mirror of https://gitlab.com/QEF/q-e.git
829 lines
30 KiB
Plaintext
829 lines
30 KiB
Plaintext
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Program PWSCF v.6.5Max starts on 1Dec2019 at 15:57:17
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Waiting for input...
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Reading input from standard input
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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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file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Found symmetry operation: I + ( -0.5000 -0.5000 -0.5000)
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This is a supercell, fractional translations are disabled
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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 601 293 101 11123 3911 799
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bravais-lattice index = 0
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 141.9916 (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 = 32.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 35.0000 Ry
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charge density cutoff = 280.0000 Ry
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convergence threshold = 1.0E-14
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PSX PSC
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( 1 4 10 8 0 0 0)
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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 alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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../../pseudo/Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF
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MD5 check sum: e30d5f36a6f0cb983ee41abee56170da
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Pseudo is Projector augmented-wave + core cor, Zval = 16.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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Using radial grid of 1191 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 16.00 55.84500 Fe( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Fe 0.500
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Simplified LDA+U calculation (l_max = 2) with parameters (eV):
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atomic species L U alpha J0 beta
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Fe 2 2.0000 0.0000 0.0000 0.0000
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Fe tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
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number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.3750000
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k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
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k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
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Dense grid: 11123 G-vectors FFT dimensions: ( 27, 27, 27)
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Smooth grid: 3911 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 47.87 MB
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
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Check: negative core charge= -0.000021
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Initial potential from superposition of free atoms
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starting charge 31.99919, renormalised to 32.00000
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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
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spin 1
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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spin 2
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eigenvalues:
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0.200 0.200 0.200 0.200 0.200
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atomic mag. moment = 4.000000
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atom 2 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
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spin 1
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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spin 2
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eigenvalues:
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0.200 0.200 0.200 0.200 0.200
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.200 0.000 0.000 0.000 0.000
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0.000 0.200 0.000 0.000 0.000
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0.000 0.000 0.200 0.000 0.000
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0.000 0.000 0.000 0.200 0.000
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0.000 0.000 0.000 0.000 0.200
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atomic mag. moment = 4.000000
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N of occupied +U levels = 12.000000
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfcs are 20 randomized atomic wfcs
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Checking if some PAW data can be deallocated...
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total cpu time spent up to now is 1.5 secs
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Self-consistent Calculation
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iteration # 1 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.5
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] (up, down, total) = 4.55183 1.95428 6.50611
