mirror of https://gitlab.com/QEF/q-e.git
1093 lines
37 KiB
Plaintext
1093 lines
37 KiB
Plaintext
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Program PWSCF v.6.5 starts on 28Apr2020 at 20:41:32
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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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Fft bands division: nmany = 1
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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 N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 91 46 15 6219 2204 406
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Max 92 47 16 6234 2219 411
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Sum 367 187 61 24911 8849 1637
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bravais-lattice index = 4
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lattice parameter (alat) = 4.7419 a.u.
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unit-cell volume = 397.0601 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 240.0000 Ry
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convergence threshold = 1.0E-14
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PBX PBC
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( 1 4 3 4 0 0 0)
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celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
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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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 4.300000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.232558 )
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PseudoPot. # 1 for N read from file:
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../../pseudo/N.pbe-n-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 14c48229446f9f2d411169a3abcbc3fa
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Pseudo is Projector augmented-wave + core cor, Zval = 5.0
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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 1085 points, 4 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for B read from file:
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../../pseudo/B.pbe-n-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 8c825a5969375aca5c2c6ad5945b3059
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Pseudo is Projector augmented-wave + core cor, Zval = 3.0
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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 1059 points, 4 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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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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N 5.00 14.00674 N ( 1.00)
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B 3.00 10.81000 B ( 1.00)
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Simplified LDA+U calculation (l_max = 1) with parameters (eV):
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atomic species L U alpha J0 beta
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N 1 2.0000 0.0000 0.0000 0.0000
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12 Sym. Ops. (no inversion) found ( 8 have fractional translation)
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 2) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 -1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 ) f =( -0.5000000 )
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( -1 -1 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 5 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 )
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( -1 0 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 6 180 deg rotation - cryst. axis [2,1,0]
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cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 7) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 8) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 )
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( -1 -1 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 1 1 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 0 -1 0 ) f =( -0.5000000 )
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( -1 0 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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point group D_3h (-62m)
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there are 6 classes
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the character table:
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E 2C3 3C2 s_h 2S3 3s_v
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A'_1 1.00 1.00 1.00 1.00 1.00 1.00
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A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00
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E' 2.00 -1.00 0.00 2.00 -1.00 0.00
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A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00
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A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00
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E'' 2.00 -1.00 0.00 -2.00 1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2 2 6 5
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180 deg rotation - cart. axis [0,1,0]
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s_h 7
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inv. 180 deg rotation - cart. axis [0,0,1]
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2S3 9 10
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inv. 60 deg rotation - cryst. axis [0,0,1]
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3s_v 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 N tau( 1) = ( 0.0000000 -0.2886751 0.0000000 )
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2 B tau( 2) = ( 0.0000000 0.2886751 0.0000000 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 N tau( 1) = ( -0.1666667 -0.3333333 0.0000000 )
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2 B tau( 2) = ( 0.1666667 0.3333333 0.0000000 )
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number of k points= 4
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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 0.2886751 0.0000000), wk = 0.7500000
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k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3750000
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k( 4) = ( 0.2500000 0.4330127 0.0000000), wk = 0.7500000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.7500000
