mirror of https://gitlab.com/QEF/q-e.git
549 lines
23 KiB
Plaintext
549 lines
23 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17: 9:33
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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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WARNING: Pseudopotential # 1 file : Fe.pz-nd-rrkjus.UPF
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WARNING: WFC # 1(4S) IS NOT CORRECTLY NORMALIZED: norm= 0.986614
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WARNING: WFC HAS BEEN NOW 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-08
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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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==============================================================================
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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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==============================================================================
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Starting wfc are 12 atomic + 4 random wfc
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total cpu time spent up to now is 0.66 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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==============================================================================
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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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==============================================================================
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total cpu time spent up to now is 1.28 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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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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==============================================================================
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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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==============================================================================
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total cpu time spent up to now is 1.67 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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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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==============================================================================
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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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==============================================================================
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total cpu time spent up to now is 2.11 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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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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==============================================================================
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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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==============================================================================
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total cpu time spent up to now is 2.68 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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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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==============================================================================
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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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==============================================================================
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total cpu time spent up to now is 3.15 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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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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==============================================================================
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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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==============================================================================
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total cpu time spent up to now is 3.68 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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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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==============================================================================
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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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==============================================================================
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total cpu time spent up to now is 4.07 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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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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==============================================================================
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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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==============================================================================
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total cpu time spent up to now is 4.52 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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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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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412400
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magnetization : 3.062430 0.000000 0.000000
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magnetization/charge: 0.477579 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.062430 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 4.97 secs
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total energy = -55.69968321 Ry
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Harris-Foulkes estimate = -55.69968286 Ry
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estimated scf accuracy < 0.00000054 Ry
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total magnetization = 3.18 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 10 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 6.77E-09, avg # of iterations = 2.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412612
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magnetization : 3.063216 0.000000 0.000000
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magnetization/charge: 0.477686 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.063216 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 5.39 secs
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total energy = -55.69968367 Ry
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Harris-Foulkes estimate = -55.69968335 Ry
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estimated scf accuracy < 0.00000003 Ry
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total magnetization = 3.18 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 11 ecut= 25.00 Ry beta=0.20
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Davidson diagonalization with overlap
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ethr = 4.14E-10, avg # of iterations = 3.6
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412621
