mirror of https://gitlab.com/QEF/q-e.git
7611 lines
279 KiB
Plaintext
7611 lines
279 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23:17:33
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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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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 & OpenMP), running on 8 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 2
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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 63 63 22 4920 4920 1053
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Max 64 64 23 4924 4924 1065
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Sum 255 255 91 19689 19689 4231
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bravais-lattice index = 0
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lattice parameter (alat) = 5.0000 a.u.
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unit-cell volume = 675.0316 (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 = 7.98
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 36.0000 Ry
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charge density cutoff = 144.0000 Ry
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convergence threshold = 1.0E-08
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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 PZ NOGX NOGC ( 1 1 0 0 0 0)
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nstep = 50
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Effective Screening Medium Method
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=================================
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Boundary Conditions: Vacuum-Slab-Metal
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grid points for fit at edges = 4
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celldm(1)= 4.999998 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) = ( -0.450000 0.893029 0.000000 )
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a(3) = ( 0.000000 0.000000 6.047126 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.503903 -0.000000 )
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b(2) = ( 0.000000 1.119784 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.165368 )
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PseudoPot. # 1 for C read from file:
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/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/C.pz-van_ak.UPF
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MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 721 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 8 coefficients, rinner = 0.800 0.800 0.800
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atomic species valence mass pseudopotential
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C 4.00 12.01070 C ( 1.00)
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2 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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 )
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number of k points= 74 Methfessel-Paxton smearing, width (Ry)= 0.0300
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
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k( 2) = ( 0.0000000 0.0933154 0.0000000), wk = 0.0277778
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k( 3) = ( 0.0000000 0.1866307 0.0000000), wk = 0.0277778
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k( 4) = ( 0.0000000 0.2799461 0.0000000), wk = 0.0277778
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k( 5) = ( 0.0000000 0.3732615 0.0000000), wk = 0.0277778
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k( 6) = ( 0.0000000 0.4665769 0.0000000), wk = 0.0277778
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k( 7) = ( 0.0000000 -0.5598922 0.0000000), wk = 0.0138889
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k( 8) = ( 0.0833333 0.0419919 0.0000000), wk = 0.0277778
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k( 9) = ( 0.0833333 0.1353073 0.0000000), wk = 0.0277778
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k( 10) = ( 0.0833333 0.2286227 0.0000000), wk = 0.0277778
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k( 11) = ( 0.0833333 0.3219380 0.0000000), wk = 0.0277778
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k( 12) = ( 0.0833333 0.4152534 0.0000000), wk = 0.0277778
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k( 13) = ( 0.0833333 0.5085688 0.0000000), wk = 0.0277778
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k( 14) = ( 0.0833333 -0.5179003 0.0000000), wk = 0.0277778
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k( 15) = ( 0.0833333 -0.4245849 0.0000000), wk = 0.0277778
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k( 16) = ( 0.0833333 -0.3312696 0.0000000), wk = 0.0277778
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k( 17) = ( 0.0833333 -0.2379542 0.0000000), wk = 0.0277778
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k( 18) = ( 0.0833333 -0.1446388 0.0000000), wk = 0.0277778
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k( 19) = ( 0.0833333 -0.0513235 0.0000000), wk = 0.0277778
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k( 20) = ( 0.1666667 0.0839838 0.0000000), wk = 0.0277778
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k( 21) = ( 0.1666667 0.1772992 0.0000000), wk = 0.0277778
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k( 22) = ( 0.1666667 0.2706146 0.0000000), wk = 0.0277778
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k( 23) = ( 0.1666667 0.3639300 0.0000000), wk = 0.0277778
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k( 24) = ( 0.1666667 0.4572453 0.0000000), wk = 0.0277778
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k( 25) = ( 0.1666667 0.5505607 0.0000000), wk = 0.0277778
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k( 26) = ( 0.1666667 -0.4759084 0.0000000), wk = 0.0277778
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k( 27) = ( 0.1666667 -0.3825930 0.0000000), wk = 0.0277778
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k( 28) = ( 0.1666667 -0.2892777 0.0000000), wk = 0.0277778
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k( 29) = ( 0.1666667 -0.1959623 0.0000000), wk = 0.0277778
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k( 30) = ( 0.1666667 -0.1026469 0.0000000), wk = 0.0277778
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k( 31) = ( 0.1666667 -0.0093315 0.0000000), wk = 0.0277778
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k( 32) = ( 0.2500000 0.1259758 0.0000000), wk = 0.0277778
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k( 33) = ( 0.2500000 0.2192911 0.0000000), wk = 0.0277778
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k( 34) = ( 0.2500000 0.3126065 0.0000000), wk = 0.0277778
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k( 35) = ( 0.2500000 0.4059219 0.0000000), wk = 0.0277778
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k( 36) = ( 0.2500000 0.4992372 0.0000000), wk = 0.0277778
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k( 37) = ( 0.2500000 0.5925526 0.0000000), wk = 0.0277778
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k( 38) = ( 0.2500000 -0.4339165 0.0000000), wk = 0.0277778
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k( 39) = ( 0.2500000 -0.3406011 0.0000000), wk = 0.0277778
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k( 40) = ( 0.2500000 -0.2472857 0.0000000), wk = 0.0277778
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k( 41) = ( 0.2500000 -0.1539704 0.0000000), wk = 0.0277778
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k( 42) = ( 0.2500000 -0.0606550 0.0000000), wk = 0.0277778
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k( 43) = ( 0.2500000 0.0326604 0.0000000), wk = 0.0277778
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k( 44) = ( 0.3333333 0.1679677 0.0000000), wk = 0.0277778
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k( 45) = ( 0.3333333 0.2612830 0.0000000), wk = 0.0277778
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k( 46) = ( 0.3333333 0.3545984 0.0000000), wk = 0.0277778
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k( 47) = ( 0.3333333 0.4479138 0.0000000), wk = 0.0277778
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k( 48) = ( 0.3333333 0.5412292 0.0000000), wk = 0.0277778
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k( 49) = ( 0.3333333 0.6345445 0.0000000), wk = 0.0277778
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k( 50) = ( 0.3333333 -0.3919246 0.0000000), wk = 0.0277778
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k( 51) = ( 0.3333333 -0.2986092 0.0000000), wk = 0.0277778
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k( 52) = ( 0.3333333 -0.2052938 0.0000000), wk = 0.0277778
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k( 53) = ( 0.3333333 -0.1119784 0.0000000), wk = 0.0277778
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k( 54) = ( 0.3333333 -0.0186631 0.0000000), wk = 0.0277778
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k( 55) = ( 0.3333333 0.0746523 0.0000000), wk = 0.0277778
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k( 56) = ( 0.4166667 0.2099596 0.0000000), wk = 0.0277778
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k( 57) = ( 0.4166667 0.3032750 0.0000000), wk = 0.0277778
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k( 58) = ( 0.4166667 0.3965903 0.0000000), wk = 0.0277778
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k( 59) = ( 0.4166667 0.4899057 0.0000000), wk = 0.0277778
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k( 60) = ( 0.4166667 0.5832211 0.0000000), wk = 0.0277778
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k( 61) = ( 0.4166667 0.6765364 0.0000000), wk = 0.0277778
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k( 62) = ( 0.4166667 -0.3499326 0.0000000), wk = 0.0277778
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k( 63) = ( 0.4166667 -0.2566173 0.0000000), wk = 0.0277778
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k( 64) = ( 0.4166667 -0.1633019 0.0000000), wk = 0.0277778
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k( 65) = ( 0.4166667 -0.0699865 0.0000000), wk = 0.0277778
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k( 66) = ( 0.4166667 0.0233288 0.0000000), wk = 0.0277778
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k( 67) = ( 0.4166667 0.1166442 0.0000000), wk = 0.0277778
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k( 68) = ( -0.5000000 -0.2519515 0.0000000), wk = 0.0138889
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k( 69) = ( -0.5000000 -0.1586361 0.0000000), wk = 0.0277778
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k( 70) = ( -0.5000000 -0.0653208 0.0000000), wk = 0.0277778
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k( 71) = ( -0.5000000 0.0279946 0.0000000), wk = 0.0277778
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k( 72) = ( -0.5000000 0.1213100 0.0000000), wk = 0.0277778
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k( 73) = ( -0.5000000 0.2146254 0.0000000), wk = 0.0277778
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k( 74) = ( -0.5000000 -0.8118437 0.0000000), wk = 0.0138889
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Dense grid: 19689 G-vectors FFT dimensions: ( 20, 20, 120)
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Estimated max dynamical RAM per process > 9.21MB
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Estimated total allocated dynamical RAM > 36.84MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000142
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starting charge 7.99993, renormalised to 7.98000
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negative rho (up, down): 1.419E-04 0.000E+00
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 10.0
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negative rho (up, down): 3.093E-04 0.000E+00
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total cpu time spent up to now is 4.4 secs
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total energy = -22.72528697 Ry
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Harris-Foulkes estimate = -22.77402541 Ry
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estimated scf accuracy < 0.08814717 Ry
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iteration # 2 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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ethr = 1.10E-03, avg # of iterations = 5.3
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negative rho (up, down): 4.340E-04 0.000E+00
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total cpu time spent up to now is 6.7 secs
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total energy = -22.74366405 Ry
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Harris-Foulkes estimate = -22.74510776 Ry
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estimated scf accuracy < 0.00312537 Ry
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iteration # 3 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 4 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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ethr = 3.92E-05, avg # of iterations = 19.8
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negative rho (up, down): 5.862E-04 0.000E+00
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total cpu time spent up to now is 14.3 secs
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total energy = -22.74995731 Ry
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Harris-Foulkes estimate = -22.75021584 Ry
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estimated scf accuracy < 0.00056800 Ry
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iteration # 4 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 4 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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ethr = 7.12E-06, avg # of iterations = 20.0