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k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.3750000
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k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.7500000
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Dense grid: 24911 G-vectors FFT dimensions: ( 24, 24, 108)
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Smooth grid: 8849 G-vectors FFT dimensions: ( 18, 18, 72)
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Dynamical RAM for wfc: 0.02 MB
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Dynamical RAM for wfc (w. buffer): 0.08 MB
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Dynamical RAM for U proj.: 0.01 MB
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Dynamical RAM for U proj. (w. buff.): 0.06 MB
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Dynamical RAM for str. fact: 0.19 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.07 MB
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Dynamical RAM for qrad: 0.71 MB
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Dynamical RAM for rho,v,vnew: 0.64 MB
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Dynamical RAM for rhoin: 0.21 MB
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Dynamical RAM for rho*nmix: 1.52 MB
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Dynamical RAM for G-vectors: 0.37 MB
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Dynamical RAM for h,s,v(r/c): 0.00 MB
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Dynamical RAM for <psi|beta>: 0.00 MB
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Dynamical RAM for psi: 0.07 MB
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Dynamical RAM for hpsi: 0.07 MB
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Dynamical RAM for spsi: 0.07 MB
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Dynamical RAM for wfcinit/wfcrot: 0.07 MB
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Dynamical RAM for addusdens: 4.19 MB
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Dynamical RAM for addusforce: 4.52 MB
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Dynamical RAM for addusstress: 4.76 MB
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Estimated static dynamical RAM per process > 4.74 MB
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Estimated max dynamical RAM per process > 9.50 MB
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Estimated total dynamical RAM > 38.00 MB
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Check: negative core charge= -0.000008
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Initial potential from superposition of free atoms
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starting charge 7.99971, renormalised to 8.00000
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negative rho (up, down): 1.225E-04 0.000E+00
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--- in v_hubbard ---
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Hubbard energy 0.1102
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-------
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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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atom 1 Tr[ns(na)] = 3.00000
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eigenvalues:
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0.500 0.500 0.500
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eigenvectors:
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1.000 0.000 0.000
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0.000 1.000 0.000
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0.000 0.000 1.000
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occupations:
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0.500 0.000 0.000
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0.000 0.500 0.000
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0.000 0.000 0.500
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N of occupied +U levels = 3.000000
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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 8 randomized atomic wfcs
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Checking if some PAW data can be deallocated...
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PAW data deallocated on 2 nodes for type: 1
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PAW data deallocated on 2 nodes for type: 2
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total cpu time spent up to now is 0.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.00000000
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atom 1 Tr[ns(na)] = 5.64923
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eigenvalues:
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0.940 0.940 0.945
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eigenvectors:
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0.000 0.000 1.000
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0.055 0.945 0.000
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0.945 0.055 0.000
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occupations:
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0.945 0.000 0.000
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0.000 0.940 0.000
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0.000 0.000 0.940
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N of occupied +U levels = 5.649234
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--- exit write_ns ---
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negative rho (up, down): 2.748E-04 0.000E+00
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--- in v_hubbard ---
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Hubbard energy 0.0243
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-------
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total cpu time spent up to now is 0.7 secs
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total energy = -39.66610879 Ry
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estimated scf accuracy < 0.40878191 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.11E-03, avg # of iterations = 2.5
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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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atom 1 Tr[ns(na)] = 5.33157
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eigenvalues:
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0.853 0.906 0.906
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eigenvectors:
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1.000 0.000 0.000
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0.000 0.056 0.944
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0.000 0.944 0.056
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occupations:
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0.853 0.000 0.000
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0.000 0.906 0.000
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0.000 0.000 0.906
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N of occupied +U levels = 5.331572
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--- exit write_ns ---
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negative rho (up, down): 9.753E-04 0.000E+00
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--- in v_hubbard ---
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Hubbard energy 0.0328
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-------
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total cpu time spent up to now is 0.7 secs
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total energy = -39.76119966 Ry
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estimated scf accuracy < 0.18877838 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.36E-03, avg # of iterations = 2.0
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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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atom 1 Tr[ns(na)] = 5.51970
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eigenvalues:
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0.904 0.928 0.928
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eigenvectors:
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1.000 0.000 0.000
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0.000 0.054 0.946
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0.000 0.946 0.054
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occupations:
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0.904 0.000 0.000
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0.000 0.928 0.000
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0.000 0.000 0.928
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N of occupied +U levels = 5.519695
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--- exit write_ns ---
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negative rho (up, down): 3.627E-04 0.000E+00
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--- in v_hubbard ---
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Hubbard energy 0.0330
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-------
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total cpu time spent up to now is 0.8 secs
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total energy = -39.80172335 Ry
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estimated scf accuracy < 0.00216408 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.71E-05, avg # of iterations = 2.8
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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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atom 1 Tr[ns(na)] = 5.52250
|
|
eigenvalues:
|
|
0.906 0.928 0.928
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.928 0.000
|
|
0.000 0.000 0.928
|
|
N of occupied +U levels = 5.522499
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.593E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0322
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -39.80252348 Ry
|
|
estimated scf accuracy < 0.00019957 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-06, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51644
|
|
eigenvalues:
|
|
0.905 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.905 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.516444
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.476E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -39.80256109 Ry
|
|
estimated scf accuracy < 0.00007486 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.36E-07, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51881
|
|
eigenvalues:
|
|
0.905 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.905 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.518813
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.422E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -39.80257360 Ry
|
|
estimated scf accuracy < 0.00000064 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.05E-09, avg # of iterations = 3.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51942
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.519421
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.438E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -39.80257394 Ry
|
|
estimated scf accuracy < 0.00000056 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.99E-09, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51921
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.519206
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.439E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -39.80257399 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-10, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51916
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.519165
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -39.80257399 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-11, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51914
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.519141
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -39.80257399 Ry
|
|
estimated scf accuracy < 4.5E-10 Ry
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.61E-12, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51915
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.519150
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -39.80257399 Ry
|
|
estimated scf accuracy < 2.3E-11 Ry
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.85E-13, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51915
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.519149
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -39.80257399 Ry
|
|
estimated scf accuracy < 6.9E-13 Ry
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51915
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.519149
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -39.80257399 Ry
|
|
