : 4.31s CPU
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forces : 0.18s CPU
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stress : 0.73s CPU
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Called by init_run:
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wfcinit : 0.04s CPU
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potinit : 0.26s CPU
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Called by electrons:
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c_bands : 0.62s CPU ( 8 calls, 0.077 s avg)
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sum_band : 0.86s CPU ( 8 calls, 0.107 s avg)
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v_of_rho : 2.04s CPU ( 9 calls, 0.227 s avg)
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newd : 0.64s CPU ( 9 calls, 0.071 s avg)
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mix_rho : 0.23s CPU ( 8 calls, 0.029 s avg)
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Called by c_bands:
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init_us_2 : 0.06s CPU ( 17 calls, 0.004 s avg)
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regterg : 0.57s CPU ( 8 calls, 0.071 s avg)
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Called by *egterg:
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h_psi : 0.51s CPU ( 24 calls, 0.021 s avg)
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s_psi : 0.01s CPU ( 24 calls, 0.001 s avg)
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g_psi : 0.02s CPU ( 15 calls, 0.001 s avg)
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rdiaghg : 0.00s CPU ( 23 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.01s CPU ( 24 calls, 0.000 s avg)
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General routines
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calbec : 0.03s CPU ( 37 calls, 0.001 s avg)
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cft3 : 0.59s CPU ( 116 calls, 0.005 s avg)
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cft3s : 0.40s CPU ( 112 calls, 0.004 s avg)
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davcio : 0.00s CPU ( 8 calls, 0.000 s avg)
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