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negative rho (up, down): 6.151E-04 0.000E+00
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total cpu time spent up to now is 20.6 secs
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total energy = -22.75017043 Ry
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Harris-Foulkes estimate = -22.75033309 Ry
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estimated scf accuracy < 0.00023727 Ry
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iteration # 5 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
|
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c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.97E-06, avg # of iterations = 18.9
|
|
|
|
negative rho (up, down): 6.257E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 25.3 secs
|
|
|
|
total energy = -22.75022601 Ry
|
|
Harris-Foulkes estimate = -22.75022666 Ry
|
|
estimated scf accuracy < 0.00000135 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.70E-08, avg # of iterations = 13.8
|
|
|
|
negative rho (up, down): 6.281E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 30.4 secs
|
|
|
|
total energy = -22.75024279 Ry
|
|
Harris-Foulkes estimate = -22.75024444 Ry
|
|
estimated scf accuracy < 0.00000442 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.70E-08, avg # of iterations = 5.7
|
|
|
|
negative rho (up, down): 6.328E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 32.6 secs
|
|
|
|
total energy = -22.75024182 Ry
|
|
Harris-Foulkes estimate = -22.75024297 Ry
|
|
estimated scf accuracy < 0.00000157 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.70E-08, avg # of iterations = 5.4
|
|
|
|
negative rho (up, down): 6.332E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 35.1 secs
|
|
|
|
total energy = -22.75024237 Ry
|
|
Harris-Foulkes estimate = -22.75024246 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.72E-09, avg # of iterations = 4.5
|
|
|
|
negative rho (up, down): 6.334E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 37.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-26.9172 -15.5552 -13.7165 -11.2780 -5.4000 -5.0018 -4.1252 -3.3608
|
|
|
|
k = 0.0000 0.0933 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-26.7842 -15.3994 -14.1981 -11.6455 -5.2223 -4.6921 -3.9396 -3.1806
|
|
|
|
k = 0.0000 0.1866 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-26.3871 -15.4427 -14.9363 -12.4429 -4.6839 -4.1317 -3.3872 -2.6344
|
|
|
|
k = 0.0000 0.2799 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-25.7326 -17.0800 -14.1815 -13.2601 -4.0214 -3.8620 -3.7304 -2.4757
|
|
|
|
k = 0.0000 0.3733 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-24.8361 -18.8204 -13.9082 -13.1738 -5.7668 -3.9089 -2.5064 -1.2001
|
|
|
|
k = 0.0000 0.4666 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-23.7454 -20.4642 -14.3151 -12.0395 -7.4388 -4.0183 -0.9092 0.4181
|
|
|
|
k = 0.0000-0.5599 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-22.9007 -21.5001 -14.4533 -11.3571 -8.3116 -4.0670 0.9649 0.9881
|
|
|
|
k = 0.0833 0.0420 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-26.7842 -15.4093 -13.8751 -12.1041 -5.2252 -4.4208 -3.9336 -3.1847
|
|
|
|
k = 0.0833 0.1353 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-26.5333 -15.1262 -14.5716 -12.8868 -4.8855 -3.9173 -3.5655 -2.8472
|
|
|
|
k = 0.0833 0.2286 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-26.0223 -15.9922 -14.5426 -13.6873 -4.1865 -3.3425 -3.1218 -2.8479
|
|
|
|
k = 0.0833 0.3219 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-25.2619 -17.7141 -14.3399 -13.6811 -4.7688 -3.2628 -3.0059 -1.7904
|
|
|
|
k = 0.0833 0.4153 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.2771 -19.4519 -14.7760 -12.6012 -6.5091 -3.2822 -1.6856 -0.3683
|
|
|
|
k = 0.0833 0.5086 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-23.1726 -20.9838 -14.9555 -11.5232 -7.9819 -3.4268 0.0323 1.3596
|
|
|
|
k = 0.0833-0.5179 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-23.0409 -21.1759 -14.8568 -11.3799 -8.1755 -3.5077 0.2310 1.5659
|
|
|
|
k = 0.0833-0.4246 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-24.1426 -19.7740 -14.4734 -12.3919 -6.8594 -3.5218 -1.5301 -0.2117
|
|
|
|
k = 0.0833-0.3313 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-25.1594 -18.1475 -13.8206 -13.5023 -5.1477 -3.5729 -2.9753 -1.6791
|
|
|
|
k = 0.0833-0.2380 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-25.9511 -16.5359 -14.4126 -12.9650 -4.0875 -3.8904 -3.4420 -2.7879
|
|
|
|
k = 0.0833-0.1446 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-26.4914 -15.1170 -15.0474 -12.1292 -4.8204 -4.4385 -3.5398 -2.7879
|
|
|
|
k = 0.0833-0.0513 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-26.7704 -15.3831 -14.1232 -11.7500 -5.2021 -4.6678 -3.9232 -3.1642
|
|
|
|
k = 0.1667 0.0840 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-26.3888 -14.9794 -14.2829 -13.8776 -4.6864 -3.7107 -3.3740 -2.6942
|
|
|
|
k = 0.1667 0.1773 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-26.0250 -15.1137 -14.6956 -14.5787 -4.1889 -3.2550 -2.9685 -2.8371
|
|
|
|
k = 0.1667 0.2706 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-25.4094 -16.5966 -15.3716 -13.8903 -4.1963 -3.3290 -2.3451 -1.9324
|
|
|
|
k = 0.1667 0.3639 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-24.5598 -18.2808 -15.8751 -12.9459 -5.7092 -2.2016 -1.7403 -0.7343
|
|
|
|
k = 0.1667 0.4572 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-23.5204 -19.9311 -16.1278 -11.8285 -7.2811 -1.9393 -0.5304 0.7638
|
|
|
|
k = 0.1667 0.5506 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-22.5704 -21.1829 -16.0918 -10.9233 -8.4166 -2.1164 1.1076 1.5657
|
|
|
|
k = 0.1667-0.4759 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.2130 -20.5216 -15.7435 -11.3927 -7.8957 -2.3371 -0.2031 1.1282
|
|
|
|
k = 0.1667-0.3826 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-24.3129 -19.1234 -15.0787 -12.5303 -6.4274 -2.7357 -1.8047 -0.4867
|
|
|
|
k = 0.1667-0.2893 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-25.2310 -17.6967 -14.1615 -13.5672 -4.8432 -3.5136 -3.0862 -1.7876
|
|
|
|
k = 0.1667-0.1960 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-25.9095 -16.3617 -14.3621 -13.2384 -4.3365 -4.0246 -3.3852 -2.7323
|
|
|
|
k = 0.1667-0.1026 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-26.3320 -15.2040 -14.8706 -12.7870 -4.6074 -4.4617 -3.3200 -2.5905
|
|
|
|
k = 0.1667-0.0093 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-26.4922 -15.0782 -14.4060 -13.0863 -4.8259 -3.8393 -3.5259 -2.8008
|
|
|
|
k = 0.2500 0.1260 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-25.7432 -15.9058 -14.7471 -14.2931 -3.8557 -3.6085 -3.4430 -2.4730
|
|
|
|
k = 0.2500 0.2193 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-25.2790 -16.7316 -15.5084 -13.7986 -4.3560 -3.2069 -3.0280 -1.7959
|
|
|
|
k = 0.2500 0.3126 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-24.5808 -17.5368 -16.6825 -13.0392 -5.4362 -2.1600 -1.7742 -0.7666
|
|
|
|
k = 0.2500 0.4059 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-23.6812 -18.7808 -17.3684 -12.0544 -6.7139 -0.9734 -0.4185 0.5679
|
|
|
|
k = 0.2500 0.4992 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-22.6614 -20.2448 -17.4653 -10.9398 -8.0615 -0.6778 0.5860 1.4943
|
|
|
|
k = 0.2500 0.5926 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-22.1880 -20.9889 -17.1504 -10.3370 -8.7785 -1.2103 0.9715 1.6506
|
|
|
|
k = 0.2500-0.4339 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-23.2141 -20.0475 -16.4355 -11.3054 -7.7507 -2.2170 -0.2939 1.0198
|
|
|
|
k = 0.2500-0.3406 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-24.2381 -18.9335 -15.4108 -12.4318 -6.3732 -3.5318 -1.7173 -0.3975
|
|
|
|
k = 0.2500-0.2473 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-25.0463 -17.8234 -14.3813 -13.3623 -5.0307 -4.5941 -2.8358 -1.5326
|
|
|
|
k = 0.2500-0.1540 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-25.6081 -16.7188 -14.0325 -13.8483 -4.8101 -3.8546 -3.6079 -2.3135
|
|
|
|
k = 0.2500-0.0607 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-25.9128 -15.7062 -14.4149 -14.0886 -4.0403 -3.8800 -3.1107 -2.7273
|
|
|
|
k = 0.2500 0.0327 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-25.9572 -15.2072 -14.6219 -14.5015 -4.0929 -3.1322 -3.0305 -2.7660
|
|
|
|
k = 0.3333 0.1680 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-24.8819 -17.8360 -15.1776 -13.4205 -5.0349 -3.8154 -2.4960 -1.2004
|
|
|
|
k = 0.3333 0.2613 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.3525 -18.5366 -15.8573 -12.8904 -5.7791 -3.2792 -1.6910 -0.3803
|
|
|
|
k = 0.3333 0.3546 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-23.6382 -19.0214 -17.0582 -12.1438 -6.6195 -1.8214 -0.5962 0.6428
|
|
|
|
k = 0.3333 0.4479 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-22.8110 -19.4710 -18.1480 -11.2271 -7.5851 -0.1815 0.4135 0.9208
|
|
|
|
k = 0.3333 0.5412 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-21.9891 -20.4965 -18.1821 -10.1947 -8.7028 -0.5514 0.6019 2.0772
|
|
|
|
k = 0.3333 0.6345 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-21.9191 -21.0280 -17.4193 -9.9194 -9.0776 -2.0161 0.9472 1.7247
|
|
|
|
k = 0.3333-0.3919 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-22.9919 -20.2959 -16.3012 -11.0809 -7.9337 -3.6528 -0.0116 1.2884
|
|
|
|
k = 0.3333-0.2986 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.9158 -19.4310 -15.2197 -12.0982 -6.7684 -4.9147 -1.2699 0.0565
|
|
|
|
k = 0.3333-0.2053 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-24.6100 -18.4504 -14.6690 -12.8980 -5.6534 -5.2403 -2.2262 -0.9138
|
|
|
|
k = 0.3333-0.1120 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-25.0562 -17.4048 -14.9151 -13.4413 -4.7386 -4.3611 -2.8352 -1.5299
|
|
|
|
k = 0.3333-0.0187 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-25.2482 -16.5788 -15.5101 -13.7101 -4.2954 -3.0916 -2.6710 -1.7777
|
|
|
|
k = 0.3333 0.0747 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-25.1871 -16.9970 -15.2747 -13.7004 -4.4652 -3.1651 -2.9601 -1.6720
|
|
|
|
k = 0.4167 0.2100 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-23.9206 -19.4686 -15.4651 -12.5452 -6.3736 -3.9861 -0.9009 0.4150
|
|
|
|
k = 0.4167 0.3033 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-23.4685 -19.8953 -16.0151 -12.1378 -6.8365 -3.4062 0.0105 1.2696
|
|
|
|
k = 0.4167 0.3966 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.0039 -19.9188 -17.0999 -11.6228 -7.2525 -1.8645 0.8217 1.1296
|
|
|
|
k = 0.4167 0.4899 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-22.6069 -19.7350 -18.0863 -11.0491 -7.7361 -0.1815 0.3717 0.6739
|
|
|
|
k = 0.4167 0.5832 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-22.2173 -20.4101 -17.7815 -10.4701 -8.3813 -1.8003 0.7499 1.9029
|
|
|
|
k = 0.4167 0.6765 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-21.7237 -21.5243 -16.7119 -10.1944 -8.8240 -3.6556 1.3445 2.0835
|
|
|
|
k = 0.4167-0.3499 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-22.5415 -21.0581 -15.6712 -10.7747 -8.3323 -5.0839 0.6222 1.9147
|
|
|
|
k = 0.4167-0.2566 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-23.3567 -20.2097 -15.1716 -11.5574 -7.4437 -5.5606 -0.4751 0.8616
|
|
|
|
k = 0.4167-0.1633 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.9400 -19.2071 -15.4867 -12.2046 -6.5185 -4.7975 -1.2706 0.0600
|
|
|
|
k = 0.4167-0.0700 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-24.2801 -18.1872 -16.2657 -12.6359 -5.8223 -3.1030 -1.7139 -0.3875
|
|
|
|
k = 0.4167 0.0233 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-24.3779 -17.9647 -16.4082 -12.8295 -5.6218 -1.8095 -1.7489 -0.8596
|
|
|
|
k = 0.4167 0.1166 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-24.2470 -18.7447 -15.7093 -12.7906 -5.8981 -3.3375 -1.5218 -0.2122
|
|
|
|
k =-0.5000-0.2520 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.3622 -20.2552 -15.5654 -12.1204 -6.9668 -4.0508 0.8554 1.0816
|
|
|
|
k =-0.5000-0.1586 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-23.4011 -19.9966 -15.9645 -12.0875 -6.8961 -3.4324 0.2268 1.3896
|
|
|
|
k =-0.5000-0.0653 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.4403 -19.3600 -16.8869 -11.9694 -6.7970 -1.8309 -0.2391 0.5747
|
|
|
|
k =-0.5000 0.0280 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-23.3585 -19.0250 -17.4463 -11.7283 -6.9408 -1.4513 -0.2940 0.2876
|
|
|
|
k =-0.5000 0.1213 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-23.0856 -19.8905 -16.6827 -11.3455 -7.4735 -3.4708 -0.0228 1.2014
|
|
|
|
k =-0.5000 0.2146 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-22.5946 -20.9469 -15.7505 -10.8763 -8.1808 -5.0477 0.6210 1.8813
|
|
|
|
k =-0.5000-0.8118 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-21.9668 -21.7784 -15.3402 -10.6033 -8.5607 -5.6715 1.4510 1.7046
|
|
|
|
the Fermi energy is -9.9659 ev
|
|
|
|
! total energy = -22.75024243 Ry
|
|
Harris-Foulkes estimate = -22.75024244 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1047.41212697 Ry
|
|
hartree contribution = 522.82179123 Ry
|
|
xc contribution = -6.57795669 Ry
|
|
ewald contribution = 508.41807647 Ry
|
|
smearing contrib. (-TS) = -0.00002647 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.07249795 -0.03985689 0.00000000
|
|
atom 2 type 1 force = 0.07249795 0.03985689 0.00000000
|
|
|
|
Total force = 0.117000 Total SCF correction = 0.000003
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -102.52
|
|
-0.00087103 -0.00015871 0.00000000 -128.13 -23.35 0.00
|
|
-0.00015871 -0.00121971 0.00000000 -23.35 -179.43 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
BFGS Geometry Optimization
|
|
|
|
number of scf cycles = 1
|
|
number of bfgs steps = 0
|
|
|
|
enthalpy new = -22.7502424283 Ry
|
|
|
|
new trust radius = 0.1597843618 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
new unit-cell volume = 640.18630 a.u.^3 ( 94.86582 Ang^3 )
|
|
density = 0.42047 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.588268975 -0.010498037 0.000000000
