mirror of https://gitlab.com/QEF/q-e.git
530 lines
23 KiB
Plaintext
530 lines
23 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:35:14
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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 Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Generating pointlists ...
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new r_m : 0.3572
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bravais-lattice index = 3
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lattice parameter (a_0) = 5.2170 a.u.
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unit-cell volume = 70.9958 (a.u.)^3
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number of atoms/cell = 1
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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= 16
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kinetic-energy cutoff = 25.0000 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 = 0.2000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 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 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 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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Fe 8.00 55.84700 Fe( 1.00)
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16 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 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 22 gaussian broad. (Ry)= 0.0500 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270
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k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541
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k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541
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k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541
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k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541
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k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541
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k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541
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k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811
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k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270
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k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541
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k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541
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k( 12) = ( 0.1875000 0.0625000 0.0625000), wk = 0.0270270
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k( 13) = ( 0.3125000 0.0625000 0.0625000), wk = 0.0270270
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k( 14) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0270270
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k( 15) = ( 0.5625000 0.0625000 0.0625000), wk = 0.0270270
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k( 16) = ( 0.6875000 0.0625000 0.0625000), wk = 0.0270270
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k( 17) = ( 0.8125000 0.0625000 0.0625000), wk = 0.0270270
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k( 18) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0540541
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k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541
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k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541
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k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541
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k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541
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G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24)
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G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.08 Mb ( 312, 16)
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NL pseudopotentials 0.04 Mb ( 156, 18)
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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 ( 3367)
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G-vector shells 0.00 Mb ( 64)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.30 Mb ( 312, 64)
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Each subspace H/S matrix 0.06 Mb ( 64, 64)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 16)
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Arrays for rho mixing 1.69 Mb ( 13824, 8)
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Check: negative/imaginary core charge= -0.000013 0.000000
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Initial potential from superposition of free atoms
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starting charge 7.99953, renormalised to 8.00000
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constraint energy (Ryd) = 0.00000000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.664635
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magnetization : 3.332318 0.000000 0.000000
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magnetization/charge: 0.500000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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Starting wfc are 12 atomic + 4 random wfc
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total cpu time spent up to now is 0.65 secs
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per-process dynamical memory: 9.0 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.3
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constraint energy (Ryd) = 0.00000000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.573198
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magnetization : 3.219577 0.000000 0.000000
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magnetization/charge: 0.489804 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.219577 90.000000 0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 1.26 secs
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total energy = -55.69282469 Ry
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Harris-Foulkes estimate = -55.74047916 Ry
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estimated scf accuracy < 0.20220538 Ry
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total magnetization = 2.96 0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.96 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 2.53E-03, avg # of iterations = 1.0
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constraint energy (Ryd) = 0.00000000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.450784
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magnetization : 3.068257 0.000000 0.000000
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magnetization/charge: 0.475641 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.068257 90.000000 0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 1.64 secs
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total energy = -55.68005815 Ry
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Harris-Foulkes estimate = -55.70228344 Ry
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estimated scf accuracy < 0.06290855 Ry
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total magnetization = 3.05 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.05 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 7.86E-04, avg # of iterations = 2.0