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spin 1
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eigenvalues:
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0.905 0.905 0.905 0.918 0.918
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eigenvectors:
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0.000 0.000 0.000 0.062 0.938
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0.126 0.181 0.693 0.000 0.000
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0.280 0.413 0.307 0.000 0.000
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0.000 0.000 0.000 0.938 0.062
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0.594 0.406 0.000 0.000 0.000
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occupations:
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0.918 -0.000 -0.000 0.000 0.000
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-0.000 0.905 -0.000 0.000 0.000
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-0.000 -0.000 0.905 0.000 0.000
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0.000 0.000 0.000 0.918 -0.000
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0.000 0.000 0.000 -0.000 0.905
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spin 2
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eigenvalues:
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0.364 0.364 0.409 0.409 0.409
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eigenvectors:
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0.068 0.932 0.000 0.000 0.000
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0.000 0.000 0.115 0.090 0.795
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0.000 0.000 0.302 0.499 0.199
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0.932 0.068 0.000 0.000 0.000
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0.000 0.000 0.583 0.411 0.006
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occupations:
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0.364 -0.000 -0.000 0.000 0.000
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-0.000 0.409 -0.000 0.000 0.000
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-0.000 -0.000 0.409 0.000 0.000
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0.000 0.000 0.000 0.364 -0.000
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0.000 0.000 0.000 -0.000 0.409
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atomic mag. moment = 2.597548
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atom 2 Tr[ns(na)] (up, down, total) = 4.55210 1.96892 6.52102
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spin 1
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eigenvalues:
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0.905 0.905 0.905 0.918 0.918
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eigenvectors:
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0.000 0.000 0.000 0.072 0.928
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0.134 0.189 0.677 0.000 0.000
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0.284 0.392 0.323 0.000 0.000
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0.000 0.000 0.000 0.928 0.072
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0.582 0.418 0.000 0.000 0.000
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occupations:
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0.918 -0.000 -0.000 0.000 0.000
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-0.000 0.905 -0.000 0.000 0.000
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-0.000 -0.000 0.905 0.000 0.000
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0.000 0.000 0.000 0.918 -0.000
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0.000 0.000 0.000 -0.000 0.905
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spin 2
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eigenvalues:
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0.364 0.364 0.414 0.414 0.414
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eigenvectors:
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0.223 0.777 0.000 0.000 0.000
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0.000 0.000 0.123 0.064 0.813
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0.000 0.000 0.344 0.478 0.179
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0.777 0.223 0.000 0.000 0.000
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0.000 0.000 0.533 0.458 0.009
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occupations:
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0.364 -0.000 -0.000 0.000 0.000
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-0.000 0.414 -0.000 0.000 0.000
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-0.000 -0.000 0.414 0.000 0.000
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0.000 0.000 0.000 0.364 -0.000
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0.000 0.000 0.000 -0.000 0.414
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atomic mag. moment = 2.583179
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N of occupied +U levels = 13.027129
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--- exit write_ns ---
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total cpu time spent up to now is 2.5 secs
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total energy = -651.37581023 Ry
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Harris-Foulkes estimate = -650.92787530 Ry
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estimated scf accuracy < 1.50738870 Ry
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total magnetization = 5.75 Bohr mag/cell
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absolute magnetization = 6.34 Bohr mag/cell