|
|
-1.174096090 2.295526310 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.037445169 -0.020296009 0.000000000
|
|
C 0.031384125 1.501317715 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc3_vc-relax_p002.save
|
|
Check: negative starting charge= -0.000142
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000225
|
|
|
|
negative rho (up, down): 7.162E-04 0.000E+00
|
|
extrapolated charge 7.54456, renormalised to 7.98000
|
|
|
|
total cpu time spent up to now is 38.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 24.8
|
|
|
|
negative rho (up, down): 6.799E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 53.1 secs
|
|
|
|
total energy = -23.07917909 Ry
|
|
Harris-Foulkes estimate = -81.12511347 Ry
|
|
estimated scf accuracy < 0.00504536 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 6.32E-05, avg # of iterations = 19.7
|
|
|
|
negative rho (up, down): 5.663E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 61.7 secs
|
|
|
|
total energy = -22.79511883 Ry
|
|
Harris-Foulkes estimate = -22.79578256 Ry
|
|
estimated scf accuracy < 0.00203252 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.55E-05, avg # of iterations = 17.2
|
|
|
|
negative rho (up, down): 4.720E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 65.9 secs
|
|
|
|
total energy = -22.79503223 Ry
|
|
Harris-Foulkes estimate = -22.79522475 Ry
|
|
estimated scf accuracy < 0.00051090 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 6.40E-06, avg # of iterations = 13.1
|
|
|
|
negative rho (up, down): 4.752E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 69.9 secs
|
|
|
|
total energy = -22.79522120 Ry
|
|
Harris-Foulkes estimate = -22.79523855 Ry
|
|
estimated scf accuracy < 0.00002635 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.30E-07, avg # of iterations = 11.2
|
|
|
|
negative rho (up, down): 4.617E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 74.0 secs
|
|
|
|
total energy = -22.79524510 Ry
|
|
Harris-Foulkes estimate = -22.79525235 Ry
|
|
estimated scf accuracy < 0.00001672 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.09E-07, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 4.613E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 75.8 secs
|
|
|
|
total energy = -22.79524694 Ry
|
|
Harris-Foulkes estimate = -22.79524703 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.11E-09, avg # of iterations = 9.4
|
|
|
|
negative rho (up, down): 4.603E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 79.6 secs
|
|
|
|
total energy = -22.79524925 Ry
|
|
Harris-Foulkes estimate = -22.79524952 Ry
|
|
estimated scf accuracy < 0.00000055 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.11E-09, avg # of iterations = 3.2
|
|
|
|
negative rho (up, down): 4.598E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 81.4 secs
|
|
|
|
total energy = -22.79524881 Ry
|
|
Harris-Foulkes estimate = -22.79524929 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-09, avg # of iterations = 4.1
|
|
|
|
negative rho (up, down): 4.597E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 83.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.5354 -16.0528 -12.7691 -12.5014 -5.6589 -4.3452 -3.5424 -3.1170
|
|
|
|
k = 0.0004 0.0963 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.3926 -15.8871 -13.3685 -12.7846 -5.4661 -4.1511 -3.3521 -2.8391
|
|
|
|
k = 0.0008 0.1925 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-26.9662 -15.3951 -14.8814 -13.4135 -4.8883 -3.5689 -2.7878 -2.5688
|
|
|
|
k = 0.0012 0.2888 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-26.2629 -16.7761 -14.5956 -14.1167 -3.9430 -3.4975 -2.7601 -2.5583
|
|
|
|
k = 0.0016 0.3850 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-25.2985 -18.7268 -14.7093 -13.5369 -5.3946 -3.0299 -2.5669 -1.2278
|
|
|
|
k = 0.0020 0.4813 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.1252 -20.5349 -15.0941 -12.3707 -7.1280 -3.2429 -0.8687 0.5044
|
|
|
|
k =-0.0023-0.5775 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.2238 -21.6541 -15.2266 -11.7048 -7.9960 -3.3217 1.1264 1.1698
|
|
|
|
k = 0.0854 0.0437 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.3937 -15.8897 -13.1608 -13.0053 -5.4680 -4.1530 -3.3536 -2.8068
|
|
|
|
k = 0.0858 0.1399 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-27.1218 -15.5775 -14.0926 -13.6076 -5.1000 -3.7815 -2.9909 -2.4555
|
|
|
|
k = 0.0861 0.2362 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-26.5697 -15.7037 -14.9464 -14.3731 -4.3485 -3.0262 -2.7735 -2.2525
|
|
|
|
k = 0.0865 0.3324 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-25.7478 -17.5980 -15.0370 -14.0247 -4.4913 -3.2132 -2.2031 -1.8357
|
|
|
|
k = 0.0869 0.4287 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.6822 -19.4865 -15.4999 -12.8880 -6.2848 -2.4534 -1.6912 -0.3339
|
|
|
|
k = 0.0873 0.5249 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-23.4926 -21.1285 -15.7129 -11.8120 -7.7389 -2.6282 0.1377 1.5115
|
|
|
|
k = 0.0830-0.5338 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-23.3871 -21.2694 -15.6554 -11.7349 -7.8315 -2.6657 0.3331 1.6977
|
|
|
|
k = 0.0834-0.4376 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-24.5684 -19.7076 -15.3290 -12.7642 -6.4467 -2.5460 -1.5445 -0.1814
|
|
|
|
k = 0.0838-0.3413 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-25.6579 -17.8684 -14.7602 -13.9143 -4.6415 -3.0844 -2.2960 -1.7432
|
|
|
|
k = 0.0842-0.2451 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-26.5058 -16.0113 -14.8638 -14.0213 -4.2618 -2.9398 -2.8702 -2.1340
|
|
|
|
k = 0.0846-0.1488 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-27.0837 -15.5268 -14.3677 -13.2873 -5.0473 -3.7279 -2.9387 -2.4410
|
|
|
|
k = 0.0850-0.0526 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-27.3810 -15.8727 -13.2629 -12.8872 -5.4504 -4.1347 -3.3354 -2.8069
|
|
|
|
k = 0.1707 0.0873 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-26.9708 -15.4061 -14.7437 -13.5756 -4.8949 -3.5748 -2.7983 -2.5118
|
|
|
|
k = 0.1711 0.1836 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-26.5733 -15.6318 -14.9554 -14.4531 -4.3537 -3.0302 -2.7682 -2.2455
|
|
|
|
k = 0.1715 0.2798 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-25.9024 -16.7531 -15.6790 -14.1990 -4.0910 -3.4302 -2.0975 -1.3661
|
|
|
|
k = 0.1719 0.3761 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-24.9750 -18.3448 -16.4745 -13.1776 -5.6466 -2.1429 -0.8745 -0.5782
|
|
|
|
k = 0.1723 0.4723 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-23.8389 -20.0571 -16.8492 -12.0067 -7.2112 -0.9425 -0.4631 0.8669
|
|
|
|
k = 0.1727 0.5686 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-22.8472 -21.3080 -16.9021 -11.1924 -8.1850 -1.0377 1.2211 1.6262
|
|
|
|
k = 0.1684-0.4902 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.5933 -20.4561 -16.6463 -11.7657 -7.4862 -1.0176 -0.1553 1.1932
|
|
|
|
k = 0.1688-0.3939 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-24.7674 -18.8504 -16.0849 -12.9311 -5.9255 -1.8559 -0.8841 -0.4919
|
|
|
|
k = 0.1692-0.2977 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-25.7472 -17.2254 -15.2479 -14.0003 -4.2699 -3.2188 -1.8790 -1.7627
|
|
|
|
k = 0.1696-0.2014 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-26.4706 -15.7773 -14.8191 -14.3125 -4.2139 -3.0245 -2.8797 -2.7776
|
|
|
|
k = 0.1700-0.1052 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-26.9197 -15.3371 -14.6159 -13.7114 -4.8252 -3.5054 -3.2665 -2.7167
|
|
|
|
k = 0.1703-0.0089 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-27.0870 -15.5348 -14.1665 -13.5142 -5.0525 -3.7334 -2.9454 -2.4235
|
|
|
|
k = 0.2561 0.1310 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-26.2740 -16.6810 -14.6226 -14.2314 -3.9594 -3.4550 -2.6995 -2.5410
|
|
|
|
k = 0.2565 0.2272 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-25.7588 -17.5349 -15.1040 -14.0517 -4.4604 -3.2200 -2.1242 -1.8364
|
|
|
|
k = 0.2569 0.3235 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-24.9835 -18.3015 -16.5143 -13.1980 -5.6220 -2.1470 -0.8469 -0.5173
|
|
|
|
k = 0.2573 0.4197 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-23.9783 -19.1764 -17.7790 -12.1136 -6.9122 -0.7540 0.4750 0.9735
|
|
|
|
k = 0.2577 0.5160 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-22.8401 -20.4628 -18.2415 -10.9573 -8.1812 0.5604 0.8274 1.5808
|
|
|
|
k = 0.2580 0.6122 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-22.4914 -20.9377 -18.1017 -10.6504 -8.4888 0.5491 0.9094 1.6914
|
|
|
|
k = 0.2538-0.4465 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-23.6162 -19.7973 -17.4819 -11.7007 -7.2991 -0.5324 -0.2785 1.0197
|
|
|
|
k = 0.2541-0.3503 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-24.7034 -18.6153 -16.4281 -12.8445 -5.8696 -2.2660 -1.7867 -0.4208
|
|
|
|
k = 0.2545-0.2540 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-25.5618 -17.5138 -15.2807 -13.7896 -4.5196 -3.5803 -2.9697 -1.6235
|
|
|
|
k = 0.2549-0.1578 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-26.1571 -16.4416 -14.5838 -14.4625 -3.9132 -3.7820 -3.3918 -2.4511
|
|
|
|
k = 0.2553-0.0615 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-26.4765 -15.6242 -14.8324 -14.4871 -4.2218 -3.0024 -2.8765 -2.7456
|
|
|
|
k = 0.2557 0.0347 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-26.5153 -15.8551 -14.8861 -14.2072 -4.2755 -2.9524 -2.8306 -2.1424
|
|
|
|
k = 0.3415 0.1746 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-25.3223 -18.6474 -14.7916 -13.5922 -5.3232 -2.9229 -2.5841 -1.2490
|
|
|
|
k = 0.3419 0.2709 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7098 -19.4182 -15.5559 -12.9505 -6.2100 -2.3386 -1.7108 -0.3561
|
|
|
|
k = 0.3422 0.3672 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-23.8720 -19.9824 -16.8989 -12.0736 -7.1308 -0.8052 -0.4762 0.8444
|
|
|
|
k = 0.3426 0.4634 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-22.8803 -20.3733 -18.2949 -11.0222 -8.1051 0.5956 0.9387 1.5672
|
|
|
|
k = 0.3430 0.5597 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-21.9146 -20.9873 -18.9363 -9.8870 -9.1691 0.6287 0.8795 2.6337
|
|
|
|
k = 0.3434 0.6559 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-22.2584 -20.9600 -18.3375 -10.3669 -8.6719 -0.7120 0.8680 1.9014
|
|
|
|
k = 0.3391-0.4029 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-23.4002 -20.2285 -17.1414 -11.5029 -7.5055 -2.5930 -0.0026 1.3037
|
|
|
|
k = 0.3395-0.3066 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-24.3729 -19.3900 -15.9547 -12.5059 -6.3585 -4.0164 -1.3312 0.0392
|
|
|
|
k = 0.3399-0.2104 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-25.1044 -18.4178 -15.2977 -13.2907 -5.2921 -4.4260 -2.3394 -0.9863
|
|
|
|
k = 0.3403-0.1141 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-25.5708 -17.4263 -15.3791 -13.8084 -4.4759 -3.5569 -2.9806 -1.6345
|
|
|
|
k = 0.3407-0.0179 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-25.7625 -17.0495 -15.4416 -14.0343 -4.1996 -3.2377 -1.9048 -1.7014
|
|
|
|
k = 0.3411 0.0784 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-25.6780 -17.7533 -14.8903 -13.9603 -4.5686 -3.1042 -2.1824 -1.7601
|
|
|
|
k = 0.4268 0.2183 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.1803 -20.4385 -15.1580 -12.4781 -7.0011 -3.1190 -0.9026 0.4671
|
|
|
|
k = 0.4272 0.3146 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-23.5748 -21.0078 -15.7680 -11.9421 -7.5896 -2.4978 0.1059 1.4764
|
|
|
|
k = 0.4276 0.4108 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-22.9722 -21.1298 -16.9676 -11.3422 -8.0106 -0.8717 1.1882 1.5303
|
|
|
|
k = 0.4280 0.5071 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-22.6101 -20.7302 -18.1998 -10.7988 -8.3142 0.8143 0.8691 1.5154
|
|
|
|
k = 0.4284 0.6033 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-22.3398 -20.8222 -18.3992 -10.4579 -8.5655 -0.6856 0.8291 1.8729
|
|
|
|
k = 0.4288 0.6996 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.1054 -21.6388 -17.3853 -10.6085 -8.4959 -2.6980 1.3848 2.1574
|
|
|
|
k = 0.4245-0.3592 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-22.9472 -21.1933 -16.3005 -11.2350 -7.9391 -4.2407 0.6590 1.9798
|
|
|
|
k = 0.4249-0.2629 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-23.7839 -20.3481 -15.7538 -11.9476 -7.1348 -4.7683 -0.5070 0.8731
|
|
|
|
k = 0.4253-0.1667 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-24.3859 -19.3412 -16.0023 -12.5290 -6.3168 -4.0002 -1.3450 0.0267
|
|
|
|
k = 0.4257-0.0704 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-24.7265 -18.4674 -16.5752 -12.8898 -5.7862 -2.2263 -1.8095 -0.4442
|
|
|
|
k = 0.4260 0.0258 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-24.7991 -18.7027 -16.2280 -12.9972 -5.8190 -1.8886 -0.6574 -0.5201
|
|
|
|
k = 0.4264 0.1221 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-24.6096 -19.6036 -15.4189 -12.8504 -6.3320 -2.4141 -1.5779 -0.2162
|
|
|
|
k =-0.5122-0.2620 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.3575 -21.4835 -15.2846 -11.8657 -7.8146 -3.1938 1.0513 1.1484
|
|
|
|
k =-0.5118-0.1657 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-23.4898 -21.1214 -15.7212 -11.8832 -7.6580 -2.5300 0.2839 1.6395
|
|
|
|
k =-0.5114-0.0695 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.6631 -20.3098 -16.7418 -11.8852 -7.3318 -0.8335 -0.2040 1.1257
|
|
|
|
k =-0.5110 0.0268 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-23.6659 -19.6206 -17.6250 -11.7869 -7.1756 -0.4480 -0.2996 0.9709
|
|
|
|
k =-0.5106 0.1230 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-23.4344 -20.1387 -17.2080 -11.5545 -7.4302 -2.5712 -0.0349 1.2637
|
|
|
|
k =-0.5102 0.2193 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-22.9652 -21.1649 -16.3147 -11.2528 -7.9146 -4.2351 0.6406 1.9605
|
|
|
|
k =-0.5145-0.8395 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-22.4747 -21.8685 -15.9097 -11.0935 -8.1692 -4.8844 1.5720 1.7247
|
|
|
|
the Fermi energy is -10.0481 ev
|
|
|
|
! total energy = -22.79524886 Ry
|
|
Harris-Foulkes estimate = -22.79524887 Ry
|
|
estimated scf accuracy < 6.0E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1104.41245462 Ry