estimated scf accuracy < 2.0E-13 Ry
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51915
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.519149
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -39.80257399 Ry
|
|
estimated scf accuracy < 7.5E-14 Ry
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51915
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.519149
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -39.80257399 Ry
|
|
estimated scf accuracy < 1.5E-14 Ry
|
|
|
|
iteration # 16 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
atom 1 Tr[ns(na)] = 5.51915
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.055 0.945
|
|
0.000 0.945 0.055
|
|
occupations:
|
|
0.906 0.000 0.000
|
|
0.000 0.927 0.000
|
|
0.000 0.000 0.927
|
|
N of occupied +U levels = 5.519149
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0325
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1049 PWs) bands (ev):
|
|
|
|
-20.1837 -8.7114 -4.2731 -4.2731
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.2887 0.0000 ( 1103 PWs) bands (ev):
|
|
|
|
-19.2670 -8.2890 -6.9503 -5.9695
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 1124 PWs) bands (ev):
|
|
|
|
-17.1063 -12.5522 -7.2025 -4.0329
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 1106 PWs) bands (ev):
|
|
|
|
-17.3551 -10.9941 -9.0735 -4.2315
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
highest occupied level (ev): -4.0329
|
|
|
|
! total energy = -39.80257399 Ry
|
|
|
|
total all-electron energy = -159.340719 Ry
|
|
estimated scf accuracy < 2.8E-15 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -100.57241331 Ry
|
|
hartree contribution = 52.52184373 Ry
|
|
xc contribution = -8.81760798 Ry
|
|
ewald contribution = 30.20914866 Ry
|
|
Hubbard energy = 0.03246497 Ry
|
|
one-center paw contrib. = -13.17601007 Ry
|
|
-> PAW hartree energy AE = 18.27153053 Ry
|
|
-> PAW hartree energy PS = -18.24997200 Ry
|
|
-> PAW xc energy AE = -13.83721070 Ry
|
|
-> PAW xc energy PS = 5.84449489 Ry
|
|
-> total E_H with PAW = 52.54340226 Ry
|
|
-> total E_XC with PAW = -16.81032378 Ry
|
|
|
|
convergence has been achieved in 16 iterations
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The non-local contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000001 0.00000000
|
|
atom 2 type 2 force = 0.00000000 -0.00000001 0.00000000
|
|
The local contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000001 0.00000000
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
total stress (Ry/bohr**3) (kbar) P= -51.89
|
|
-0.00035341 0.00000000 0.00000000 -51.99 0.00 0.00
|
|
0.00000000 -0.00035341 0.00000000 0.00 -51.99 0.00
|
|
0.00000000 0.00000000 -0.00035148 0.00 0.00 -51.70
|
|
|
|
kinetic stress (kbar) 3806.52 0.00 0.00
|
|
0.00 3806.52 0.00
|
|
0.00 0.00 4220.17
|
|
|
|
local stress (kbar) -40286.48 0.00 0.00
|
|
0.00 -40286.48 0.00
|
|
0.00 0.00 40472.03
|
|
|
|
nonloc. stress (kbar) 106.85 0.00 0.00
|
|
0.00 106.85 0.00
|
|
0.00 0.00 94.19
|
|
|
|
hartree stress (kbar) 18672.93 0.00 0.00
|
|
0.00 18672.93 0.00
|
|
0.00 0.00 -17887.26
|
|
|
|
exc-cor stress (kbar) -417.34 0.00 0.00
|
|
0.00 -417.34 0.00
|
|
0.00 0.00 -453.87
|
|
|
|
corecor stress (kbar) -504.34 0.00 0.00
|
|
0.00 -504.34 0.00
|
|
0.00 0.00 -488.18
|
|
|
|
ewald stress (kbar) 18595.79 0.00 0.00
|
|
0.00 18595.79 0.00
|
|
0.00 0.00 -25999.53
|
|
|
|
hubbard stress (kbar) -25.92 0.00 0.00
|
|
0.00 -25.92 0.00
|
|
0.00 0.00 -9.26
|
|
|
|
DFT-D stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
XDM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
dft-nl stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
|
|
Writing output data file ./bn.save/
|
|
|
|
init_run : 0.22s CPU 0.24s WALL ( 1 calls)
|
|
electrons : 0.69s CPU 0.72s WALL ( 1 calls)
|
|
forces : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
stress : 0.11s CPU 0.11s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
hinit0 : 0.11s CPU 0.11s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.18s CPU 0.20s WALL ( 16 calls)
|
|
sum_band : 0.11s CPU 0.11s WALL ( 16 calls)
|
|
v_of_rho : 0.09s CPU 0.09s WALL ( 17 calls)
|
|
v_h : 0.00s CPU 0.01s WALL ( 17 calls)
|
|
v_xc : 0.10s CPU 0.10s WALL ( 19 calls)
|
|
newd : 0.06s CPU 0.07s WALL ( 17 calls)
|
|
PAW_pot : 0.23s CPU 0.25s WALL ( 17 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 16 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 152 calls)
|
|
cegterg : 0.17s CPU 0.19s WALL ( 64 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
sum_band:loo : 0.02s CPU 0.02s WALL ( 16 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
sum_band:ini : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
sum_band:cal : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
addusdens : 0.07s CPU 0.07s WALL ( 16 calls)
|
|
addusd:skk : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
addusd:dgemm : 0.01s CPU 0.01s WALL ( 32 calls)
|
|
addusd:qvan2 : 0.04s CPU 0.04s WALL ( 32 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.05s CPU 0.06s WALL ( 196 calls)
|
|
cegterg:over : 0.01s CPU 0.02s WALL ( 132 calls)
|
|
cegterg:upda : 0.00s CPU 0.00s WALL ( 132 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
cdiaghg:chol : 0.01s CPU 0.01s WALL ( 196 calls)
|
|
cdiaghg:inve : 0.00s CPU 0.00s WALL ( 196 calls)
|
|
cdiaghg:para : 0.01s CPU 0.01s WALL ( 392 calls)
|
|
h_psi : 0.10s CPU 0.11s WALL ( 200 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 212 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 132 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
vloc_psi : 0.09s CPU 0.10s WALL ( 200 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
vhpsi : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.02s WALL ( 892 calls)
|
|
fft : 0.06s CPU 0.06s WALL ( 244 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 33 calls)
|
|
fftw : 0.10s CPU 0.11s WALL ( 1734 calls)
|
|
interpolate : 0.01s CPU 0.01s WALL ( 17 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.02s CPU 0.02s WALL ( 2011 calls)
|
|
fft_scatt_yz : 0.07s CPU 0.08s WALL ( 2011 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
new_ns : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
vhpsi : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
force_hub : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
stres_hub : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
PAW routines
|
|
PAW_pot : 0.23s CPU 0.25s WALL ( 17 calls)
|
|
PAW_symme : 0.00s CPU 0.00s WALL ( 33 calls)
|
|
|
|
PWSCF : 1.46s CPU 1.54s WALL
|
|
|
|
|
|
This run was terminated on: 20:41:34 28Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|