mirror of https://gitlab.com/QEF/q-e.git
728 lines
27 KiB
Plaintext
728 lines
27 KiB
Plaintext
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Program PWSCF v.6.5Max starts on 3Dec2019 at 17:49:35
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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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 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized
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file I.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 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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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 693 348 94 46649 16498 2398
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Max 694 349 95 46656 16505 2403
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Sum 2773 1393 379 186605 65999 9607
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bravais-lattice index = 0
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lattice parameter (alat) = 14.5533 a.u.
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unit-cell volume = 2971.3507 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 2
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number of electrons = 70.00
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number of Kohn-Sham states= 42
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 240.0000 Ry
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convergence threshold = 1.0E-10
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mixing beta = 0.5000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PBX PBC
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( 1 4 3 4 0 0 0)
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celldm(1)= 14.553300 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) = ( 0.891673 0.000000 0.000000 )
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a(2) = ( -0.445836 0.772211 0.000000 )
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a(3) = ( 0.000000 0.000000 1.400000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.121488 0.647491 0.000000 )
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b(2) = ( 0.000000 1.294983 0.000000 )
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b(3) = ( 0.000000 0.000000 0.714286 )
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PseudoPot. # 1 for Cr read from file:
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../../pseudo/Cr.pbe-spn-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 198f1a2427a48552563eee314eba32ba
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Pseudo is Projector augmented-wave + core cor, Zval = 14.0
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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 1183 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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PseudoPot. # 2 for I read from file:
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../../pseudo/I.pbe-n-kjpaw_psl.1.0.0.UPF
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MD5 check sum: cd3d296c3308a581e1559a0c8a554cb5
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Pseudo is Projector augmented-wave + core cor, Zval = 7.0
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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 1247 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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Cr 14.00 51.99600 Cr( 1.00)
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I 7.00 126.90450 I ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Cr 0.500
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I 0.000
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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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Cr 2 1.0000 0.0000 0.0000 0.0000
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3 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Cr tau( 1) = ( 0.4458363 0.2574037 1.7155805 )
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2 Cr tau( 2) = ( 0.0000000 0.0000000 1.7136430 )
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3 I tau( 3) = ( 0.5791904 0.5157057 1.9176218 )
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4 I tau( 4) = ( 0.6028554 0.0127646 1.9176218 )
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5 I tau( 5) = ( 0.1554631 0.2437407 1.9176218 )
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6 I tau( 6) = ( 0.3124822 0.5139090 1.5116017 )
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7 I tau( 7) = ( 0.7346535 0.2446390 1.5116017 )
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8 I tau( 8) = ( 0.2903732 0.0136630 1.5116017 )
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number of k points= 2 Gaussian 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 = 0.2500000
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k( 2) = ( 0.0000000 -0.6474914 0.0000000), wk = 0.7500000
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Dense grid: 186605 G-vectors FFT dimensions: ( 64, 64, 108)
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Smooth grid: 65999 G-vectors FFT dimensions: ( 45, 45, 72)
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Estimated max dynamical RAM per process > 213.96 MB
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Estimated total dynamical RAM > 855.83 MB
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Generating pointlists ...