|
|
hartree contribution = 551.28381279 Ry
|
|
xc contribution = -6.66810987 Ry
|
|
ewald contribution = 537.00137394 Ry
|
|
smearing contrib. (-TS) = 0.00012890 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01522734 -0.00444539 0.00000000
|
|
atom 2 type 1 force = 0.01522734 0.00444539 0.00000000
|
|
|
|
Total force = 0.022434 Total SCF correction = 0.000008
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -88.92
|
|
-0.00080837 -0.00023193 0.00000000 -118.92 -34.12 0.00
|
|
-0.00023193 -0.00100505 0.00000000 -34.12 -147.85 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
enthalpy old = -22.7502424283 Ry
|
|
enthalpy new = -22.7952488596 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.1767103963 bohr
|
|
new conv_thr = 0.0000000015 Ry
|
|
|
|
new unit-cell volume = 602.01649 a.u.^3 ( 89.20964 Ang^3 )
|
|
density = 0.44713 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.520329526 -0.028493749 0.000000000
|
|
-1.159666538 2.225362056 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.054183296 -0.026912609 0.000000000
|
|
C 0.037685546 1.457337105 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc3_vc-relax_p002.save
|
|
Check: negative starting charge= -0.000225
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000315
|
|
|
|
negative rho (up, down): 5.557E-04 0.000E+00
|
|
extrapolated charge 7.47278, renormalised to 7.98000
|
|
|
|
total cpu time spent up to now is 84.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 23.8
|
|
|
|
negative rho (up, down): 3.085E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 98.4 secs
|
|
|
|
total energy = -23.29861209 Ry
|
|
Harris-Foulkes estimate = -94.82417377 Ry
|
|
estimated scf accuracy < 0.00830172 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.04E-04, avg # of iterations = 16.9
|
|
|
|
negative rho (up, down): 3.674E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 106.6 secs
|
|
|
|
total energy = -22.82585358 Ry
|
|
Harris-Foulkes estimate = -22.82699298 Ry
|
|
estimated scf accuracy < 0.00380081 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 4.76E-05, avg # of iterations = 13.3
|
|
|
|
negative rho (up, down): 6.690E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 110.2 secs
|
|
|
|
total energy = -22.82565530 Ry
|
|
Harris-Foulkes estimate = -22.82599115 Ry
|
|
estimated scf accuracy < 0.00113088 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.42E-05, avg # of iterations = 12.8
|
|
|
|
negative rho (up, down): 2.350E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 113.9 secs
|
|
|
|
total energy = -22.82574648 Ry
|
|
Harris-Foulkes estimate = -22.82575010 Ry
|
|
estimated scf accuracy < 0.00007247 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 9.08E-07, avg # of iterations = 17.4
|
|
|
|
negative rho (up, down): 2.358E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 119.4 secs
|
|
|
|
total energy = -22.82582431 Ry
|
|
Harris-Foulkes estimate = -22.82582420 Ry
|
|
estimated scf accuracy < 0.00000104 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.31E-08, avg # of iterations = 9.9
|
|
|
|
negative rho (up, down): 2.950E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 123.3 secs
|
|
|
|
total energy = -22.82583164 Ry
|
|
Harris-Foulkes estimate = -22.82582980 Ry
|
|
estimated scf accuracy < 0.00000210 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.31E-08, avg # of iterations = 5.7
|
|
|
|
negative rho (up, down): 2.914E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 125.4 secs
|
|
|
|
total energy = -22.82583089 Ry
|
|
Harris-Foulkes estimate = -22.82583194 Ry
|
|
estimated scf accuracy < 0.00000573 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 1.31E-08, avg # of iterations = 2.2
|
|
|
|
negative rho (up, down): 2.921E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 127.1 secs
|
|
|
|
total energy = -22.82582988 Ry
|
|
Harris-Foulkes estimate = -22.82583098 Ry
|
|
estimated scf accuracy < 0.00000329 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 1.31E-08, avg # of iterations = 1.6
|
|
|
|
negative rho (up, down): 2.912E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 128.8 secs
|
|
|
|
total energy = -22.82583027 Ry
|
|
Harris-Foulkes estimate = -22.82582994 Ry
|
|
estimated scf accuracy < 0.00000146 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.31E-08, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 2.901E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 130.3 secs
|
|
|
|
total energy = -22.82582957 Ry
|
|
Harris-Foulkes estimate = -22.82583030 Ry
|
|
estimated scf accuracy < 0.00000204 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.31E-08, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 2.910E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 132.0 secs
|
|
|
|
total energy = -22.82582941 Ry
|
|
Harris-Foulkes estimate = -22.82582965 Ry
|
|
estimated scf accuracy < 0.00000067 Ry
|
|
|
|
iteration # 12 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.38E-09, avg # of iterations = 2.1
|
|
|
|
negative rho (up, down): 2.912E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 133.7 secs
|
|
|
|
total energy = -22.82582945 Ry
|
|
Harris-Foulkes estimate = -22.82582948 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 13 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.31E-09, avg # of iterations = 3.4
|
|
|
|
negative rho (up, down): 2.909E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 135.7 secs
|
|
|
|
total energy = -22.82582954 Ry
|
|
Harris-Foulkes estimate = -22.82582950 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 14 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.37E-10, avg # of iterations = 2.4
|
|
|
|
negative rho (up, down): 2.924E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 137.4 secs
|
|
|
|
total energy = -22.82582946 Ry
|
|
Harris-Foulkes estimate = -22.82582955 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 15 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.37E-10, avg # of iterations = 5.7
|
|
|
|
negative rho (up, down): 2.928E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 140.1 secs
|
|
|
|
total energy = -22.82582956 Ry
|
|
Harris-Foulkes estimate = -22.82582955 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 16 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.37E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.927E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 141.7 secs
|
|
|
|
total energy = -22.82582954 Ry
|
|
Harris-Foulkes estimate = -22.82582956 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 17 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.37E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.927E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 143.2 secs
|
|
|
|
total energy = -22.82582955 Ry
|
|
Harris-Foulkes estimate = -22.82582954 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 18 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.37E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.927E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 144.8 secs
|
|
|
|
total energy = -22.82582953 Ry
|
|
Harris-Foulkes estimate = -22.82582955 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 19 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.37E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.922E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 146.3 secs
|
|
|
|
total energy = -22.82582950 Ry
|
|
Harris-Foulkes estimate = -22.82582953 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 20 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.37E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.920E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 147.9 secs
|
|
|
|
total energy = -22.82582949 Ry
|
|
Harris-Foulkes estimate = -22.82582950 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 21 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.07E-10, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 2.920E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 149.6 secs
|
|
|
|
total energy = -22.82582949 Ry
|
|
Harris-Foulkes estimate = -22.82582949 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 22 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-10, avg # of iterations = 3.1
|
|
|
|
negative rho (up, down): 2.918E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 151.4 secs
|
|
|
|
total energy = -22.82582949 Ry
|
|
Harris-Foulkes estimate = -22.82582950 Ry
|
|
estimated scf accuracy < 5.5E-09 Ry
|
|
|
|
iteration # 23 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.87E-11, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 2.920E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 153.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-28.2953 -16.6791 -13.1173 -12.2927 -5.9656 -4.6064 -3.7680 -2.3266
|
|
|
|
k = 0.0011 0.0997 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-28.1424 -16.4996 -13.5157 -12.8304 -5.7588 -4.3977 -3.5621 -2.1353
|
|
|
|
k = 0.0023 0.1993 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-27.6857 -15.9665 -14.8819 -13.7431 -5.1390 -3.7721 -2.9520 -1.9906
|
|
|
|
k = 0.0034 0.2990 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-26.9312 -16.8560 -15.1001 -14.5439 -4.1146 -2.9747 -2.7330 -2.1635
|
|
|
|
k = 0.0045 0.3987 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-25.8938 -18.9349 -15.1906 -13.9532 -5.0358 -2.6829 -2.4361 -1.2530
|
|
|
|
k = 0.0056 0.4983 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.6185 -20.8852 -15.6071 -12.6917 -6.9279 -2.6812 -0.8210 0.6056
|
|
|
|
k =-0.0068-0.5980 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.5852 -22.1508 -15.7502 -11.9747 -7.8700 -2.7577 1.3236 1.3900
|
|
|
|
k = 0.0880 0.0459 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-28.1444 -16.4989 -13.7156 -12.6131 -5.7604 -4.3996 -3.5637 -1.8189
|
|
|
|
k = 0.0891 0.1455 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-27.8497 -16.1515 -14.5297 -13.4182 -5.3598 -3.9950 -3.1656 -1.5074
|
|
|
|
k = 0.0903 0.2452 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-27.2542 -15.9278 -15.4586 -14.5585 -4.5473 -3.1732 -2.4072 -2.1827
|
|
|
|
k = 0.0914 0.3449 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-26.3674 -17.8184 -15.4146 -14.4510 -4.1348 -3.3124 -1.9495 -1.5191
|
|
|
|
k = 0.0925 0.4445 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.2130 -19.8010 -15.9697 -13.2145 -6.0788 -1.8659 -1.6643 -0.2744
|
|
|
|
k = 0.0936 0.5442 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-23.9000 -21.5707 -16.2341 -12.0647 -7.6263 -2.0301 0.2919 1.7277
|
|
|
|
k = 0.0812-0.5521 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-23.8160 -21.6713 -16.2032 -12.0284 -7.6559 -2.0769 0.4394 1.8664
|
|
|
|
k = 0.0824-0.4525 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.1248 -19.9322 -15.8863 -13.1527 -6.1139 -1.9900 -1.5654 -0.1575
|
|
|
|
k = 0.0835-0.3528 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-26.2969 -17.9282 -15.3177 -14.3934 -4.1332 -3.2226 -1.9059 -1.7164
|
|
|
|
k = 0.0846-0.2531 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-27.2035 -15.9017 -15.4139 -14.5792 -4.4838 -3.1098 -2.3673 -2.1039
|
|
|
|
k = 0.0857-0.1535 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-27.8193 -16.1237 -14.1203 -13.8294 -5.3214 -3.9566 -3.1306 -2.0912
|
|
|
|
k = 0.0869-0.0538 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-28.1343 -16.4895 -13.4927 -12.8438 -5.7474 -4.3866 -3.5516 -2.2410
|
|
|
|
k = 0.1760 0.0917 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-27.6935 -15.9631 -15.2250 -13.3506 -5.1454 -3.7788 -2.9548 -1.5654
|
|
|
|
k = 0.1771 0.1914 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-27.2599 -16.1459 -15.4550 -14.3059 -4.5521 -3.1784 -2.3940 -2.2651
|
|
|
|
k = 0.1783 0.2911 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.5314 -17.2216 -15.7475 -14.6154 -3.7817 -3.5492 -2.1618 -1.3883
|
|
|
|
k = 0.1794 0.3907 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-25.5239 -18.7007 -16.8428 -13.4908 -5.4767 -2.1489 -0.7440 -0.0700
|
|
|
|
k = 0.1805 0.4904 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.2812 -20.4511 -17.3623 -12.2198 -7.1430 -0.3960 -0.1695 1.0439
|
|
|
|
k = 0.1816 0.5901 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.1897 -21.7614 -17.4895 -11.4130 -8.0795 -0.3293 1.4643 1.8234
|
|
|
|
k = 0.1692-0.5063 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.0959 -20.6856 -17.2865 -12.1099 -7.2001 -0.3518 -0.1111 1.2833
|
|
|
|
k = 0.1704-0.4066 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-25.3645 -18.8829 -16.7746 -13.3703 -5.4724 -1.9449 -0.5667 -0.2991
|
|
|
|
k = 0.1715-0.3070 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-26.4103 -17.0758 -15.9689 -14.5136 -3.6754 -3.3947 -2.0114 -1.2626
|
|
|
|
k = 0.1726-0.2073 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-27.1789 -15.5999 -15.3827 -14.9167 -4.4495 -3.0755 -2.3133 -2.0936
|
|
|
|
k = 0.1738-0.1076 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-27.6530 -15.9261 -14.6693 -13.9650 -5.0943 -3.7279 -2.9069 -2.5585
|
|
|
|
k = 0.1749-0.0079 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-27.8252 -16.1216 -14.5894 -13.3310 -5.3260 -3.9610 -3.1333 -1.6612
|
|
|
|
k = 0.2640 0.1376 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-26.9482 -17.1580 -15.0885 -14.1621 -4.1282 -3.1213 -2.7463 -1.7825
|
|
|
|
k = 0.2651 0.2372 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-26.3816 -18.0696 -15.0962 -14.4359 -4.2644 -3.3337 -1.9570 -1.2231
|
|
|
|
k = 0.2663 0.3369 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-25.5314 -18.8821 -16.6284 -13.4757 -5.5608 -2.1591 -0.7537 0.4189
|
|
|
|
k = 0.2674 0.4366 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-24.4251 -19.7086 -18.1256 -12.2708 -6.9517 -0.6272 0.7600 1.1644
|
|
|
|
k = 0.2685 0.5363 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.1621 -20.9097 -18.8497 -11.0382 -8.2448 0.8274 1.5222 1.9212
|
|
|
|
k = 0.2696 0.6359 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-22.9148 -21.1585 -18.8469 -10.9244 -8.2969 0.9257 1.6976 1.9971
|
|
|
|
