mirror of https://gitlab.com/QEF/q-e.git
219 lines
8.3 KiB
Plaintext
219 lines
8.3 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:38: 7
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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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bravais-lattice index = 2
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lattice parameter (a_0) = 10.2000 a.u.
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unit-cell volume = 265.3020 (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= 4
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 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 = 'PZ' (1100)
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celldm(1)= 10.200000 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) = ( -0.500000 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/a_0)
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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 Si read from file Si.bhs
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Pseudo is Norm-conserving, Zval = 4.0
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From published tables, or generated by old fitcar code (analytical format)
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 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 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 2
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
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k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
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G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
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NL pseudopotentials 0.02 Mb ( 186, 8)
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Each V/rho on FFT grid 0.06 Mb ( 4096)
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Each G-vector array 0.01 Mb ( 1459)
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G-vector shells 0.00 Mb ( 43)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.05 Mb ( 186, 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 ( 8, 4)
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Arrays for rho mixing 0.50 Mb ( 4096, 8)
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Initial potential from superposition of free atoms
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starting charge 7.99900, renormalised to 8.00000
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Starting wfc are 18 atomic wfcs
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total cpu time spent up to now is 0.06 secs
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per-process dynamical memory: 1.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 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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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 = 7.98E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.07 secs
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total energy = -15.83638829 Ry
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Harris-Foulkes estimate = -15.85759061 Ry
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estimated scf accuracy < 0.06473318 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.09E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.07 secs
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total energy = -15.83927737 Ry
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Harris-Foulkes estimate = -15.83963442 Ry
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estimated scf accuracy < 0.00243015 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.04E-05, avg # of iterations = 2.5
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total cpu time spent up to now is 0.08 secs
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total energy = -15.83975361 Ry
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Harris-Foulkes estimate = -15.83977489 Ry
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estimated scf accuracy < 0.00006132 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.66E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.08 secs
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total energy = -15.83976433 Ry
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Harris-Foulkes estimate = -15.83976583 Ry
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estimated scf accuracy < 0.00000393 Ry
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iteration # 5 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.92E-08, avg # of iterations = 2.5
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52 2.000000 -2.000000 -2.000000 -0.243335E-19 0.133667E-02
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53 2.000000 2.000000 -2.000000 0.875101E-19 -0.133667E-02
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54 -2.000000 -2.000000 -2.000000 0.859657E-19 -0.133667E-02
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55 2.000000 -2.000000 2.000000 0.000000E+00 -0.133667E-02
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56 -2.000000 2.000000 -2.000000 0.000000E+00 0.133667E-02
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57 2.000000 2.000000 2.000000 0.859657E-19 0.133667E-02
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58 -2.000000 -2.000000 2.000000 0.875101E-19 0.133667E-02
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59 -2.000000 2.000000 2.000000 -0.243335E-19 -0.133667E-02
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total cpu time spent up to now is 0.09 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
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-4.9627 2.3059 5.4686 5.4686
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k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
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-3.0107 -0.1465 2.6235 3.9834
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! total energy = -15.83976497 Ry
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Harris-Foulkes estimate = -15.83976499 Ry
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estimated scf accuracy < 0.00000004 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.78714192 Ry
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hartree contribution = 1.08788600 Ry
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xc contribution = -4.81503431 Ry
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ewald contribution = -16.89975858 Ry
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convergence has been achieved in 5 iterations
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= -54.09
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-0.00036772 0.00000000 0.00000000 -54.09 0.00 0.00
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0.00000000 -0.00036772 0.00000000 0.00 -54.09 0.00
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0.00000000 0.00000000 -0.00036772 0.00 0.00 -54.09
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Writing output data file pwscf.save
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PWSCF : 0.15s CPU time, 0.16s wall time
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init_run : 0.03s CPU
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electrons : 0.03s CPU
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stress : 0.00s CPU
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Called by init_run:
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wfcinit : 0.00s CPU
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potinit : 0.00s CPU
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Called by electrons:
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c_bands : 0.02s CPU ( 6 calls, 0.003 s avg)
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sum_band : 0.01s CPU ( 6 calls, 0.001 s avg)
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v_of_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
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mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg)
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cegterg : 0.02s CPU ( 12 calls, 0.002 s avg)
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Called by *egterg:
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h_psi : 0.02s CPU ( 36 calls, 0.000 s avg)
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g_psi : 0.00s CPU ( 22 calls, 0.000 s avg)
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cdiaghg : 0.00s CPU ( 32 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 36 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 38 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 22 calls, 0.000 s avg)
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cft3s : 0.02s CPU ( 360 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 40 calls, 0.000 s avg)
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