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new r_m : 0.1459 (alat units) 2.1240 (a.u.) for type 1
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new r_m : 0.1459 (alat units) 2.1240 (a.u.) for type 2
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Check: negative core charge= -0.000002
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Initial potential from superposition of free atoms
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starting charge 69.99800, renormalised to 70.00000
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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) = 1.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] (up, down, total) = 5.00000 0.00000 5.00000
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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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0.000 0.000 0.000 0.000 0.000
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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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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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atomic mag. moment = 5.000000
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atom 2 Tr[ns(na)] (up, down, total) = 5.00000 0.00000 5.00000
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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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0.000 0.000 0.000 0.000 0.000
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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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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000
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atomic mag. moment = 5.000000
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N of occupied +U levels = 10.000000
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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 44 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 3.8 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.2
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 1.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] (up, down, total) = 4.57446 0.74438 5.31885
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spin 1
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eigenvalues:
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0.840 0.840 0.965 0.965 0.965
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eigenvectors:
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0.000 0.000 0.000 0.000 1.000
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0.098 0.588 0.051 0.264 0.000
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0.588 0.098 0.264 0.051 0.000
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0.046 0.269 0.114 0.572 0.000
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0.269 0.046 0.572 0.114 0.000
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occupations:
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0.965 -0.000 -0.000 -0.000 -0.000
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-0.000 0.879 -0.000 -0.058 -0.000
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-0.000 -0.000 0.879 -0.000 0.058
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-0.000 -0.058 -0.000 0.925 0.000
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-0.000 -0.000 0.058 0.000 0.925
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spin 2
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eigenvalues:
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0.077 0.082 0.082 0.252 0.252
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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 0.052 0.280 0.104 0.564
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0.000 0.280 0.052 0.564 0.104
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0.000 0.107 0.561 0.053 0.279
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0.000 0.561 0.107 0.279 0.053
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occupations:
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0.077 -0.000 -0.000 -0.000 -0.000
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-0.000 0.195 -0.000 0.080 0.000
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-0.000 -0.000 0.195 0.000 -0.080
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-0.000 0.080 0.000 0.138 0.000
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-0.000 0.000 -0.080 0.000 0.138
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atomic mag. moment = 3.830078
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atom 2 Tr[ns(na)] (up, down, total) = 4.57549 0.74435 5.31984
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spin 1
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eigenvalues:
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0.840 0.840 0.965 0.965 0.965
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eigenvectors:
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0.000 0.000 0.000 0.000 1.000
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0.098 0.587 0.051 0.263 0.000
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0.587 0.098 0.263 0.051 0.000
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0.046 0.269 0.114 0.571 0.000
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0.269 0.046 0.571 0.114 0.000
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occupations:
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0.965 -0.000 -0.000 -0.000 -0.000