k = 0.2572-0.4604 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.1627 -19.8022 -18.2936 -12.0962 -6.9347 -0.2998 0.6208 1.1003
|
|
|
|
k = 0.2584-0.3608 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-25.3208 -18.6195 -17.1122 -13.3122 -5.4058 -1.8994 -1.2876 -0.4642
|
|
|
|
k = 0.2595-0.2611 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-26.2301 -17.5954 -15.7623 -14.3079 -3.9949 -3.1510 -2.7070 -1.7436
|
|
|
|
k = 0.2606-0.1614 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-26.8571 -16.5780 -15.0079 -14.9035 -4.0129 -3.0860 -2.8288 -2.6100
|
|
|
|
k = 0.2618-0.0618 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-27.1885 -15.9110 -15.3788 -14.5840 -4.4581 -3.0842 -2.2809 -2.2250
|
|
|
|
k = 0.2629 0.0379 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-27.2188 -16.2809 -15.4062 -14.1440 -4.4965 -3.1218 -2.3998 -2.2282
|
|
|
|
k = 0.3520 0.1834 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-25.9206 -19.1842 -14.8362 -13.9192 -5.2541 -2.6979 -2.1212 -1.2820
|
|
|
|
k = 0.3531 0.2831 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.2337 -20.0314 -15.6497 -13.1656 -6.2951 -1.7594 -1.4888 -0.3002
|
|
|
|
k = 0.3543 0.3828 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.2876 -20.6702 -17.0952 -12.1531 -7.3380 -0.4213 0.1445 1.0457
|
|
|
|
k = 0.3554 0.4824 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.1435 -21.1042 -18.6578 -10.9556 -8.3950 0.8561 1.5091 2.2307
|
|
|
|
k = 0.3565 0.5821 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-22.0378 -21.5697 -19.6166 -9.7657 -9.4344 0.7031 2.0635 2.9832
|
|
|
|
k = 0.3576 0.6818 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-22.7717 -21.1020 -19.0640 -10.7624 -8.3725 0.5182 0.8874 2.0429
|
|
|
|
k = 0.3453-0.4146 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-23.9686 -20.4553 -17.6963 -11.9419 -7.1602 -1.5221 -0.0176 1.3451
|
|
|
|
k = 0.3464-0.3149 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-24.9913 -19.6547 -16.3751 -12.9801 -5.9913 -3.0637 -1.4242 -0.0041
|
|
|
|
k = 0.3475-0.2152 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-25.7587 -18.6793 -15.6356 -13.7847 -4.9020 -3.5204 -2.4855 -1.0867
|
|
|
|
k = 0.3486-0.1156 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-26.2428 -17.6899 -15.6527 -14.3006 -4.0703 -3.1584 -2.6209 -1.7620
|
|
|
|
k = 0.3498-0.0159 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-26.4322 -17.4264 -15.5739 -14.4994 -3.8312 -3.4162 -2.0278 -1.2590
|
|
|
|
k = 0.3509 0.0838 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-26.3237 -18.2163 -14.9470 -14.3707 -4.3332 -3.2535 -1.8777 -1.3206
|
|
|
|
k = 0.4400 0.2293 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.6434 -21.1091 -15.2703 -12.5981 -7.2298 -2.3600 -0.8693 0.5587
|
|
|
|
k = 0.4411 0.3290 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-23.8923 -21.8175 -15.9188 -11.9281 -7.9593 -1.7097 0.2485 1.6921
|
|
|
|
k = 0.4423 0.4286 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.1140 -22.0708 -17.2082 -11.2380 -8.4215 0.0035 1.4775 1.8271
|
|
|
|
k = 0.4434 0.5283 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-22.8898 -21.4183 -18.5906 -10.7669 -8.5682 1.0084 1.8489 1.9046
|
|
|
|
k = 0.4445 0.6280 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-22.7822 -21.1815 -18.9684 -10.6944 -8.4878 0.5399 0.9369 1.9463
|
|
|
|
k = 0.4457 0.7276 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.7222 -21.9026 -17.8658 -11.0550 -8.2068 -1.5969 1.5163 2.2234
|
|
|
|
k = 0.4333-0.3687 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-23.5276 -21.5606 -16.6925 -11.7117 -7.6450 -3.2479 0.6703 2.0767
|
|
|
|
k = 0.4344-0.2690 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-24.3855 -20.7147 -16.1013 -12.4115 -6.8603 -3.8164 -0.5644 0.8683
|
|
|
|
k = 0.4355-0.1694 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.0057 -19.6733 -16.3427 -12.9691 -6.0445 -3.0180 -1.4417 -0.0212
|
|
|
|
k = 0.4366-0.0697 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-25.3471 -18.7962 -16.8995 -13.2892 -5.5412 -1.9205 -1.1487 -0.4999
|
|
|
|
k = 0.4378 0.0300 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-25.3981 -19.1559 -16.4329 -13.3316 -5.6882 -1.9804 -0.5709 0.1055
|
|
|
|
k = 0.4389 0.1296 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.1594 -20.1634 -15.5523 -13.0916 -6.3801 -1.6759 -1.5485 -0.2046
|
|
|
|
k =-0.5280-0.2752 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.5221 -22.4536 -15.4193 -11.7999 -8.2599 -2.4394 1.2790 1.2957
|
|
|
|
k =-0.5269-0.1755 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-23.8132 -21.9162 -15.8853 -11.8792 -8.0137 -1.7365 0.3727 1.8147
|
|
|
|
k =-0.5258-0.0758 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.1242 -20.9133 -16.9857 -12.0085 -7.4853 -0.1875 0.0652 1.2511
|
|
|
|
k =-0.5246 0.0238 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.1952 -20.0369 -18.0081 -12.0355 -7.1247 -0.3338 0.7906 1.0538
|
|
|
|
k =-0.5235 0.1235 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-23.9940 -20.4905 -17.6324 -11.9110 -7.2508 -1.4699 -0.0503 1.3398
|
|
|
|
k =-0.5224 0.2232 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-23.5401 -21.5556 -16.6855 -11.7024 -7.6684 -3.2341 0.6509 2.0600
|
|
|
|
k =-0.5348-0.8732 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.1042 -22.2249 -16.2603 -11.5902 -7.8920 -3.9188 1.6834 1.7401
|
|
|
|
the Fermi energy is -9.8689 ev
|
|
|
|
! total energy = -22.82582950 Ry
|
|
Harris-Foulkes estimate = -22.82582950 Ry
|
|
estimated scf accuracy < 8.0E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1174.61466986 Ry
|
|
hartree contribution = 586.34755125 Ry
|
|
xc contribution = -6.78963827 Ry
|
|
ewald contribution = 572.23094085 Ry
|
|
smearing contrib. (-TS) = -0.00001347 Ry
|
|
|
|
convergence has been achieved in 23 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.03534270 0.01842060 0.00000000
|
|
atom 2 type 1 force = -0.03534270 -0.01842060 0.00000000
|
|
|
|
Total force = 0.056364 Total SCF correction = 0.000007
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -56.94
|
|
-0.00051546 -0.00017703 0.00000000 -75.83 -26.04 0.00
|
|
-0.00017703 -0.00064574 0.00000000 -26.04 -94.99 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
enthalpy old = -22.7952488596 Ry
|
|
enthalpy new = -22.8258294954 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.2668451387 bohr
|
|
new conv_thr = 0.0000000035 Ry
|
|
|
|
new unit-cell volume = 547.60865 a.u.^3 ( 81.14723 Ang^3 )
|
|
density = 0.49156 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.421824345 -0.056497313 0.000000000
|
|
-1.140502493 2.120771959 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.045317992 -0.023316334 0.000000000
|
|
C 0.012551977 1.377975469 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc3_vc-relax_p002.save
|
|
Check: negative starting charge= -0.000315
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000402
|
|
|
|
negative rho (up, down): 3.785E-04 0.000E+00
|
|
extrapolated charge 7.18516, renormalised to 7.98000
|
|
|
|
total cpu time spent up to now is 154.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 37.6
|
|
|
|
negative rho (up, down): 2.324E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 173.9 secs
|
|
|
|
total energy = -25.38193765 Ry
|
|
Harris-Foulkes estimate = -144.99568259 Ry
|
|
estimated scf accuracy < 0.54892565 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.88E-03, avg # of iterations = 7.3
|
|
|
|
negative rho (up, down): 6.168E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 177.2 secs
|
|
|
|
total energy = -22.89345445 Ry
|
|
Harris-Foulkes estimate = -23.12140168 Ry
|
|
estimated scf accuracy < 0.41921312 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.25E-03, avg # of iterations = 1.8
|
|
|
|
negative rho (up, down): 1.360E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 178.9 secs
|
|
|
|
total energy = -22.81953110 Ry
|
|
Harris-Foulkes estimate = -22.90682619 Ry
|
|
estimated scf accuracy < 0.13892983 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-03, avg # of iterations = 8.7
|
|
|
|
negative rho (up, down): 1.398E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 181.6 secs
|
|
|
|
total energy = -22.84224323 Ry
|
|
Harris-Foulkes estimate = -22.84233654 Ry
|
|
estimated scf accuracy < 0.02203384 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.76E-04, avg # of iterations = 11.7
|
|
|
|
negative rho (up, down): 1.390E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 185.8 secs
|
|
|
|
total energy = -22.85255954 Ry
|
|
Harris-Foulkes estimate = -22.85213733 Ry
|
|
estimated scf accuracy < 0.01925047 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.41E-04, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 1.528E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 187.3 secs
|
|
|
|
total energy = -22.84921123 Ry
|
|
Harris-Foulkes estimate = -22.85292043 Ry
|
|
estimated scf accuracy < 0.01971393 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.41E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.432E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 188.9 secs
|
|
|
|
total energy = -22.84390360 Ry
|
|
Harris-Foulkes estimate = -22.84948841 Ry
|
|
estimated scf accuracy < 0.01486815 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.86E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.855E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 190.4 secs
|
|
|
|
total energy = -22.84344978 Ry
|
|
Harris-Foulkes estimate = -22.84414679 Ry
|
|
estimated scf accuracy < 0.00691677 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 8.67E-05, avg # of iterations = 12.4
|
|
|
|
negative rho (up, down): 1.736E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 193.9 secs
|
|
|
|
total energy = -22.84484958 Ry
|
|
Harris-Foulkes estimate = -22.84385382 Ry
|
|
estimated scf accuracy < 0.00615473 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 7.71E-05, avg # of iterations = 6.9
|
|
|
|
negative rho (up, down): 8.895E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 196.3 secs
|
|
|
|
total energy = -22.84290615 Ry
|
|
Harris-Foulkes estimate = -22.84500712 Ry
|
|
estimated scf accuracy < 0.00793110 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 7.71E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 3.943E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 198.1 secs
|
|
|
|
total energy = -22.84011910 Ry
|
|
Harris-Foulkes estimate = -22.84303008 Ry
|
|
estimated scf accuracy < 0.00467179 Ry
|
|
|
|
iteration # 12 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 5.85E-05, avg # of iterations = 8.1
|
|
|
|
negative rho (up, down): 2.227E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 201.0 secs
|
|
|
|
total energy = -22.84143255 Ry
|
|
Harris-Foulkes estimate = -22.84083182 Ry
|
|
estimated scf accuracy < 0.00011795 Ry
|
|
|
|
iteration # 13 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 1.48E-06, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 3.327E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 209.7 secs
|
|
|
|
total energy = -22.84090310 Ry
|
|
Harris-Foulkes estimate = -22.84313223 Ry
|
|
estimated scf accuracy < 0.00398289 Ry
|
|
|
|
iteration # 14 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.48E-06, avg # of iterations = 17.4
|
|
|
|
negative rho (up, down): 3.769E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 215.6 secs
|
|
|
|
total energy = -22.84126134 Ry
|
|
Harris-Foulkes estimate = -22.84133601 Ry
|
|
estimated scf accuracy < 0.00013813 Ry
|
|
|
|
iteration # 15 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.48E-06, avg # of iterations = 11.9
|
|
|
|
negative rho (up, down): 4.024E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 218.6 secs
|
|
|
|
total energy = -22.84128285 Ry
|
|
Harris-Foulkes estimate = -22.84128281 Ry
|
|
estimated scf accuracy < 0.00001073 Ry
|
|
|
|
iteration # 16 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.34E-07, avg # of iterations = 9.8
|
|
|
|
negative rho (up, down): 4.271E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 222.0 secs
|
|
|
|
total energy = -22.84133038 Ry
|
|
Harris-Foulkes estimate = -22.84130852 Ry
|
|
estimated scf accuracy < 0.00002522 Ry
|
|
|
|
iteration # 17 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.34E-07, avg # of iterations = 5.2
|
|
|
|
negative rho (up, down): 4.413E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 224.1 secs
|
|
|
|
total energy = -22.84143193 Ry
|
|
Harris-Foulkes estimate = -22.84133318 Ry
|
|
estimated scf accuracy < 0.00006810 Ry
|
|
|
|
iteration # 18 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-07, avg # of iterations = 6.9
|
|
|
|
negative rho (up, down): 4.396E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 227.1 secs
|
|
|
|
total energy = -22.84144612 Ry
|
|
Harris-Foulkes estimate = -22.84145267 Ry
|
|
estimated scf accuracy < 0.00032127 Ry
|
|
|
|
iteration # 19 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-07, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 4.402E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 228.6 secs
|
|
|
|
total energy = -22.84136111 Ry
|
|
Harris-Foulkes estimate = -22.84144636 Ry
|
|
estimated scf accuracy < 0.00031009 Ry
|
|
|
|
iteration # 20 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-07, avg # of iterations = 3.5
|
|
|
|
negative rho (up, down): 4.112E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 230.8 secs
|
|
|
|
total energy = -22.84127506 Ry
|
|
Harris-Foulkes estimate = -22.84136667 Ry
|
|
estimated scf accuracy < 0.00014782 Ry
|
|
|
|
iteration # 21 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-07, avg # of iterations = 5.8
|
|
|
|
negative rho (up, down): 4.096E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 233.5 secs
|
|
|
|
total energy = -22.84129871 Ry
|
|
Harris-Foulkes estimate = -22.84129898 Ry
|
|
estimated scf accuracy < 0.00000068 Ry
|
|
|
|
iteration # 22 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.56E-09, avg # of iterations = 5.7
|
|
|
|
negative rho (up, down): 4.057E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 236.3 secs