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iteration # 2 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.71E-03, avg # of iterations = 1.5
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total cpu time spent up to now is 3.3 secs
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total energy = -651.80137933 Ry
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Harris-Foulkes estimate = -651.56774014 Ry
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estimated scf accuracy < 0.61462456 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 3 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.92E-03, avg # of iterations = 2.2
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total cpu time spent up to now is 4.0 secs
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total energy = -651.89464792 Ry
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Harris-Foulkes estimate = -651.91498163 Ry
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estimated scf accuracy < 0.24768072 Ry
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total magnetization = 7.36 Bohr mag/cell
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absolute magnetization = 7.36 Bohr mag/cell
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iteration # 4 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 7.74E-04, avg # of iterations = 1.1
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total cpu time spent up to now is 4.8 secs
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total energy = -651.88733545 Ry
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Harris-Foulkes estimate = -651.89878389 Ry
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estimated scf accuracy < 0.14342552 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 5 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.48E-04, avg # of iterations = 1.6
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total cpu time spent up to now is 5.5 secs
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total energy = -651.87908795 Ry
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Harris-Foulkes estimate = -651.89203615 Ry
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estimated scf accuracy < 0.07076835 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 6 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.21E-04, avg # of iterations = 2.1
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total cpu time spent up to now is 6.3 secs
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total energy = -651.88836297 Ry
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Harris-Foulkes estimate = -651.88744014 Ry
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estimated scf accuracy < 0.00106650 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 7 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.33E-06, avg # of iterations = 2.4
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total cpu time spent up to now is 7.1 secs
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total energy = -651.88908929 Ry
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Harris-Foulkes estimate = -651.88859079 Ry
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estimated scf accuracy < 0.00030672 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 8 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 9.58E-07, avg # of iterations = 2.5
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total cpu time spent up to now is 7.8 secs
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total energy = -651.88924853 Ry
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Harris-Foulkes estimate = -651.88923936 Ry
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estimated scf accuracy < 0.00000818 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 9 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.56E-08, avg # of iterations = 1.9
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total cpu time spent up to now is 8.6 secs
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total energy = -651.88925346 Ry
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Harris-Foulkes estimate = -651.88924939 Ry
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estimated scf accuracy < 0.00000247 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 10 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 7.72E-09, avg # of iterations = 2.2
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total cpu time spent up to now is 9.4 secs
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total energy = -651.88925545 Ry
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Harris-Foulkes estimate = -651.88925391 Ry
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estimated scf accuracy < 0.00000005 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 11 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.63E-10, avg # of iterations = 2.8
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total cpu time spent up to now is 10.2 secs
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total energy = -651.88925624 Ry
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Harris-Foulkes estimate = -651.88925548 Ry
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estimated scf accuracy < 7.7E-09 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 12 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.42E-11, avg # of iterations = 2.2
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total cpu time spent up to now is 10.9 secs
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total energy = -651.88925661 Ry