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-0.000 0.880 -0.000 -0.058 -0.000
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-0.000 -0.000 0.880 -0.000 0.058
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-0.000 -0.058 -0.000 0.926 0.000
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-0.000 -0.000 0.058 0.000 0.926
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spin 2
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eigenvalues:
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0.077 0.082 0.082 0.252 0.252
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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 0.052 0.279 0.105 0.564
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0.000 0.279 0.052 0.564 0.105
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0.000 0.107 0.561 0.053 0.279
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0.000 0.561 0.107 0.279 0.053
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occupations:
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0.077 -0.000 -0.000 -0.000 -0.000
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-0.000 0.195 -0.000 0.080 0.000
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-0.000 -0.000 0.195 0.000 -0.080
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-0.000 0.080 0.000 0.138 0.000
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-0.000 0.000 -0.080 0.000 0.138
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atomic mag. moment = 3.831144
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N of occupied +U levels = 10.638687
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--- exit write_ns ---
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total cpu time spent up to now is 6.2 secs
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total energy = -2768.92367681 Ry
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Harris-Foulkes estimate = -2768.85731749 Ry
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estimated scf accuracy < 0.82902243 Ry
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total magnetization = 6.21 Bohr mag/cell
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absolute magnetization = 10.49 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.18E-03, avg # of iterations = 4.5
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total cpu time spent up to now is 8.8 secs
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total energy = -2769.00299326 Ry
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Harris-Foulkes estimate = -2769.46472359 Ry
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estimated scf accuracy < 2.30439535 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.46 Bohr mag/cell
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iteration # 3 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.18E-03, avg # of iterations = 3.0
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total cpu time spent up to now is 11.2 secs
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total energy = -2769.30322947 Ry
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Harris-Foulkes estimate = -2769.20733200 Ry
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estimated scf accuracy < 0.15029113 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 8.93 Bohr mag/cell
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iteration # 4 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.15E-04, avg # of iterations = 2.8
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total cpu time spent up to now is 13.6 secs
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total energy = -2769.32768782 Ry
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Harris-Foulkes estimate = -2769.32465121 Ry
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estimated scf accuracy < 0.00732755 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 8.18 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.05E-05, avg # of iterations = 3.2
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total cpu time spent up to now is 16.0 secs
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total energy = -2769.33190904 Ry
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Harris-Foulkes estimate = -2769.32982708 Ry
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estimated scf accuracy < 0.00239100 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.97 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 3.42E-06, avg # of iterations = 2.2
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total cpu time spent up to now is 18.4 secs
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total energy = -2769.33270976 Ry
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Harris-Foulkes estimate = -2769.33279763 Ry
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estimated scf accuracy < 0.00345239 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.83 Bohr mag/cell
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iteration # 7 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 3.42E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 20.8 secs
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total energy = -2769.33336094 Ry
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Harris-Foulkes estimate = -2769.33327883 Ry
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estimated scf accuracy < 0.00103803 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.77 Bohr mag/cell