|
|
|
|
total energy = -22.84129938 Ry
|
|
Harris-Foulkes estimate = -22.84129948 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 23 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-09, avg # of iterations = 4.4
|
|
|
|
negative rho (up, down): 4.038E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 238.7 secs
|
|
|
|
total energy = -22.84129950 Ry
|
|
Harris-Foulkes estimate = -22.84129950 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 24 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.84E-10, avg # of iterations = 4.7
|
|
|
|
negative rho (up, down): 4.042E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 241.1 secs
|
|
|
|
total energy = -22.84129950 Ry
|
|
Harris-Foulkes estimate = -22.84129951 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 25 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.79E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.045E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 242.6 secs
|
|
|
|
total energy = -22.84129950 Ry
|
|
Harris-Foulkes estimate = -22.84129950 Ry
|
|
estimated scf accuracy < 3.9E-09 Ry
|
|
|
|
iteration # 26 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.87E-11, avg # of iterations = 3.9
|
|
|
|
negative rho (up, down): 4.045E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 244.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-29.5138 -17.7167 -12.9946 -12.5473 -6.5066 -5.1415 -4.2042 -2.2794
|
|
|
|
k = 0.0025 0.1053 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.3451 -17.5113 -13.4572 -13.0975 -6.2755 -4.9083 -3.9739 -2.0493
|
|
|
|
k = 0.0049 0.2106 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.8406 -16.9006 -15.0084 -14.0380 -5.5822 -4.2084 -3.2855 -1.3643
|
|
|
|
k = 0.0074 0.3159 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-28.0060 -17.1414 -15.9040 -14.9667 -4.4319 -3.0446 -2.2929 -1.9235
|
|
|
|
k = 0.0098 0.4212 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.8519 -19.4010 -15.7318 -14.5737 -4.5518 -2.8094 -1.6064 -1.3199
|
|
|
|
k = 0.0123 0.5264 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.4025 -21.5706 -16.2243 -13.0791 -6.7998 -1.7475 -0.7387 0.6968
|
|
|
|
k =-0.0147-0.6317 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.9922 -23.2293 -16.3932 -12.1897 -7.9583 -1.8085 1.6920 1.7239
|
|
|
|
k = 0.0922 0.0496 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.3477 -17.5128 -13.6355 -12.9118 -6.2782 -4.9110 -3.9763 -2.0520
|
|
|
|
k = 0.0947 0.1549 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-29.0146 -17.1073 -14.5685 -13.7306 -5.8197 -4.4482 -3.5201 -1.5955
|
|
|
|
k = 0.0971 0.2602 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.3487 -16.3053 -16.1474 -14.9307 -4.9003 -3.5187 -2.6125 -1.2115
|
|
|
|
k = 0.0996 0.3654 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.3581 -18.2245 -15.8936 -15.1362 -3.6008 -3.3925 -2.1264 -1.2364
|
|
|
|
k = 0.1020 0.4707 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-26.0587 -20.4032 -16.5507 -13.6889 -5.7921 -1.6991 -0.9076 -0.2387
|
|
|
|
k = 0.1045 0.5760 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.5023 -22.4379 -16.8816 -12.3091 -7.6538 -1.0661 0.5623 2.0372
|
|
|
|
k = 0.0775-0.5821 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.4660 -22.4802 -16.8712 -12.2983 -7.6600 -1.0889 0.6109 2.0848
|
|
|
|
k = 0.0799-0.4769 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-26.0266 -20.4499 -16.5237 -13.6707 -5.7934 -1.6650 -0.9715 -0.2004
|
|
|
|
k = 0.0824-0.3716 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.3330 -18.2571 -15.8685 -15.1192 -3.5787 -3.3687 -2.0984 -1.2146
|
|
|
|
k = 0.0848-0.2663 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.3309 -16.2919 -16.1018 -14.9784 -4.8796 -3.4980 -2.5937 -1.1696
|
|
|
|
k = 0.0873-0.1610 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-29.0040 -17.0989 -14.2890 -14.0160 -5.8074 -4.4359 -3.5086 -1.5863
|
|
|
|
k = 0.0897-0.0557 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-29.3441 -17.5099 -13.4542 -13.0984 -6.2741 -4.9068 -3.9724 -2.0475
|
|
|
|
k = 0.1844 0.0992 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.8509 -16.9060 -15.2601 -13.7566 -5.5931 -4.2194 -3.2953 -1.3730
|
|
|
|
k = 0.1869 0.2045 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.3564 -16.3274 -16.3048 -14.7276 -4.9086 -3.5268 -2.6192 -1.2631
|
|
|
|
k = 0.1893 0.3097 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-27.5345 -17.5378 -16.2716 -15.3291 -3.7656 -3.0359 -2.3678 -1.4960
|
|
|
|
k = 0.1918 0.4150 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.3984 -19.1970 -17.4647 -14.0168 -5.0498 -2.1749 -0.7503 0.0250
|
|
|
|
k = 0.1942 0.5203 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.9756 -21.1671 -18.0536 -12.5175 -7.0392 -0.1719 0.8244 1.3269
|
|
|
|
k = 0.1967 0.6256 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.5783 -22.7824 -18.2270 -11.5667 -8.1603 0.7325 1.8423 2.2785
|
|
|
|
k = 0.1697-0.5326 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.9057 -21.2530 -18.0302 -12.4866 -7.0409 -0.0918 0.7446 1.4164
|
|
|
|
k = 0.1721-0.4273 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.3412 -19.2478 -17.4599 -13.9823 -5.0184 -2.1083 -0.6844 0.0749
|
|
|
|
k = 0.1746-0.3220 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.4918 -17.4142 -16.4294 -15.2996 -3.7157 -2.9594 -2.3177 -1.4521
|
|
|
|
k = 0.1770-0.2167 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.3279 -16.2875 -16.0661 -15.0176 -4.8752 -3.4936 -2.5885 -1.1625
|
|
|
|
k = 0.1795-0.1114 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-28.8367 -16.8950 -14.9835 -14.0630 -5.5764 -4.2026 -3.2795 -1.3684
|
|
|
|
k = 0.1819-0.0061 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-29.0117 -17.1032 -14.5816 -13.7138 -5.8154 -4.4439 -3.5159 -1.5898
|
|
|
|
k = 0.2766 0.1487 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-28.0290 -17.3593 -15.9143 -14.6861 -4.4564 -3.0689 -2.3542 -2.0008
|
|
|
|
k = 0.2791 0.2540 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.3785 -18.4210 -15.6353 -15.1433 -3.6578 -3.4637 -2.1481 -1.2551
|
|
|
|
k = 0.2815 0.3593 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.4110 -19.3509 -17.2766 -14.0189 -5.1128 -2.1889 -0.7641 0.0146
|
|
|
|
k = 0.2840 0.4646 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-25.1489 -20.2529 -18.9556 -12.6085 -6.7547 -0.4341 1.0197 1.3803
|
|
|
|
k = 0.2864 0.5699 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.6589 -21.6782 -19.7427 -11.1508 -8.3083 1.0845 2.0334 3.0112
|
|
|
|
k = 0.2889 0.6752 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.5547 -21.7800 -19.7465 -11.1236 -8.3049 1.0968 2.1444 2.9848
|
|
|
|
k = 0.2619-0.4830 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-25.0539 -20.2412 -19.0674 -12.5633 -6.7071 -0.3274 1.1081 1.4334
|
|
|
|
k = 0.2643-0.3777 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.3362 -19.2096 -17.5058 -13.9739 -5.0091 -2.1023 -0.6783 0.0774
|
|
|
|
k = 0.2668-0.2724 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.3252 -18.2146 -15.9228 -15.1071 -3.5576 -3.3594 -2.0883 -1.2113
|
|
|
|
k = 0.2692-0.1671 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-27.9971 -17.1074 -15.8910 -15.0085 -4.4188 -3.0321 -2.2663 -1.9233
|
|
|
|
k = 0.2717-0.0618 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.3408 -16.2941 -16.1458 -14.9326 -4.8887 -3.5071 -2.6003 -1.2076
|
|
|
|
k = 0.2741 0.0435 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.3514 -16.3474 -16.3002 -14.7020 -4.9013 -3.5196 -2.6128 -1.2678
|
|
|
|
k = 0.3688 0.1983 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.8926 -19.5771 -15.4564 -14.5857 -4.7039 -2.8540 -1.4996 -1.1326
|
|
|
|
k = 0.3713 0.3036 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-26.0964 -20.5720 -16.2868 -13.6929 -5.9408 -1.7388 -0.6021 -0.2511
|
|
|
|
k = 0.3737 0.4089 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-25.0046 -21.3246 -17.8314 -12.5094 -7.1618 -0.2034 1.1182 1.3653
|
|
|
|
k = 0.3762 0.5142 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.6730 -21.8090 -19.5847 -11.1293 -8.3863 1.1173 2.0271 3.3595
|
|
|
|
k = 0.3786 0.6195 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-22.3624 -22.2797 -20.7588 -9.7273 -9.6612 0.8166 3.5405 3.6393
|
|
|
|
k = 0.3811 0.7248 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.5401 -21.7622 -19.7806 -11.0987 -8.3181 1.0902 2.1442 2.8374
|
|
|
|
k = 0.3541-0.4334 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.8919 -21.2185 -18.0841 -12.4618 -7.0376 -0.0791 0.6027 1.4188
|
|
|
|
k = 0.3565-0.3281 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-26.0114 -20.4123 -16.5846 -13.6460 -5.7781 -1.6500 -1.0989 -0.1828
|
|
|
|
k = 0.3590-0.2228 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-26.8361 -19.3678 -15.7860 -14.5498 -4.5334 -2.7893 -1.7018 -1.3288
|
|
|
|
k = 0.3614-0.1175 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.3432 -18.2069 -15.9232 -15.1150 -3.5798 -3.3849 -2.1056 -1.2214
|
|
|
|
k = 0.3639-0.0122 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.5226 -17.5707 -16.2424 -15.3130 -3.7483 -3.0451 -2.3505 -1.4789
|
|
|
|
k = 0.3663 0.0930 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.3714 -18.4421 -15.6143 -15.1342 -3.6624 -3.4604 -2.1377 -1.2416
|
|
|
|
k = 0.4610 0.2479 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.4643 -21.7096 -15.9516 -13.0781 -6.9847 -1.4061 -0.8000 0.6269
|
|
|
|
k = 0.4635 0.3532 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.5577 -22.5773 -16.6223 -12.2882 -7.8480 -0.7088 0.4996 1.9753
|
|
|
|
k = 0.4659 0.4585 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.6266 -22.9154 -18.0068 -11.5305 -8.3371 1.1311 1.8494 2.1954
|
|
|
|
k = 0.4684 0.5638 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.6389 -21.8542 -19.5728 -11.1016 -8.4132 1.1348 2.0689 3.3650
|
|
|
|
k = 0.4708 0.6691 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.6115 -21.7073 -19.7621 -11.0988 -8.3478 1.0950 2.0804 2.8493
|
|
|
|
k = 0.4733 0.7744 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.5135 -22.8028 -18.2763 -11.5119 -8.1849 0.5724 1.8493 2.3297
|
|
|
|
k = 0.4463-0.3838 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.4345 -22.4594 -16.9325 -12.2506 -7.6641 -1.2366 0.6409 2.1155
|
|
|
|
k = 0.4487-0.2785 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-25.3759 -21.5455 -16.2852 -13.0381 -6.7949 -1.8878 -0.7077 0.7305
|
|
|
|
k = 0.4512-0.1732 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-26.0343 -20.3845 -16.5977 -13.6537 -5.7903 -1.6687 -1.0455 -0.2105
|
|
|
|
k = 0.4536-0.0679 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.3770 -19.2062 -17.4734 -13.9881 -5.0618 -2.1455 -0.7204 0.0494
|
|
|
|
k = 0.4561 0.0373 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.3946 -19.3911 -17.2466 -13.9985 -5.1337 -2.1656 -0.7408 0.0383
|
|
|
|
k = 0.4585 0.1426 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-26.0872 -20.5897 -16.2740 -13.6824 -5.9540 -1.7253 -0.6053 -0.2435
|
|
|
|
k =-0.5532-0.2975 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-24.0546 -23.3623 -16.1213 -12.1597 -8.1775 -1.4552 1.5959 1.6217
|
|
|
|
k =-0.5507-0.1922 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.5468 -22.5911 -16.6179 -12.2812 -7.8563 -0.7110 0.5149 1.9882
|
|
|
|
k =-0.5483-0.0869 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.9840 -21.3573 -17.8159 -12.4886 -7.1847 -0.1736 1.1309 1.3762
|
|
|
|
k =-0.5458 0.0184 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-25.1208 -20.3012 -18.9331 -12.5745 -6.7829 -0.3962 1.0569 1.4108
|
|
|
|
k =-0.5434 0.1237 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.9413 -21.1670 -18.0900 -12.4723 -7.0589 -0.1282 0.6740 1.3584
|
|
|
|
k =-0.5409 0.2289 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.4603 -22.4308 -16.9382 -12.2547 -7.6661 -1.2172 0.6082 2.0831
|
|
|
|
k =-0.5679-0.9292 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.9258 -23.2425 -16.4560 -12.1313 -7.9692 -1.9552 1.7452 1.7633
|
|
|
|
the Fermi energy is -9.8935 ev
|
|
|
|
! total energy = -22.84129950 Ry
|
|
Harris-Foulkes estimate = -22.84129950 Ry
|
|
estimated scf accuracy < 1.7E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1291.75307989 Ry
|
|
hartree contribution = 644.86290208 Ry
|
|
xc contribution = -6.99191503 Ry
|
|
ewald contribution = 631.04088831 Ry
|
|
smearing contrib. (-TS) = -0.00009497 Ry
|
|
|
|
convergence has been achieved in 26 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01925726 0.01373803 0.00000000
|
|
atom 2 type 1 force = -0.01925726 -0.01373803 0.00000000
|
|
|
|
Total force = 0.033454 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 17.94
|
|
0.00017846 -0.00005031 0.00000000 26.25 -7.40 0.00
|
|
-0.00005031 0.00018748 0.00000000 -7.40 27.58 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
enthalpy old = -22.8258294954 Ry
|
|
enthalpy new = -22.8412995021 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0528314962 bohr
|
|
new conv_thr = 0.0000000019 Ry
|
|
|
|
new unit-cell volume = 558.70134 a.u.^3 ( 82.79100 Ang^3 )
|
|
density = 0.48180 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.443355885 -0.054733716 0.000000000
|
|
-1.148672074 2.143489777 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.040787765 -0.020009306 0.000000000
|
|
C 0.009004192 1.389868772 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc3_vc-relax_p002.save
|
|
Check: negative starting charge= -0.000402
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000388
|
|
|
|
negative rho (up, down): 4.004E-04 0.000E+00
|
|
extrapolated charge 8.13883, renormalised to 7.98000
|
|
|
|
total cpu time spent up to now is 246.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 24.7
|
|
|
|
total cpu time spent up to now is 259.4 secs
|
|
|
|
total energy = 29.37769904 Ry
|
|
Harris-Foulkes estimate = -0.86617403 Ry
|
|
estimated scf accuracy < 58.10267171 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-02, avg # of iterations = 13.6
|
|
|
|
total cpu time spent up to now is 264.8 secs
|
|
|
|
total energy = -32.61247486 Ry
|
|
Harris-Foulkes estimate = -52.28506284 Ry