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constraint energy (Ryd) = 0.00000000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.431606
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magnetization : 3.032620 0.000000 0.000000
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magnetization/charge: 0.471518 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.032620 90.000000 0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 2.09 secs
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total energy = -55.69823091 Ry
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Harris-Foulkes estimate = -55.69347498 Ry
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estimated scf accuracy < 0.00283656 Ry
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total magnetization = 3.15 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.15 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 3.55E-05, avg # of iterations = 3.7
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constraint energy (Ryd) = 0.00000000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.404670
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magnetization : 2.995707 0.000000 0.000000
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magnetization/charge: 0.467738 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 2.995707 90.000000 0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 2.66 secs
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total energy = -55.69938139 Ry
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Harris-Foulkes estimate = -55.69891335 Ry
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estimated scf accuracy < 0.00071561 Ry
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total magnetization = 3.12 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.12 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 8.95E-06, avg # of iterations = 2.3
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constraint energy (Ryd) = 0.00000000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.413943
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magnetization : 3.018602 0.000000 0.000000
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magnetization/charge: 0.470631 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.018602 90.000000 0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 3.12 secs
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total energy = -55.69965000 Ry
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Harris-Foulkes estimate = -55.69965759 Ry
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estimated scf accuracy < 0.00004735 Ry
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total magnetization = 3.13 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.13 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 5.92E-07, avg # of iterations = 3.1
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constraint energy (Ryd) = 0.00000000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.415233
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magnetization : 3.027304 0.000000 0.000000
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magnetization/charge: 0.471893 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.027304 90.000000 0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 3.64 secs
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total energy = -55.69967480 Ry
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Harris-Foulkes estimate = -55.69967447 Ry
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estimated scf accuracy < 0.00001979 Ry
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total magnetization = 3.14 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.14 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 2.47E-07, avg # of iterations = 1.0
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constraint energy (Ryd) = 0.00000000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412032
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magnetization : 3.056082 0.000000 0.000000
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magnetization/charge: 0.476617 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.056082 90.000000 0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 4.03 secs
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total energy = -55.69966537 Ry
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Harris-Foulkes estimate = -55.69967666 Ry
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estimated scf accuracy < 0.00001131 Ry
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total magnetization = 3.15 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.15 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.41E-07, avg # of iterations = 2.0
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constraint energy (Ryd) = 0.00000000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412006
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magnetization : 3.064265 0.000000 0.000000
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magnetization/charge: 0.477895 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.064265 90.000000 0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 4.47 secs
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total energy = -55.69968182 Ry
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Harris-Foulkes estimate = -55.69968209 Ry
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estimated scf accuracy < 0.00000151 Ry
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total magnetization = 3.17 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.17 Bohr mag/cell
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lambda = 1.00 Ry
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iteration # 9 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 1.89E-08, avg # of iterations = 2.5
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constraint energy (Ryd) = 0.00000000
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80 -2.000000 -2.000000 -2.000000 -0.247701E-02 0.149054E-18
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81 2.000000 -2.000000 -2.000000 -0.247701E-02 0.298995E-18
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82 -2.000000 2.000000 -2.000000 -0.247701E-02 -0.952831E-19
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83 -2.000000 -2.000000 2.000000 -0.247701E-02 -0.369495E-18
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84 2.000000 2.000000 -2.000000 -0.247701E-02 -0.229754E-18
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85 2.000000 -2.000000 2.000000 -0.247701E-02 0.352482E-18
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86 -2.000000 2.000000 2.000000 -0.247701E-02 0.557159E-19
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87 2.000000 2.000000 2.000000 -0.247701E-02 0.815358E-19
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412949
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magnetization : 3.064514 0.000000 0.000000
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magnetization/charge: 0.477863 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.064514 90.000000 0.000000
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constrained theta [deg] : 90.000000
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==============================================================================
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total cpu time spent up to now is 4.91 secs
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End of self-consistent calculation
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k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