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magnetization : 3.063235 0.000000 0.000000
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magnetization/charge: 0.477689 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.063235 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 5.96 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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5.6976 6.4710 11.6774 11.6774 11.9042 13.4681 13.4681 14.6641
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14.6641 14.9256 16.5280 16.5281 38.7457 38.7457 39.4535 39.4535
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k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
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6.3625 7.1447 11.5809 11.6589 12.2028 13.1727 13.6071 14.5300
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14.6022 15.2522 16.1627 16.7005 36.2587 37.2023 37.8445 38.7809
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k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
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7.5615 8.3877 11.6164 11.6487 12.6212 12.6638 13.8659 14.4963
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14.5192 15.5613 15.7135 16.9736 33.8662 35.0496 35.4791 36.6426
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k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
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8.9395 9.9420 11.4571 11.8361 12.3101 13.1164 14.0830 14.4085
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14.7054 15.2277 16.2731 17.3568 31.7404 32.7147 33.1542 34.0016
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k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
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9.8490 10.8064 11.2898 12.1935 12.5753 13.2445 13.6127 15.0878
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15.5268 15.8163 16.8412 18.2393 29.6281 30.1012 31.1488 31.4631
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k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
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9.9296 10.1061 11.8334 12.4095 12.7227 13.1739 14.0665 15.6755
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16.2010 17.3612 18.3362 20.1534 27.4633 27.7465 28.9140 29.0794
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k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
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9.5655 9.5729 11.6859 11.7777 13.4305 13.8866 14.3760 16.5072
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17.0646 17.7257 21.5119 22.9168 25.5707 25.8421 26.8447 27.0459
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k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
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9.2750 9.2750 11.4415 11.4416 14.0747 14.4154 14.4155 17.3223
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17.7665 17.7665 24.4157 24.4157 24.8001 25.5002 25.5002 25.8538
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k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
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6.9745 7.7799 11.3181 11.5671 12.6778 13.2539 13.5301 14.2181
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14.4049 15.7704 16.2903 16.6104 33.9647 35.1499 36.7273 37.6011
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k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
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8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
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14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
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k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
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9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
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14.4649 15.8365 16.9223 17.3636 28.6266 30.1620 32.6051 33.8030
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k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev):
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6.3625 7.1447 11.5809 11.6589 12.2028 13.1727 13.6071 14.5300
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14.6022 15.2522 16.1626 16.7005 36.2587 37.2023 37.8445 38.7809
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k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev):
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7.5615 8.3877 11.6164 11.6487 12.6211 12.6638 13.8660 14.4963
|
|
14.5192 15.5613 15.7135 16.9736 33.8661 35.0496 35.4791 36.6426
|
|
|
|
k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev):
|
|
|
|
8.9395 9.9420 11.4571 11.8361 12.3101 13.1164 14.0830 14.4086
|
|
14.7054 15.2277 16.2731 17.3568 31.7404 32.7147 33.1542 34.0016
|
|
|
|
k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev):
|
|
|
|
9.8490 10.8064 11.2898 12.1935 12.5754 13.2445 13.6126 15.0878
|
|
15.5268 15.8163 16.8412 18.2393 29.6281 30.1012 31.1488 31.4631
|
|
|
|
k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev):
|
|
|
|
9.9296 10.1061 11.8334 12.4094 12.7227 13.1740 14.0665 15.6755
|
|
16.2010 17.3612 18.3362 20.1534 27.4633 27.7465 28.9140 29.0794
|
|
|
|
k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev):
|
|
|
|
9.5654 9.5729 11.6859 11.7776 13.4305 13.8866 14.3760 16.5072
|
|
17.0646 17.7257 21.5120 22.9168 25.5707 25.8421 26.8447 27.0459
|
|
|
|
k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev):
|
|
|
|
6.9745 7.7799 11.3181 11.5671 12.6778 13.2538 13.5301 14.2181
|
|
14.4049 15.7704 16.2902 16.6105 33.9647 35.1499 36.7272 37.6011
|
|
|
|
k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
|
|
14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
|
|
|
|
k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
|
|
|
|
8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
|
|
14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
|
|
|
|
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
|
|
|
|
9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
|
|
14.4649 15.8365 16.9222 17.3636 28.6266 30.1620 32.6051 33.8030
|
|
|
|
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
|
|
|
|
9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
|
|
14.4649 15.8365 16.9223 17.3637 28.6266 30.1620 32.6051 33.8030
|
|
|
|
the Fermi energy is 14.6622 ev
|
|
|
|
! total energy = -55.69968434 Ry
|
|
Harris-Foulkes estimate = -55.69968370 Ry
|
|
estimated scf accuracy < 7.6E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.92935697 Ry
|
|
hartree contribution = 6.13358532 Ry
|
|
xc contribution = -26.12190369 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = 0.00388912 Ry
|
|
|
|
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 3.18 Bohr mag/cell
|
|
|
|
convergence has been achieved in 11 iterations
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 193.22
|
|
0.00131329 0.00000000 0.00000000 193.19 0.00 0.00
|
|
0.00000000 0.00131355 0.00000000 0.00 193.23 0.00
|
|
0.00000000 0.00000000 0.00131355 0.00 0.00 193.23
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 6.35s CPU time, 6.45s wall time
|
|
|
|
init_run : 0.61s CPU
|
|
electrons : 5.30s CPU
|
|
stress : 0.29s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.11s CPU
|
|
potinit : 0.01s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 3.77s CPU ( 11 calls, 0.343 s avg)
|
|
sum_band : 1.15s CPU ( 11 calls, 0.105 s avg)
|
|
v_of_rho : 0.06s CPU ( 12 calls, 0.005 s avg)
|
|
newd : 0.18s CPU ( 12 calls, 0.015 s avg)
|
|
mix_rho : 0.04s CPU ( 11 calls, 0.004 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU ( 528 calls, 0.000 s avg)
|
|
cegterg : 3.64s CPU ( 242 calls, 0.015 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 2.62s CPU ( 871 calls, 0.003 s avg)
|
|
s_psi : 0.07s CPU ( 871 calls, 0.000 s avg)
|
|
g_psi : 0.07s CPU ( 607 calls, 0.000 s avg)
|
|
cdiaghg : 0.57s CPU ( 849 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.08s CPU ( 871 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.08s CPU ( 1135 calls, 0.000 s avg)
|
|
cft3 : 0.13s CPU ( 337 calls, 0.000 s avg)
|
|
cft3s : 2.31s CPU ( 46696 calls, 0.000 s avg)
|
|
interpolate : 0.04s CPU ( 92 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 770 calls, 0.000 s avg)
|
|
|