|
|
estimated scf accuracy < 31.15469412 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 266.6 secs
|
|
|
|
total energy = -25.37129754 Ry
|
|
Harris-Foulkes estimate = -32.73024011 Ry
|
|
estimated scf accuracy < 10.69854519 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 268.2 secs
|
|
|
|
total energy = -23.40052092 Ry
|
|
Harris-Foulkes estimate = -25.45064820 Ry
|
|
estimated scf accuracy < 3.08935384 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 270.0 secs
|
|
|
|
total energy = -23.66237179 Ry
|
|
Harris-Foulkes estimate = -23.51349826 Ry
|
|
estimated scf accuracy < 0.90584508 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 271.6 secs
|
|
|
|
total energy = -23.77066899 Ry
|
|
Harris-Foulkes estimate = -23.68897506 Ry
|
|
estimated scf accuracy < 1.05415976 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 273.1 secs
|
|
|
|
total energy = -23.23680515 Ry
|
|
Harris-Foulkes estimate = -23.78723598 Ry
|
|
estimated scf accuracy < 1.12981064 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 274.7 secs
|
|
|
|
total energy = -23.01180609 Ry
|
|
Harris-Foulkes estimate = -23.25364200 Ry
|
|
estimated scf accuracy < 0.55552544 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.96E-03, avg # of iterations = 1.4
|
|
|
|
total cpu time spent up to now is 276.3 secs
|
|
|
|
total energy = -23.03486803 Ry
|
|
Harris-Foulkes estimate = -23.02868082 Ry
|
|
estimated scf accuracy < 0.29764213 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.73E-03, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 4.802E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 278.1 secs
|
|
|
|
total energy = -22.76216209 Ry
|
|
Harris-Foulkes estimate = -23.05223415 Ry
|
|
estimated scf accuracy < 0.29521366 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.70E-03, avg # of iterations = 5.2
|
|
|
|
negative rho (up, down): 5.891E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 280.4 secs
|
|
|
|
total energy = -22.81498027 Ry
|
|
Harris-Foulkes estimate = -22.81645591 Ry
|
|
estimated scf accuracy < 0.01221456 Ry
|
|
|
|
iteration # 12 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 1.53E-04, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 5.715E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 287.9 secs
|
|
|
|
total energy = -22.85855998 Ry
|
|
Harris-Foulkes estimate = -22.85967762 Ry
|
|
estimated scf accuracy < 0.03914516 Ry
|
|
|
|
iteration # 13 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 1.53E-04, avg # of iterations = 19.6
|
|
|
|
negative rho (up, down): 4.579E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 293.6 secs
|
|
|
|
total energy = -22.84957606 Ry
|
|
Harris-Foulkes estimate = -22.85883697 Ry
|
|
estimated scf accuracy < 0.03751154 Ry
|
|
|
|
iteration # 14 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.53E-04, avg # of iterations = 9.0
|
|
|
|
negative rho (up, down): 5.224E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 296.3 secs
|
|
|
|
total energy = -22.84738914 Ry
|
|
Harris-Foulkes estimate = -22.84999640 Ry
|
|
estimated scf accuracy < 0.02144121 Ry
|
|
|
|
iteration # 15 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.53E-04, avg # of iterations = 1.4
|
|
|
|
negative rho (up, down): 5.939E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 297.9 secs
|
|
|
|
total energy = -22.84811466 Ry
|
|
Harris-Foulkes estimate = -22.84759417 Ry
|
|
estimated scf accuracy < 0.01669702 Ry
|
|
|
|
iteration # 16 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.53E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 5.191E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 299.4 secs
|
|
|
|
total energy = -22.84388909 Ry
|
|
Harris-Foulkes estimate = -22.84822521 Ry
|
|
estimated scf accuracy < 0.01666307 Ry
|
|
|
|
iteration # 17 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.53E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.921E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 301.0 secs
|
|
|
|
total energy = -22.84598905 Ry
|
|
Harris-Foulkes estimate = -22.84425326 Ry
|
|
estimated scf accuracy < 0.00853691 Ry
|
|
|
|
iteration # 18 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 5.165E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 302.6 secs
|
|
|
|
total energy = -22.84276333 Ry
|
|
Harris-Foulkes estimate = -22.84615837 Ry
|
|
estimated scf accuracy < 0.01092692 Ry
|
|
|
|
iteration # 19 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-04, avg # of iterations = 1.1
|
|
|
|
negative rho (up, down): 3.741E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 304.1 secs
|
|
|
|
total energy = -22.84334710 Ry
|
|
Harris-Foulkes estimate = -22.84321710 Ry
|
|
estimated scf accuracy < 0.00445234 Ry
|
|
|
|
iteration # 20 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.58E-05, avg # of iterations = 1.5
|
|
|
|
negative rho (up, down): 3.770E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 305.8 secs
|
|
|
|
total energy = -22.84089812 Ry
|
|
Harris-Foulkes estimate = -22.84354792 Ry
|
|
estimated scf accuracy < 0.00441916 Ry
|
|
|
|
iteration # 21 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 5.54E-05, avg # of iterations = 6.8
|
|
|
|
negative rho (up, down): 3.046E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 308.3 secs
|
|
|
|
total energy = -22.84217400 Ry
|
|
Harris-Foulkes estimate = -22.84215961 Ry
|
|
estimated scf accuracy < 0.00002706 Ry
|
|
|
|
iteration # 22 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.39E-07, avg # of iterations = 19.5
|
|
|
|
negative rho (up, down): 3.221E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 316.1 secs
|
|
|
|
total energy = -22.84239922 Ry
|
|
Harris-Foulkes estimate = -22.84240078 Ry
|
|
estimated scf accuracy < 0.00000313 Ry
|
|
|
|
iteration # 23 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.92E-08, avg # of iterations = 11.6
|
|
|
|
negative rho (up, down): 3.346E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 319.9 secs
|
|
|
|
total energy = -22.84239932 Ry
|
|
Harris-Foulkes estimate = -22.84240287 Ry
|
|
estimated scf accuracy < 0.00000636 Ry
|
|
|
|
iteration # 24 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 3.92E-08, avg # of iterations = 4.2
|
|
|
|
negative rho (up, down): 3.487E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 321.8 secs
|
|
|
|
total energy = -22.84239538 Ry
|
|
Harris-Foulkes estimate = -22.84239947 Ry
|
|
estimated scf accuracy < 0.00000288 Ry
|
|
|
|
iteration # 25 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.61E-08, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 3.495E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 324.1 secs
|
|
|
|
total energy = -22.84239626 Ry
|
|
Harris-Foulkes estimate = -22.84239639 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 26 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 2.27E-09, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 3.504E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 326.7 secs
|
|
|
|
total energy = -22.84239631 Ry
|
|
Harris-Foulkes estimate = -22.84239642 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 27 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 4.00E-10, avg # of iterations = 3.9
|
|
|
|
negative rho (up, down): 3.510E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 328.8 secs
|
|
|
|
total energy = -22.84239627 Ry
|
|
Harris-Foulkes estimate = -22.84239632 Ry
|
|
estimated scf accuracy < 5.7E-09 Ry
|
|
|
|
iteration # 28 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.10E-11, avg # of iterations = 4.4
|
|
|
|
negative rho (up, down): 3.511E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 331.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-29.2521 -17.4902 -12.8107 -12.7193 -6.3852 -5.0157 -4.1045 -2.1628
|
|
|
|
k = 0.0023 0.1041 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.0868 -17.2897 -13.4222 -13.0983 -6.1591 -4.7876 -3.8791 -1.9346
|
|
|
|
k = 0.0047 0.2082 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.5928 -16.6936 -15.0437 -13.9136 -5.4812 -4.1030 -3.2061 -1.3033
|
|
|
|
k = 0.0070 0.3123 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-27.7756 -17.1382 -15.7207 -14.8131 -4.3568 -2.9654 -2.3899 -1.9924
|
|
|
|
k = 0.0093 0.4165 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.6462 -19.3477 -15.5616 -14.4209 -4.7025 -2.7748 -1.7420 -1.3213
|
|
|
|
k = 0.0117 0.5206 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.2297 -21.4671 -16.0441 -12.9565 -6.8982 -1.9400 -0.7537 0.6884
|
|
|
|
k =-0.0140-0.6247 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.8721 -23.0671 -16.2097 -12.0788 -8.0364 -2.0094 1.6249 1.6480
|
|
|
|
k = 0.0913 0.0489 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.0885 -17.2919 -13.4542 -13.0672 -6.1615 -4.7898 -3.8812 -1.9397
|
|
|
|
k = 0.0937 0.1531 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.7624 -16.8980 -14.4457 -13.7935 -5.7144 -4.3385 -3.4367 -1.4977
|
|
|
|
k = 0.0960 0.2572 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.1105 -16.1212 -16.1029 -14.8499 -4.8164 -3.4302 -2.5502 -1.4293
|
|
|
|
k = 0.0983 0.3613 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.1409 -18.1799 -15.7487 -14.9776 -3.6706 -3.4287 -2.0722 -1.2169
|
|
|
|
k = 0.1007 0.4654 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.8703 -20.3202 -16.3801 -13.5635 -5.8954 -1.6968 -1.1052 -0.2294
|
|
|
|
k = 0.1030 0.5695 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.3539 -22.3080 -16.6989 -12.2050 -7.7276 -1.2742 0.5157 1.9905
|
|
|
|
k = 0.0773-0.5757 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.3159 -22.3554 -16.6841 -12.1832 -7.7518 -1.2858 0.5703 2.0447
|
|
|
|
k = 0.0797-0.4716 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.8373 -20.3809 -16.3368 -13.5302 -5.9328 -1.6505 -1.1389 -0.1862
|
|
|
|
k = 0.0820-0.3675 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.1155 -18.2488 -15.6815 -14.9481 -3.6928 -3.3987 -2.0364 -1.1790
|
|
|
|
k = 0.0843-0.2634 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.0925 -16.1678 -16.0939 -14.7823 -4.7914 -3.4051 -2.5272 -1.4317
|
|
|
|
k = 0.0867-0.1593 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-28.7517 -16.8845 -14.4254 -13.8066 -5.6991 -4.3231 -3.4219 -1.4805
|
|
|
|
k = 0.0890-0.0552 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-29.0849 -17.2874 -13.3518 -13.1678 -6.1564 -4.7849 -3.8766 -1.9343
|
|
|
|
k = 0.1827 0.0979 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.5994 -16.7026 -15.0967 -13.8569 -5.4907 -4.1127 -3.2157 -1.3008
|
|
|
|
k = 0.1850 0.2020 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.1154 -16.1658 -16.1225 -14.7850 -4.8235 -3.4373 -2.5599 -1.4431
|
|
|
|
k = 0.1873 0.3061 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-27.3112 -17.4104 -16.2371 -15.1722 -3.7081 -3.1733 -2.3055 -1.4625
|
|
|
|
k = 0.1897 0.4102 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.2001 -19.1144 -17.3214 -13.8946 -5.1419 -2.1566 -0.7294 0.0144
|
|
|
|
k = 0.1920 0.5144 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.8110 -21.0626 -17.8717 -12.4277 -7.0986 -0.2061 0.5999 1.2916
|
|
|
|
k = 0.1943 0.6185 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.4586 -22.6380 -18.0297 -11.4704 -8.2355 0.5154 1.7773 2.1994
|
|
|
|
k = 0.1687-0.5268 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.7377 -21.1748 -17.8212 -12.3627 -7.1628 -0.1039 0.5751 1.3806
|
|
|
|
k = 0.1710-0.4227 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.1416 -19.2418 -17.2315 -13.8295 -5.1933 -2.0765 -0.6485 0.0968
|
|
|
|
k = 0.1733-0.3186 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.2680 -17.4723 -16.1935 -15.1199 -3.6487 -3.1819 -2.2462 -1.4042
|
|
|
|
k = 0.1757-0.2145 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.0869 -16.0986 -16.0818 -14.8667 -4.7835 -3.3973 -2.5177 -1.4103
|
|
|
|
k = 0.1780-0.1103 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-28.5852 -16.6844 -14.9611 -14.0022 -5.4707 -4.0926 -3.1956 -1.3491
|
|
|
|
k = 0.1803-0.0062 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-28.7567 -16.8912 -14.4279 -13.8081 -5.7063 -4.3305 -3.4289 -1.4884
|
|
|
|
k = 0.2740 0.1468 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-27.7904 -17.1990 -15.7413 -14.7346 -4.3783 -2.9864 -2.4353 -1.9952
|
|
|
|
k = 0.2763 0.2510 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.1541 -18.2504 -15.6555 -14.9967 -3.7100 -3.4409 -2.0884 -1.2252
|
|
|
|
k = 0.2787 0.3551 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.2086 -19.1751 -17.2459 -13.9077 -5.1586 -2.1667 -0.7394 0.0087
|
|
|
|
k = 0.2810 0.4592 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-24.9771 -20.1081 -18.8335 -12.5379 -6.7719 -0.4580 0.9803 1.3403
|
|
|
|
k = 0.2833 0.5633 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.5285 -21.5615 -19.5332 -11.1016 -8.3247 1.0362 1.9401 2.7901
|
|
|
|
k = 0.2857 0.6674 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.4104 -21.7116 -19.4990 -11.0184 -8.3985 1.0851 2.0939 2.7657
|
|
|
|
k = 0.2600-0.4779 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.8765 -20.2378 -18.7983 -12.4319 -6.8407 -0.3281 1.1025 1.4389
|
|
|
|
k = 0.2624-0.3737 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.1320 -19.1676 -17.3235 -13.8166 -5.1706 -2.0651 -0.6373 0.0945
|
|
|
|
k = 0.2647-0.2696 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.1004 -18.1571 -15.8017 -14.9288 -3.6457 -3.3828 -2.0184 -1.2013
|
|
|
|
k = 0.2670-0.1655 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-27.7585 -17.0520 -15.6996 -14.9225 -4.3332 -2.9422 -2.3377 -1.9852
|
|
|
|
k = 0.2693-0.0614 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.0952 -16.1000 -16.0571 -14.9052 -4.7954 -3.4095 -2.5290 -1.4072
|
|
|
|
k = 0.2717 0.0427 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.1058 -16.1924 -16.1118 -14.7543 -4.8103 -3.4235 -2.5481 -1.4425
|
|
|
|
k = 0.3653 0.1958 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.6730 -19.4037 -15.4673 -14.4590 -4.7368 -2.8083 -1.5797 -1.3097
|
|
|
|
k = 0.3677 0.2999 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.8962 -20.3815 -16.2772 -13.6029 -5.9247 -1.7237 -0.8928 -0.2542