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5.6980 6.4704 11.6738 11.6739 11.9006 13.4640 13.4641 14.6616
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14.6616 14.9231 16.5261 16.5262 38.7461 38.7462 39.4530 39.4531
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k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
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6.3628 7.1442 11.5774 11.6554 12.1991 13.1688 13.6030 14.5276
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14.5998 15.2496 16.1608 16.6985 36.2587 37.2017 37.8446 38.7802
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k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
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7.5617 8.3872 11.6130 11.6453 12.6174 12.6601 13.8619 14.4941
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14.5168 15.5594 15.7109 16.9717 33.8658 35.0487 35.4789 36.6418
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k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
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8.9392 9.9414 11.4539 11.8328 12.3066 13.1125 14.0812 14.4049
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14.7031 15.2255 16.2704 17.3549 31.7397 32.7143 33.1531 34.0007
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k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
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9.8478 10.8034 11.2890 12.1900 12.5718 13.2431 13.6087 15.0854
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15.5244 15.8139 16.8385 18.2376 29.6272 30.1006 31.1476 31.4620
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k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
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9.9276 10.1034 11.8324 12.4081 12.7191 13.1703 14.0624 15.6731
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16.1985 17.3584 18.3349 20.1521 27.4626 27.7460 28.9128 29.0784
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k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
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9.5629 9.5705 11.6847 11.7764 13.4267 13.8827 14.3718 16.5047
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17.0620 17.7229 21.5113 22.9158 25.5703 25.8418 26.8438 27.0450
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k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
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9.2725 9.2726 11.4403 11.4404 14.0707 14.4112 14.4113 17.3196
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17.7636 17.7637 24.4156 24.4156 24.8001 25.4994 25.4994 25.8530
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k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
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6.9747 7.7794 11.3147 11.5638 12.6741 13.2499 13.5261 14.2157
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14.4027 15.7678 16.2882 16.6085 33.9643 35.1490 36.7275 37.6005
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k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
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8.0238 8.9271 11.1711 11.5466 13.0241 13.2334 13.7462 14.0169
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14.1892 16.0432 16.3811 16.8470 31.1765 32.5555 34.9136 35.9052
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k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
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9.1033 10.3054 11.1842 11.5399 12.8485 13.6944 13.7918 14.1412
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14.4615 15.8343 16.9197 17.3616 28.6257 30.1608 32.6048 33.8021
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k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev):
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6.3628 7.1442 11.5774 11.6554 12.1992 13.1688 13.6029 14.5276
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14.5997 15.2496 16.1608 16.6985 36.2587 37.2017 37.8446 38.7803
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k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev):
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7.5617 8.3872 11.6130 11.6453 12.6174 12.6602 13.8618 14.4941
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|
14.5168 15.5594 15.7110 16.9716 33.8658 35.0487 35.4789 36.6418
|
|
|
|
k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev):
|
|
|
|
8.9392 9.9414 11.4539 11.8328 12.3066 13.1126 14.0813 14.4048
|
|
14.7031 15.2255 16.2705 17.3548 31.7397 32.7142 33.1531 34.0006
|
|
|
|
k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
9.8478 10.8035 11.2890 12.1900 12.5718 13.2431 13.6087 15.0854
|
|
15.5244 15.8138 16.8386 18.2375 29.6272 30.1006 31.1477 31.4620
|
|
|
|
k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev):
|
|
|
|
9.9275 10.1034 11.8324 12.4082 12.7191 13.1702 14.0624 15.6731
|
|
16.1985 17.3584 18.3348 20.1521 27.4626 27.7460 28.9128 29.0784
|
|
|
|
k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.5630 9.5705 11.6847 11.7764 13.4267 13.8826 14.3719 16.5047
|
|
17.0619 17.7229 21.5113 22.9158 25.5703 25.8418 26.8438 27.0450
|
|
|
|
k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev):
|
|
|
|
6.9747 7.7794 11.3147 11.5638 12.6741 13.2499 13.5260 14.2157
|
|
14.4026 15.7679 16.2883 16.6085 33.9643 35.1490 36.7274 37.6005
|
|
|
|
k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9271 11.1711 11.5465 13.0241 13.2334 13.7462 14.0169
|
|
14.1891 16.0432 16.3811 16.8470 31.1765 32.5555 34.9137 35.9052
|
|
|
|
k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9271 11.1711 11.5465 13.0242 13.2334 13.7461 14.0169
|
|
14.1892 16.0433 16.3811 16.8469 31.1765 32.5555 34.9136 35.9052
|
|
|
|
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.1033 10.3054 11.1842 11.5398 12.8485 13.6945 13.7918 14.1412
|
|
14.4615 15.8343 16.9197 17.3616 28.6257 30.1608 32.6048 33.8021
|
|
|
|
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.1033 10.3054 11.1842 11.5399 12.8485 13.6945 13.7918 14.1412
|
|
14.4614 15.8343 16.9197 17.3616 28.6257 30.1608 32.6048 33.8021
|
|
|
|
the Fermi energy is 14.6594 ev
|
|
|
|
! total energy = -55.69968407 Ry
|
|
Harris-Foulkes estimate = -55.69968286 Ry
|
|
estimated scf accuracy < 0.00000054 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.92839923 Ry
|
|
hartree contribution = 6.13558485 Ry
|
|
xc contribution = -26.12293982 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = 0.00388373 Ry
|
|
|
|
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 3.18 Bohr mag/cell
|
|
lambda = 1.00 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 5.00s CPU time, 5.10s wall time
|
|
|
|
init_run : 0.60s CPU
|
|
electrons : 4.26s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.11s CPU
|
|
potinit : 0.01s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 3.03s CPU ( 9 calls, 0.337 s avg)
|
|
sum_band : 0.93s CPU ( 9 calls, 0.104 s avg)
|
|
v_of_rho : 0.06s CPU ( 10 calls, 0.006 s avg)
|
|
newd : 0.15s CPU ( 10 calls, 0.015 s avg)
|
|
mix_rho : 0.03s CPU ( 9 calls, 0.004 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU ( 418 calls, 0.000 s avg)
|
|
cegterg : 2.91s CPU ( 198 calls, 0.015 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 2.12s CPU ( 705 calls, 0.003 s avg)
|
|
s_psi : 0.07s CPU ( 705 calls, 0.000 s avg)
|
|
g_psi : 0.06s CPU ( 485 calls, 0.000 s avg)
|
|
cdiaghg : 0.45s CPU ( 683 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.06s CPU ( 705 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU ( 903 calls, 0.000 s avg)
|
|
cft3 : 0.09s CPU ( 272 calls, 0.000 s avg)
|
|
cft3s : 1.89s CPU ( 38188 calls, 0.000 s avg)
|
|
interpolate : 0.03s CPU ( 76 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 616 calls, 0.000 s avg)
|
|
|