mirror of https://gitlab.com/QEF/q-e.git
308 lines
11 KiB
Plaintext
308 lines
11 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:36:54
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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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file Ge.pbe-paw_kj.UPF: wavefunction(s) 4S renormalized
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bravais-lattice index = 0
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lattice parameter (a_0) = 1.8897 a.u.
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unit-cell volume = 326.9061 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 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 PBX PBC (1434)
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nstep = 50
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celldm(1)= 1.889726 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) = ( 0.000000 2.893336 2.893336 )
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a(2) = ( 2.893336 0.000000 2.893336 )
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a(3) = ( 2.893336 2.893336 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -0.172811 0.172811 0.172811 )
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b(2) = ( 0.172811 -0.172811 0.172811 )
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b(3) = ( 0.172811 0.172811 -0.172811 )
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PseudoPot. # 1 for Ge read from file Ge.pbe-paw_kj.UPF
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1207 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ge 4.00 72.61000 Ge( 1.00)
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ge tau( 2) = ( 1.4466680 1.4466680 1.4466680 )
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number of k points= 10 gaussian broad. (Ry)= 0.0100 ngauss = 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0216014 0.0216014 0.0216014), wk = 0.0625000
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k( 2) = ( 0.0648041 0.0648041 -0.0216014), wk = 0.1875000
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k( 3) = ( -0.0648041 -0.0648041 0.1080068), wk = 0.1875000
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k( 4) = ( -0.0216014 -0.0216014 0.0648041), wk = 0.1875000
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k( 5) = ( 0.1080068 0.0216014 0.0216014), wk = 0.1875000
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k( 6) = ( -0.0216014 -0.1080068 0.1512095), wk = 0.3750000
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k( 7) = ( 0.0216014 -0.0648041 0.1080068), wk = 0.3750000
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k( 8) = ( -0.1512095 0.0216014 0.0216014), wk = 0.1875000
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k( 9) = ( 0.0648041 0.0648041 0.0648041), wk = 0.0625000
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k( 10) = ( -0.0648041 -0.0648041 0.1944123), wk = 0.1875000
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G cutoff = 7.2365 ( 3839 G-vectors) FFT grid: ( 24, 24, 24)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.06 Mb ( 513, 8)
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NL pseudopotentials 0.13 Mb ( 513, 16)
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Each V/rho on FFT grid 0.21 Mb ( 13824)
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Each G-vector array 0.03 Mb ( 3839)
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G-vector shells 0.03 Mb ( 3839)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.25 Mb ( 513, 32)
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Each subspace H/S matrix 0.02 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
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Arrays for rho mixing 1.69 Mb ( 13824, 8)
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Check: negative/imaginary core charge= -0.000010 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.021245
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starting charge 7.99847, renormalised to 8.00000
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negative rho (up, down): 0.212E-01 0.000E+00
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Starting wfc are 8 atomic wfcs
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total cpu time spent up to now is 0.91 secs
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per-process dynamical memory: 6.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 3.78E-04, avg # of iterations = 1.8
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negative rho (up, down): 0.397E-01 0.000E+00
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total cpu time spent up to now is 1.36 secs
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total energy = -328.23131603 Ry
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Harris-Foulkes estimate = -328.23744553 Ry
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estimated scf accuracy < 0.02941568 Ry
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iteration # 2 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.68E-04, avg # of iterations = 1.0
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negative rho (up, down): 0.463E-01 0.000E+00
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total cpu time spent up to now is 1.66 secs
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total energy = -328.23182834 Ry
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Harris-Foulkes estimate = -328.23201914 Ry
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estimated scf accuracy < 0.00172027 Ry
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iteration # 3 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.15E-05, avg # of iterations = 2.4
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negative rho (up, down): 0.458E-01 0.000E+00
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total cpu time spent up to now is 1.98 secs
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total energy = -328.23190124 Ry
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Harris-Foulkes estimate = -328.23189792 Ry
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estimated scf accuracy < 0.00001237 Ry
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iteration # 4 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.55E-07, avg # of iterations = 3.0
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negative rho (up, down): 0.452E-01 0.000E+00
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total cpu time spent up to now is 2.31 secs
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End of self-consistent calculation
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k = 0.0216 0.0216 0.0216 ( 513 PWs) bands (ev):
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-6.8764 2.7540 4.9213 4.9213 6.0124 8.2131 8.2131 8.5858
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k = 0.0648 0.0648-0.0216 ( 501 PWs) bands (ev):
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-5.9806 -0.2094 2.8443 4.3683 6.6693 8.9757 9.1525 10.7855
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k =-0.0648-0.0648 0.1080 ( 492 PWs) bands (ev):
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-5.0474 -2.0033 2.7174 3.6022 6.4776 8.7824 9.6776 12.3241
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k =-0.0216-0.0216 0.0648 ( 498 PWs) bands (ev):