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iteration # 8 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.48E-06, avg # of iterations = 1.5
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total cpu time spent up to now is 23.1 secs
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total energy = -2769.33365204 Ry
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Harris-Foulkes estimate = -2769.33352425 Ry
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estimated scf accuracy < 0.00018416 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.73 Bohr mag/cell
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iteration # 9 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.63E-07, avg # of iterations = 2.5
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total cpu time spent up to now is 25.7 secs
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total energy = -2769.33375683 Ry
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Harris-Foulkes estimate = -2769.33372781 Ry
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estimated scf accuracy < 0.00001828 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.67 Bohr mag/cell
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iteration # 10 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.61E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 28.4 secs
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total energy = -2769.33378484 Ry
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Harris-Foulkes estimate = -2769.33377720 Ry
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estimated scf accuracy < 0.00000231 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.62 Bohr mag/cell
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iteration # 11 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 3.30E-09, avg # of iterations = 2.5
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total cpu time spent up to now is 31.0 secs
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total energy = -2769.33378908 Ry
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Harris-Foulkes estimate = -2769.33378656 Ry
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estimated scf accuracy < 0.00000024 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.61 Bohr mag/cell
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iteration # 12 ecut= 30.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 3.42E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 33.4 secs
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total energy = -2769.33379000 Ry
|
|
Harris-Foulkes estimate = -2769.33378925 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 36.1 secs
|
|
|
|
total energy = -2769.33379028 Ry
|
|
Harris-Foulkes estimate = -2769.33379004 Ry
|
|
estimated scf accuracy < 4.8E-09 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.92E-12, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 38.7 secs
|
|
|
|
total energy = -2769.33379034 Ry
|
|
Harris-Foulkes estimate = -2769.33379028 Ry
|
|
estimated scf accuracy < 3.7E-10 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.27E-13, avg # of iterations = 3.2
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 12.4247 magn: 3.0660 constr: 0.0000
|
|
atom: 2 charge: 12.4249 magn: 3.0659 constr: 0.0000
|
|
atom: 3 charge: 4.1071 magn: -0.0814 constr: 0.0000
|
|
atom: 4 charge: 4.1071 magn: -0.0814 constr: 0.0000
|
|
atom: 5 charge: 4.1071 magn: -0.0814 constr: 0.0000
|
|
atom: 6 charge: 4.1064 magn: -0.0814 constr: 0.0000
|
|
atom: 7 charge: 4.1064 magn: -0.0814 constr: 0.0000
|
|
atom: 8 charge: 4.1064 magn: -0.0814 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 41.2 secs
|
|
|
|
End of self-consistent calculation
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.08401 0.96908 5.05309
|
|
spin 1
|
|
eigenvalues:
|
|
0.601 0.601 0.961 0.961 0.961
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.096 0.588 0.051 0.264 0.000
|
|
0.588 0.096 0.264 0.051 0.000
|
|
0.045 0.270 0.113 0.571 0.000
|
|
0.270 0.045 0.571 0.113 0.000
|
|
occupations:
|
|
0.961 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.714 -0.000 -0.167 -0.001
|
|
-0.000 -0.000 0.714 -0.001 0.167
|
|
-0.000 -0.167 -0.001 0.847 0.000
|
|
-0.000 -0.001 0.167 0.000 0.847
|
|
spin 2
|
|
eigenvalues:
|
|
0.086 0.092 0.092 0.349 0.349
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.053 0.273 0.105 0.570
|
|
0.000 0.273 0.053 0.570 0.105
|
|
0.000 0.111 0.564 0.052 0.274
|
|
0.000 0.564 0.111 0.274 0.052
|
|
occupations:
|
|
0.086 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.266 -0.000 0.120 0.000
|
|
-0.000 -0.000 0.266 0.000 -0.120
|
|
-0.000 0.120 0.000 0.176 0.000
|
|
-0.000 0.000 -0.120 0.000 0.176
|
|
atomic mag. moment = 3.114924
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.08393 0.96920 5.05313
|
|
spin 1
|
|
eigenvalues:
|
|
0.601 0.601 0.961 0.961 0.961
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.096 0.588 0.051 0.265 0.000
|
|
0.588 0.096 0.265 0.051 0.000
|
|
0.045 0.271 0.113 0.571 0.000
|
|
0.271 0.045 0.571 0.113 0.000
|
|
occupations:
|
|
0.961 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.714 -0.000 -0.167 -0.001
|
|
-0.000 -0.000 0.714 -0.001 0.167
|
|
-0.000 -0.167 -0.001 0.847 0.000
|
|
-0.000 -0.001 0.167 0.000 0.847
|
|
spin 2
|
|
eigenvalues:
|
|
0.086 0.092 0.092 0.349 0.349
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.053 0.273 0.105 0.570
|
|
0.000 0.273 0.053 0.570 0.105
|
|
0.000 0.111 0.563 0.052 0.274
|
|
0.000 0.563 0.111 0.274 0.052
|
|
occupations:
|
|
0.086 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.266 -0.000 0.120 0.000
|
|
-0.000 -0.000 0.266 0.000 -0.120
|
|
-0.000 0.120 0.000 0.176 0.000
|
|
-0.000 0.000 -0.120 0.000 0.176
|
|
atomic mag. moment = 3.114724
|
|
N of occupied +U levels = 10.106220
|
|
--- exit write_ns ---
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 8303 PWs) bands (ev):
|
|
|
|
-72.4988 -72.4919 -43.0722 -43.0722 -43.0121 -43.0094 -43.0043 -43.0043
|
|
-12.1204 -11.3587 -11.0648 -11.0648 -10.9715 -10.9715 -3.8052 -3.3846
|
|
-2.8407 -2.8407 -2.8292 -2.8292 -2.3414 -2.0509 -2.0509 -2.0343
|
|
-1.6062 -1.6062 -1.0395 -0.8872 -0.8369 -0.8369 -0.3455 -0.3384
|
|
-0.3384 -0.3306 0.1012 0.1012 0.6453 0.6453 1.8284 1.8284
|
|
2.2599 2.2599
|
|
|
|
k = 0.0000-0.6475 0.0000 ( 8228 PWs) bands (ev):
|
|
|
|
-72.4988 -72.4919 -43.0329 -43.0189 -43.0127 -42.9939 -42.9895 -42.9622
|
|
-11.7445 -11.5151 -11.1609 -11.1538 -11.0953 -11.0141 -3.8139 -3.1628
|
|
-2.9063 -2.8240 -2.4888 -2.4552 -2.4396 -2.1428 -1.8833 -1.8760
|
|
-1.5972 -1.5962 -1.0758 -0.9592 -0.8055 -0.7488 -0.7216 -0.2693
|
|
-0.2104 -0.1749 0.0365 0.0927 0.3645 0.4044 1.9096 1.9164
|
|
1.9232 2.0826
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 8303 PWs) bands (ev):
|
|
|
|
-69.3487 -69.3461 -39.9383 -39.9383 -39.9048 -39.9023 -39.8711 -39.8711
|
|
-12.1498 -11.4362 -11.1343 -11.1343 -11.0292 -11.0292 -3.4813 -3.0370
|
|
-2.5786 -2.5786 -2.3889 -2.3889 -2.3126 -1.6734 -1.3343 -1.3343
|
|
-1.0498 -1.0498 -1.0382 -0.4031 -0.0064 -0.0064 0.5085 0.5085
|
|
2.9299 2.9299 3.0528 3.0663 3.2771 3.2771 3.4334 3.4334
|
|
3.6927 3.6927
|
|
|
|
k = 0.0000-0.6475 0.0000 ( 8228 PWs) bands (ev):
|
|
|
|
-69.3486 -69.3460 -39.9127 -39.8985 -39.8827 -39.8788 -39.8599 -39.8289
|
|
-11.7823 -11.5723 -11.2367 -11.2260 -11.1540 -11.0652 -3.4968 -2.8615
|
|
-2.8567 -2.2964 -2.2044 -2.1803 -1.8173 -1.4963 -1.3649 -1.1850
|
|
-1.1600 -1.0319 -0.6644 -0.4792 -0.4710 -0.2411 -0.0452 0.2918
|
|
2.7755 2.8714 3.0998 3.2256 3.2395 3.3009 3.4055 3.4869
|
|
3.6015 3.6357
|
|
|
|
the Fermi energy is 1.2390 ev
|
|
|
|
! total energy = -2769.33379036 Ry
|
|
Harris-Foulkes estimate = -2769.33379034 Ry
|
|
estimated scf accuracy < 5.0E-11 Ry
|
|
|
|
total all-electron energy = -89600.383810 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -738.74288783 Ry
|
|
hartree contribution = 384.53506206 Ry
|
|
xc contribution = -139.25956344 Ry
|
|
ewald contribution = -48.70806146 Ry
|
|
Hubbard energy = 0.09503347 Ry
|
|
one-center paw contrib. = -2227.25337316 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
convergence has been achieved in 15 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 -0.00075729
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00057914
|
|
atom 3 type 2 force = -0.00001441 -0.00089359 0.00593299
|
|
atom 4 type 2 force = -0.00076666 0.00045927 0.00593299
|
|
atom 5 type 2 force = 0.00078107 0.00043432 0.00593299
|
|
atom 6 type 2 force = 0.00002128 0.00090538 -0.00587361
|
|
atom 7 type 2 force = 0.00077344 -0.00047112 -0.00587361
|
|
atom 8 type 2 force = -0.00079472 -0.00043426 -0.00587361
|
|
|
|
Total force = 0.014658 Total SCF correction = 0.000011
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -179.46
|
|
-0.00120497 -0.00000000 -0.00000000 -177.26 -0.00 -0.00
|
|
0.00000000 -0.00120497 -0.00000000 0.00 -177.26 -0.00
|
|
0.00000000 0.00000000 -0.00124997 0.00 0.00 -183.88
|
|
|
|
|
|
Writing output data file ./CrI3.save/
|
|
|
|
init_run : 2.66s CPU 2.79s WALL ( 1 calls)
|
|
electrons : 34.88s CPU 37.45s WALL ( 1 calls)
|
|
forces : 1.44s CPU 1.53s WALL ( 1 calls)
|
|
stress : 3.89s CPU 4.14s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.24s CPU 0.25s WALL ( 1 calls)
|
|
potinit : 1.19s CPU 1.21s WALL ( 1 calls)
|
|
hinit0 : 0.97s CPU 0.97s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 9.49s CPU 9.57s WALL ( 15 calls)
|
|
sum_band : 8.94s CPU 10.14s WALL ( 15 calls)
|
|
v_of_rho : 2.18s CPU 2.30s WALL ( 16 calls)
|
|
newd : 3.52s CPU 4.70s WALL ( 16 calls)
|
|
PAW_pot : 11.39s CPU 11.47s WALL ( 16 calls)
|
|
mix_rho : 0.25s CPU 0.26s WALL ( 15 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.28s CPU 0.26s WALL ( 176 calls)
|
|
cegterg : 8.15s CPU 8.24s WALL ( 60 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 60 calls)
|
|
addusdens : 7.35s CPU 8.51s WALL ( 15 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 5.86s CPU 5.98s WALL ( 229 calls)
|
|
s_psi : 0.69s CPU 0.69s WALL ( 273 calls)
|
|
g_psi : 0.08s CPU 0.05s WALL ( 165 calls)
|
|
cdiaghg : 0.60s CPU 0.63s WALL ( 225 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.48s CPU 0.48s WALL ( 229 calls)
|
|
vloc_psi : 4.70s CPU 4.79s WALL ( 229 calls)
|
|
add_vuspsi : 0.51s CPU 0.53s WALL ( 229 calls)
|
|
vhpsi : 0.13s CPU 0.13s WALL ( 229 calls)
|
|
|
|
General routines
|
|
calbec : 1.18s CPU 1.21s WALL ( 1870 calls)
|
|
fft : 0.93s CPU 0.94s WALL ( 438 calls)
|
|
ffts : 0.04s CPU 0.04s WALL ( 62 calls)
|
|
fftw : 5.05s CPU 5.11s WALL ( 15664 calls)
|
|
interpolate : 0.10s CPU 0.10s WALL ( 32 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.00s CPU 1.05s WALL ( 16164 calls)
|
|
fft_scatt_yz : 1.30s CPU 1.31s WALL ( 16164 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.04s CPU 0.04s WALL ( 15 calls)
|
|
vhpsi : 0.13s CPU 0.13s WALL ( 229 calls)
|
|
force_hub : 0.14s CPU 0.13s WALL ( 1 calls)
|
|
stres_hub : 0.90s CPU 0.90s WALL ( 1 calls)
|
|
|
|
PWSCF : 43.87s CPU 46.95s WALL
|
|
|
|
|
|
This run was terminated on: 17:50:22 3Dec2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|