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Harris-Foulkes estimate = -651.88925624 Ry
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estimated scf accuracy < 2.0E-09 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 13 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 6.26E-12, avg # of iterations = 2.2
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total cpu time spent up to now is 11.7 secs
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total energy = -651.88925680 Ry
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Harris-Foulkes estimate = -651.88925661 Ry
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estimated scf accuracy < 3.2E-11 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 14 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 3.1
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total cpu time spent up to now is 12.5 secs
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total energy = -651.88925689 Ry
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Harris-Foulkes estimate = -651.88925680 Ry
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estimated scf accuracy < 5.4E-12 Ry
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total magnetization = 7.25 Bohr mag/cell
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absolute magnetization = 7.25 Bohr mag/cell
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iteration # 15 ecut= 35.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 13.2 secs
|
|
|
|
total energy = -651.88925693 Ry
|
|
Harris-Foulkes estimate = -651.88925689 Ry
|
|
estimated scf accuracy < 6.8E-12 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 35.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 14.0 secs
|
|
|
|
total energy = -651.88925695 Ry
|
|
Harris-Foulkes estimate = -651.88925693 Ry
|
|
estimated scf accuracy < 1.1E-12 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 35.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 14.8 secs
|
|
|
|
total energy = -651.88925696 Ry
|
|
Harris-Foulkes estimate = -651.88925695 Ry
|
|
estimated scf accuracy < 5.6E-13 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 35.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.1
|
|
|
|
total cpu time spent up to now is 15.5 secs
|
|
|
|
total energy = -651.88925697 Ry
|
|
Harris-Foulkes estimate = -651.88925696 Ry
|
|
estimated scf accuracy < 2.5E-13 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 35.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.1
|
|
|
|
total cpu time spent up to now is 16.5 secs
|
|
|
|
total energy = -651.88925697 Ry
|
|
Harris-Foulkes estimate = -651.88925697 Ry
|
|
estimated scf accuracy < 8.2E-14 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 35.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 17.2 secs
|
|
|
|
total energy = -651.88925697 Ry
|
|
Harris-Foulkes estimate = -651.88925697 Ry
|
|
estimated scf accuracy < 1.2E-13 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 35.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 18.0 secs
|
|
|
|
total energy = -651.88925697 Ry
|
|
Harris-Foulkes estimate = -651.88925697 Ry
|
|
estimated scf accuracy < 1.4E-13 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 35.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 18.7 secs
|
|
|
|
total energy = -651.88925697 Ry
|
|
Harris-Foulkes estimate = -651.88925697 Ry
|
|
estimated scf accuracy < 4.8E-13 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 35.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 19.5 secs
|
|
|
|
total energy = -651.88925697 Ry
|
|
Harris-Foulkes estimate = -651.88925697 Ry
|
|
estimated scf accuracy < 1.2E-14 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 24 ecut= 35.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 20.3 secs
|
|
|
|
total energy = -651.88925697 Ry
|
|
Harris-Foulkes estimate = -651.88925697 Ry
|
|
estimated scf accuracy < 1.4E-14 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
iteration # 25 ecut= 35.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 14.2794 magn: 3.2916 constr: 0.0000
|
|
atom: 2 charge: 14.2809 magn: 3.2921 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 21.0 secs
|
|
|
|
End of self-consistent calculation
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.55316 1.89689 6.45005
|
|
spin 1
|
|
eigenvalues:
|
|
0.906 0.906 0.906 0.918 0.918
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.066 0.934
|
|
0.167 0.262 0.571 0.000 0.000
|
|
0.315 0.262 0.423 0.000 0.000
|
|
0.000 0.000 0.000 0.934 0.066
|
|
0.518 0.476 0.006 0.000 0.000
|
|
occupations:
|
|
0.918 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.906 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.906 0.000 0.000
|
|
0.000 0.000 0.000 0.918 -0.000
|
|
0.000 0.000 0.000 -0.000 0.906
|
|
spin 2
|
|
eigenvalues:
|
|
0.373 0.373 0.373 0.388 0.388
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.027 0.973
|
|
0.118 0.172 0.710 0.000 0.000
|
|
0.270 0.440 0.290 0.000 0.000
|
|
0.000 0.000 0.000 0.973 0.027
|
|
0.612 0.388 0.000 0.000 0.000
|
|
occupations:
|
|
0.388 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.373 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.373 0.000 0.000
|
|
0.000 0.000 0.000 0.388 -0.000
|
|
0.000 0.000 0.000 -0.000 0.373
|
|
atomic mag. moment = 2.656277
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.55317 1.89682 6.44998
|
|
spin 1
|
|
eigenvalues:
|
|
0.906 0.906 0.906 0.918 0.918
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.063 0.937
|
|
0.129 0.077 0.794 0.000 0.000
|
|
0.334 0.467 0.199 0.000 0.000
|
|
0.000 0.000 0.000 0.937 0.063
|
|
0.537 0.456 0.007 0.000 0.000
|
|
occupations:
|
|
0.918 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.906 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.906 0.000 0.000
|
|
0.000 0.000 0.000 0.918 -0.000
|
|
0.000 0.000 0.000 -0.000 0.906
|
|
spin 2
|
|
eigenvalues:
|
|
0.373 0.373 0.373 0.388 0.388
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.197 0.803
|
|
0.155 0.185 0.660 0.000 0.000
|
|
0.309 0.351 0.340 0.000 0.000
|
|
0.000 0.000 0.000 0.803 0.197
|
|
0.536 0.464 0.000 0.000 0.000
|
|
occupations:
|
|
0.388 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.373 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.373 0.000 0.000
|
|
0.000 0.000 0.000 0.388 -0.000
|
|
0.000 0.000 0.000 -0.000 0.373
|
|
atomic mag. moment = 2.656345
|
|
N of occupied +U levels = 12.900035
|
|
--- exit write_ns ---
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 485 PWs) bands (ev):
|
|
|
|
-69.1785 -68.9902 -34.8752 -34.8752 -34.8752 -34.5392 -34.5392 -34.5392
|
|
10.5139 13.9242 13.9242 16.5923 16.5923 16.5923 18.7178 18.7178
|
|
19.6458 19.6458 19.6458 29.6591
|
|
|
|
k = 0.0000 0.0000-0.5000 ( 482 PWs) bands (ev):
|
|
|
|
-69.0779 -69.0779 -34.7700 -34.7697 -34.6661 -34.6661 -34.6658 -34.6658
|
|
14.2596 14.2596 16.1165 16.1168 17.2883 17.2883 17.2883 17.2883
|
|
18.3971 18.3971 20.2289 20.2293
|
|
|
|
k = 0.0000-0.5000-0.5000 ( 500 PWs) bands (ev):
|
|
|
|
-69.0965 -69.0965 -35.1158 -35.1158 -34.6946 -34.6943 -34.5694 -34.5694
|
|
13.6267 13.6268 15.4126 15.4126 18.4615 18.4619 18.4912 18.4918
|
|
19.7048 19.7048 19.7271 19.7271
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 480 PWs) bands (ev):
|
|
|
|
-69.0534 -69.0533 -34.7264 -34.7264 -34.7264 -34.7261 -34.7261 -34.7261
|
|
15.8146 15.8146 15.8146 15.8147 15.8147 15.8147 18.6256 18.6256
|
|
18.6262 18.6262 28.7088 28.7090
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 485 PWs) bands (ev):
|
|
|
|
-65.4991 -65.2971 -31.2762 -31.2762 -31.2762 -30.9059 -30.9059 -30.9059
|
|
11.8017 17.6923 17.6923 20.7416 20.7416 20.7416 23.0128 23.0128
|
|
23.9395 23.9395 23.9395 31.1640
|
|
|
|
k = 0.0000 0.0000-0.5000 ( 482 PWs) bands (ev):
|
|
|
|
-65.3837 -65.3834 -31.1618 -31.1608 -31.0451 -31.0451 -31.0441 -31.0441
|
|
16.3333 16.3335 20.0540 20.0547 21.3105 21.3105 21.3107 21.3107
|
|
22.5773 22.5775 23.9349 23.9361
|
|
|
|
k = 0.0000-0.5000-0.5000 ( 500 PWs) bands (ev):
|
|
|
|
-65.3763 -65.3760 -31.5358 -31.5358 -31.0764 -31.0754 -30.9371 -30.9371
|
|
17.1079 17.1080 19.4188 19.4188 21.0269 21.0269 22.7515 22.7524
|
|
22.8909 22.8924 24.0366 24.0366
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 480 PWs) bands (ev):
|
|
|
|
-65.3650 -65.3647 -31.1073 -31.1073 -31.1073 -31.1063 -31.1063 -31.1063
|
|
19.3162 19.3162 19.3162 19.3164 19.3164 19.3164 23.0276 23.0276
|
|
23.0290 23.0290 30.9795 30.9795
|
|
|
|
the Fermi energy is 20.7903 ev
|
|
|
|
! total energy = -651.88925697 Ry
|
|
Harris-Foulkes estimate = -651.88925697 Ry
|
|
estimated scf accuracy < 9.0E-15 Ry
|
|
|
|
total all-electron energy = -5084.540676 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -201.82116326 Ry
|
|
hartree contribution = 123.15297718 Ry
|
|
xc contribution = -55.14154326 Ry
|
|
ewald contribution = -357.15689595 Ry
|
|
Hubbard energy = 0.23279911 Ry
|
|
one-center paw contrib. = -161.15495031 Ry
|
|
smearing contrib. (-TS) = -0.00048049 Ry
|
|
|
|
total magnetization = 7.25 Bohr mag/cell
|
|
absolute magnetization = 7.25 Bohr mag/cell
|
|
|
|
convergence has been achieved in 25 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -7843.41
|
|
-0.05331840 0.00000000 0.00000000 -7843.41 0.00 0.00
|
|
0.00000000 -0.05331840 0.00000000 0.00 -7843.41 0.00
|
|
0.00000000 0.00000000 -0.05331840 0.00 0.00 -7843.41
|
|
|
|
|
|
Writing output data file ./iron.save/
|
|
|
|
init_run : 1.02s CPU 1.05s WALL ( 1 calls)
|
|
electrons : 19.47s CPU 19.50s WALL ( 1 calls)
|
|
forces : 0.07s CPU 0.07s WALL ( 1 calls)
|
|
stress : 0.29s CPU 0.29s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
|
|
potinit : 0.64s CPU 0.65s WALL ( 1 calls)
|
|
hinit0 : 0.28s CPU 0.29s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.02s CPU 2.03s WALL ( 25 calls)
|
|
sum_band : 1.31s CPU 1.33s WALL ( 25 calls)
|
|
v_of_rho : 0.47s CPU 0.48s WALL ( 26 calls)
|
|
newd : 0.41s CPU 0.41s WALL ( 26 calls)
|
|
PAW_pot : 15.79s CPU 15.80s WALL ( 26 calls)
|
|
mix_rho : 0.07s CPU 0.06s WALL ( 25 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.08s CPU 0.08s WALL ( 512 calls)
|
|
cegterg : 1.70s CPU 1.74s WALL ( 200 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
addusdens : 0.90s CPU 0.90s WALL ( 25 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.26s CPU 1.31s WALL ( 578 calls)
|
|
s_psi : 0.04s CPU 0.05s WALL ( 666 calls)
|
|
g_psi : 0.02s CPU 0.02s WALL ( 370 calls)
|
|
cdiaghg : 0.26s CPU 0.25s WALL ( 570 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.03s CPU 0.04s WALL ( 578 calls)
|
|
vloc_psi : 1.17s CPU 1.17s WALL ( 578 calls)
|
|
add_vuspsi : 0.02s CPU 0.04s WALL ( 578 calls)
|
|
vhpsi : 0.04s CPU 0.04s WALL ( 578 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.12s WALL ( 2412 calls)
|
|
fft : 0.14s CPU 0.12s WALL ( 688 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 102 calls)
|
|
fftw : 1.27s CPU 1.25s WALL ( 22242 calls)
|
|
interpolate : 0.02s CPU 0.01s WALL ( 52 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.02s CPU 0.03s WALL ( 25 calls)
|
|
vhpsi : 0.04s CPU 0.04s WALL ( 578 calls)
|
|
force_hub : 0.02s CPU 0.01s WALL ( 1 calls)
|
|
stres_hub : 0.14s CPU 0.14s WALL ( 1 calls)
|
|
|
|
PWSCF : 21.36s CPU 21.42s WALL
|
|
|
|
|
|
This run was terminated on: 15:57:39 1Dec2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|