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-6.4116 1.0176 3.8035 3.9039 7.0576 7.6963 9.7150 10.0130
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k = 0.1080 0.0216 0.0216 ( 490 PWs) bands (ev):
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-5.5031 -0.7999 2.5790 3.0186 6.5570 7.8587 10.8642 11.5348
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k =-0.0216-0.1080 0.1512 ( 494 PWs) bands (ev):
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-4.1073 -2.6353 1.3966 2.3768 7.5093 9.3289 10.2822 12.0930
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k = 0.0216-0.0648 0.1080 ( 494 PWs) bands (ev):
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-5.1638 -1.4675 1.9258 3.2882 7.5387 8.6174 10.1160 11.2502
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k =-0.1512 0.0216 0.0216 ( 486 PWs) bands (ev):
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-4.2036 -2.5748 1.9317 2.5448 6.2053 7.2026 12.8216 13.2749
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k = 0.0648 0.0648 0.0648 ( 492 PWs) bands (ev):
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-5.6246 -1.2495 4.0525 4.0525 5.3609 9.0088 9.0088 12.4684
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k =-0.0648-0.0648 0.1944 ( 495 PWs) bands (ev):
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-4.6006 -2.1915 1.3708 3.3001 6.8247 10.0928 10.8038 11.8077
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the Fermi energy is 5.0365 ev
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! total energy = -328.23190975 Ry
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Harris-Foulkes estimate = -328.23190994 Ry
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estimated scf accuracy < 0.00000013 Ry
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total all-electron energy = -8395.996669 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.98590446 Ry
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hartree contribution = 1.21042733 Ry
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xc contribution = -32.27011269 Ry
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ewald contribution = -15.76351191 Ry
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one-center paw contrib. = -286.39465729 Ry
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smearing contrib. (-TS) = 0.00004035 Ry
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convergence has been achieved in 4 iterations
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Forces acting on atoms (Ry/au):
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negative rho (up, down): 0.452E-01 0.000E+00
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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entering subroutine stress ...
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negative rho (up, down): 0.452E-01 0.000E+00
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total stress (Ry/bohr**3) (kbar) P= -0.74
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-0.00000506 0.00000000 0.00000000 -0.74 0.00 0.00
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0.00000000 -0.00000506 0.00000000 0.00 -0.74 0.00
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0.00000000 0.00000000 -0.00000506 0.00 0.00 -0.74
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BFGS Geometry Optimization
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bfgs converged in 1 scf cycles and 0 bfgs steps
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(criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
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End of BFGS Geometry Optimization
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Final enthalpy = -328.2319097500 Ry
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new unit-cell volume = 326.90615 a.u.^3 ( 48.44249 Ang^3 )
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CELL_PARAMETERS (alat)
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0.000000000 2.893335939 2.893335939
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2.893335939 0.000000000 2.893335939
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2.893335939 2.893335939 0.000000000
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ATOMIC_POSITIONS (crystal)
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Ge 0.000000000 0.000000000 0.000000000
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Ge 0.250000000 0.250000000 0.250000000
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Writing output data file pwscf.save
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PWSCF : 3.04s CPU time, 3.12s wall time
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init_run : 0.66s CPU
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electrons : 1.40s CPU
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forces : 0.22s CPU
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stress : 0.42s CPU
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Called by init_run:
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wfcinit : 0.04s CPU
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potinit : 0.23s CPU
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Called by electrons:
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c_bands : 0.54s CPU ( 5 calls, 0.109 s avg)
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sum_band : 0.13s CPU ( 5 calls, 0.027 s avg)
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v_of_rho : 0.05s CPU ( 5 calls, 0.011 s avg)
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newd : 0.02s CPU ( 5 calls, 0.005 s avg)
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mix_rho : 0.03s CPU ( 5 calls, 0.005 s avg)
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Called by c_bands:
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init_us_2 : 0.02s CPU ( 130 calls, 0.000 s avg)
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cegterg : 0.52s CPU ( 50 calls, 0.010 s avg)
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Called by *egterg:
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h_psi : 0.47s CPU ( 172 calls, 0.003 s avg)
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s_psi : 0.01s CPU ( 172 calls, 0.000 s avg)
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g_psi : 0.01s CPU ( 112 calls, 0.000 s avg)
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cdiaghg : 0.02s CPU ( 152 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.01s CPU ( 172 calls, 0.000 s avg)
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General routines
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calbec : 0.02s CPU ( 242 calls, 0.000 s avg)
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cft3 : 0.03s CPU ( 87 calls, 0.000 s avg)
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cft3s : 0.48s CPU ( 2482 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 180 calls, 0.000 s avg)
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PAW routines
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PAW_pot : 0.79s CPU ( 5 calls, 0.158 s avg)
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PAW_ddot : 0.02s CPU ( 12 calls, 0.002 s avg)
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PAW_symme : 0.00s CPU ( 6 calls, 0.000 s avg)
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