|
|
|
|
k = 0.3700 0.4040 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.8345 -21.1178 -17.7826 -12.4661 -7.1083 -0.2278 0.8301 1.2780
|
|
|
|
k = 0.3723 0.5081 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.5519 -21.5897 -19.4781 -11.1385 -8.3079 1.0455 1.9381 3.0350
|
|
|
|
k = 0.3747 0.6122 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-22.3143 -22.1090 -20.5196 -9.7474 -9.6026 0.7887 3.2917 3.5468
|
|
|
|
k = 0.3770 0.7164 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.3855 -21.6699 -19.5705 -10.9834 -8.4078 1.0710 2.0878 2.4889
|
|
|
|
k = 0.3514-0.4289 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7119 -21.1012 -17.9350 -12.3265 -7.1403 -0.0812 0.2945 1.4041
|
|
|
|
k = 0.3537-0.3248 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.8080 -20.2994 -16.4694 -13.4922 -5.8884 -1.6328 -1.3766 -0.1550
|
|
|
|
k = 0.3560-0.2207 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-26.6156 -19.2702 -15.6876 -14.3830 -4.6533 -2.7383 -1.9691 -1.2947
|
|
|
|
k = 0.3584-0.1166 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.1122 -18.1218 -15.8370 -14.9434 -3.6333 -3.3972 -2.0340 -1.1825
|
|
|
|
k = 0.3607-0.0124 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.2881 -17.4384 -16.2203 -15.1459 -3.6769 -3.1745 -2.2743 -1.4318
|
|
|
|
k = 0.3630 0.0917 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.1406 -18.2847 -15.6227 -14.9819 -3.7197 -3.4261 -2.0701 -1.2028
|
|
|
|
k = 0.4567 0.2447 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.2751 -21.5070 -15.9404 -13.0211 -6.9127 -1.7100 -0.8043 0.6341
|
|
|
|
k = 0.4590 0.3488 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.4078 -22.3388 -16.5960 -12.2789 -7.7277 -1.0319 0.4663 1.9443
|
|
|
|
k = 0.4614 0.4530 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.5580 -22.6107 -17.9475 -11.5547 -8.2042 0.7765 1.7678 2.1136
|
|
|
|
k = 0.4637 0.5571 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.4923 -21.6639 -19.4626 -11.0990 -8.3415 1.0720 2.0136 3.0311
|
|
|
|
k = 0.4660 0.6612 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.4438 -21.5937 -19.5898 -11.0271 -8.3676 1.0477 2.0110 2.5030
|
|
|
|
k = 0.4683 0.7653 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.3511 -22.6511 -18.1383 -11.3922 -8.2474 0.2130 1.7851 2.2891
|
|
|
|
k = 0.4427-0.3800 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.2584 -22.3044 -16.8173 -12.1142 -7.7296 -1.5654 0.6262 2.1021
|
|
|
|
k = 0.4450-0.2758 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-25.1792 -21.4083 -16.1795 -12.8947 -6.8632 -2.2076 -0.6946 0.7541
|
|
|
|
k = 0.4474-0.1717 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.8235 -20.2698 -16.4914 -13.5088 -5.8689 -1.6533 -1.3624 -0.1749
|
|
|
|
k = 0.4497-0.0676 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.1593 -19.1025 -17.3720 -13.8490 -5.1426 -2.1029 -0.6758 0.0621
|
|
|
|
k = 0.4520 0.0365 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.1774 -19.2386 -17.2035 -13.8751 -5.1821 -2.1245 -0.6971 0.0498
|
|
|
|
k = 0.4544 0.1406 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.8787 -20.4127 -16.2556 -13.5861 -5.9426 -1.6995 -0.9114 -0.2327
|
|
|
|
k =-0.5480-0.2937 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.9779 -23.0472 -16.1029 -12.1699 -8.0267 -1.7684 1.5386 1.5832
|
|
|
|
k =-0.5457-0.1896 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.3883 -22.3631 -16.5884 -12.2683 -7.7394 -1.0386 0.4952 1.9705
|
|
|
|
k =-0.5434-0.0854 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.7960 -21.1752 -17.7579 -12.4341 -7.1387 -0.1745 0.8185 1.3229
|
|
|
|
k =-0.5410 0.0187 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.9241 -20.1720 -18.8203 -12.4856 -6.8021 -0.3897 1.0437 1.3905
|
|
|
|
k =-0.5387 0.1228 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7466 -21.0460 -17.9613 -12.3593 -7.1065 -0.1309 0.3072 1.3581
|
|
|
|
k =-0.5364 0.2269 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.2767 -22.2814 -16.8246 -12.1253 -7.7171 -1.5604 0.6008 2.0763
|
|
|
|
k =-0.5620-0.9184 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.7611 -23.0679 -16.3479 -11.9946 -8.0206 -2.2859 1.7214 1.7243
|
|
|
|
the Fermi energy is -9.8835 ev
|
|
|
|
! total energy = -22.84239626 Ry
|
|
Harris-Foulkes estimate = -22.84239627 Ry
|
|
estimated scf accuracy < 8.8E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1266.01245967 Ry
|
|
hartree contribution = 632.00343962 Ry
|
|
xc contribution = -6.94824452 Ry
|
|
ewald contribution = 618.11495067 Ry
|
|
smearing contrib. (-TS) = -0.00008236 Ry
|
|
|
|
convergence has been achieved in 28 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00339229 -0.00117588 0.00000000
|
|
atom 2 type 1 force = 0.00339229 0.00117588 0.00000000
|
|
|
|
Total force = 0.005077 Total SCF correction = 0.000001
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -0.64
|
|
-0.00000932 -0.00007691 0.00000000 -1.37 -11.31 0.00
|
|
-0.00007691 -0.00000383 0.00000000 -11.31 -0.56 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
enthalpy old = -22.8412995021 Ry
|
|
enthalpy new = -22.8423962614 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0099722508 bohr
|
|
new conv_thr = 0.0000000003 Ry
|
|
|
|
new unit-cell volume = 558.15200 a.u.^3 ( 82.70959 Ang^3 )
|
|
density = 0.48227 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.442342314 -0.059450628 0.000000000
|
|
-1.152554967 2.144609134 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.041494831 -0.019951025 0.000000000
|
|
C 0.006906060 1.389161879 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc3_vc-relax_p002.save
|
|
Check: negative starting charge= -0.000388
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000388
|
|
|
|
negative rho (up, down): 3.513E-04 0.000E+00
|
|
extrapolated charge 7.97213, renormalised to 7.98000
|
|
|
|
total cpu time spent up to now is 332.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 18.5
|
|
|
|
negative rho (up, down): 3.574E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 338.1 secs
|
|
|
|
total energy = -22.84321417 Ry
|
|
Harris-Foulkes estimate = -24.08207877 Ry
|
|
estimated scf accuracy < 0.00002098 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.63E-07, avg # of iterations = 18.6
|
|
|
|
negative rho (up, down): 3.564E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 343.9 secs
|
|
|
|
total energy = -22.84254033 Ry
|
|
Harris-Foulkes estimate = -22.84254549 Ry
|
|
estimated scf accuracy < 0.00001123 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.41E-07, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 3.565E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 345.8 secs
|
|
|
|
total energy = -22.84253904 Ry
|
|
Harris-Foulkes estimate = -22.84254108 Ry
|
|
estimated scf accuracy < 0.00000281 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.52E-08, avg # of iterations = 4.7
|
|
|
|
negative rho (up, down): 3.565E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 348.4 secs
|
|
|
|
total energy = -22.84254124 Ry
|
|
Harris-Foulkes estimate = -22.84254141 Ry
|
|
estimated scf accuracy < 0.00000065 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.18E-09, avg # of iterations = 3.1
|
|
|
|
negative rho (up, down): 3.565E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 350.4 secs
|
|
|
|
total energy = -22.84254120 Ry
|
|
Harris-Foulkes estimate = -22.84254138 Ry
|
|
estimated scf accuracy < 0.00000036 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.45E-09, avg # of iterations = 1.9
|
|
|
|
negative rho (up, down): 3.564E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 352.1 secs
|
|
|
|
total energy = -22.84254119 Ry
|
|
Harris-Foulkes estimate = -22.84254124 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.36E-10, avg # of iterations = 4.9
|
|
|
|
negative rho (up, down): 3.564E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 354.8 secs
|
|
|
|
total energy = -22.84254126 Ry
|
|
Harris-Foulkes estimate = -22.84254126 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-10, avg # of iterations = 3.8
|
|
|
|
negative rho (up, down): 3.564E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 357.1 secs
|
|
|
|
total energy = -22.84254126 Ry
|
|
Harris-Foulkes estimate = -22.84254126 Ry
|
|
estimated scf accuracy < 5.4E-09 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.80E-11, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 3.565E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 358.7 secs
|
|
|
|
total energy = -22.84254126 Ry
|
|
Harris-Foulkes estimate = -22.84254126 Ry
|
|
estimated scf accuracy < 3.5E-09 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.38E-11, avg # of iterations = 3.8
|
|
|
|
negative rho (up, down): 3.565E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 360.8 secs
|
|
|
|
total energy = -22.84254126 Ry
|
|
Harris-Foulkes estimate = -22.84254126 Ry
|
|
estimated scf accuracy < 7.8E-10 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.77E-12, avg # of iterations = 3.8
|
|
|
|
negative rho (up, down): 3.565E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 363.0 secs
|
|
|
|
total energy = -22.84254126 Ry
|
|
Harris-Foulkes estimate = -22.84254126 Ry
|
|
estimated scf accuracy < 4.5E-10 Ry
|
|
|
|
iteration # 12 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.66E-12, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.565E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 364.5 secs
|
|
|
|
total energy = -22.84254126 Ry
|
|
Harris-Foulkes estimate = -22.84254126 Ry
|
|
estimated scf accuracy < 4.4E-10 Ry
|
|
|
|
iteration # 13 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.48E-12, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.565E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 366.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-29.2646 -17.5010 -12.8258 -12.7050 -6.3915 -5.0225 -4.1096 -2.1691
|
|
|
|
k = 0.0025 0.1042 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.0992 -17.3003 -13.4262 -13.0961 -6.1651 -4.7942 -3.8841 -1.9436
|
|
|
|
k = 0.0051 0.2083 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.6046 -16.7034 -15.0445 -13.9171 -5.4864 -4.1089 -3.2105 -1.3105
|
|
|
|
k = 0.0076 0.3125 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-27.7864 -17.1397 -15.7290 -14.8195 -4.3608 -2.9699 -2.3836 -1.9957
|
|
|
|
k = 0.0101 0.4167 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.6557 -19.3509 -15.5700 -14.4272 -4.6965 -2.7765 -1.7372 -1.3210
|
|
|
|
k = 0.0127 0.5209 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.2373 -21.4727 -16.0536 -12.9604 -6.8958 -1.9341 -0.7525 0.6915
|
|
|
|
k =-0.0152-0.6250 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.8751 -23.0774 -16.2195 -12.0809 -8.0363 -2.0035 1.6291 1.6533
|
|
|
|
k = 0.0915 0.0492 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.1003 -17.3017 -13.4632 -13.0591 -6.1668 -4.7959 -3.8858 -1.9456
|
|
|
|
k = 0.0940 0.1533 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.7728 -16.9056 -14.4648 -13.7755 -5.7173 -4.3421 -3.4388 -1.4998
|
|
|
|
k = 0.0965 0.2575 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.1190 -16.1328 -16.1163 -14.8339 -4.8166 -3.4312 -2.5499 -1.4232
|
|
|
|
k = 0.0991 0.3617 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.1472 -18.1964 -15.7418 -14.9791 -3.6715 -3.4255 -2.0691 -1.2130
|
|
|
|
k = 0.1016 0.4659 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.8737 -20.3352 -16.3809 -13.5620 -5.9006 -1.6885 -1.1020 -0.2233
|
|
|
|
k = 0.1042 0.5700 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.3538 -22.3229 -16.7061 -12.2031 -7.7323 -1.2688 0.5268 2.0012
|
|
|
|
k = 0.0763-0.5759 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.3278 -22.3548 -16.6966 -12.1901 -7.7457 -1.2788 0.5639 2.0423
|
|
|
|
k = 0.0788-0.4717 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.8510 -20.3745 -16.3542 -13.5417 -5.9196 -1.6589 -1.1303 -0.1953
|
|
|
|
k = 0.0813-0.3675 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.1296 -18.2371 -15.7035 -14.9611 -3.6792 -3.4054 -2.0458 -1.1921
|
|
|
|
k = 0.0839-0.2634 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.1066 -16.1515 -16.1064 -14.8079 -4.8000 -3.4143 -2.5348 -1.4171
|
|
|
|
k = 0.0864-0.1592 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-28.7654 -16.8972 -14.4084 -13.8292 -5.7073 -4.3320 -3.4291 -1.4901
|
|
|
|
k = 0.0889-0.0550 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-29.0979 -17.2989 -13.3480 -13.1740 -6.1634 -4.7924 -3.8823 -1.9418
|
|
|
|
k = 0.1829 0.0983 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.6093 -16.7092 -15.0949 -13.8624 -5.4929 -4.1153 -3.2170 -1.3035
|
|
|
|
k = 0.1855 0.2025 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.1225 -16.1753 -16.1249 -14.7807 -4.8215 -3.4358 -2.5562 -1.4355
|
|
|
|
k = 0.1880 0.3067 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-27.3151 -17.4392 -16.2185 -15.1698 -3.7014 -3.1746 -2.3000 -1.4546
|
|
|
|
k = 0.1906 0.4108 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.2002 -19.1449 -17.3078 -13.8876 -5.1525 -2.1444 -0.7174 0.0275
|
|
|
|
k = 0.1931 0.5150 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.8067 -21.0877 -17.8713 -12.4178 -7.1126 -0.1873 0.6069 1.3034
|
|
|
|
k = 0.1956 0.6192 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.4599 -22.6493 -18.0402 -11.4714 -8.2362 0.5228 1.7829 2.2024
|
|
|
|
k = 0.1677-0.5267 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.7565 -21.1603 -17.8418 -12.3792 -7.1453 -0.1207 0.5788 1.3658
|
|
|
|
k = 0.1703-0.4226 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.1598 -19.2186 -17.2621 -13.8482 -5.1726 -2.0913 -0.6641 0.0766
|
|
|
|
k = 0.1728-0.3184 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.2852 -17.4491 -16.2244 -15.1379 -3.6619 -3.1647 -2.2602 -1.4170
|
|
|
|
k = 0.1753-0.2142 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.1027 -16.1071 -16.0853 -14.8775 -4.7949 -3.4094 -2.5286 -1.4004
|
|
|
|
k = 0.1779-0.1100 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-28.5994 -16.6979 -14.9690 -13.9987 -5.4796 -4.1017 -3.2038 -1.3508
|
|
|
|
k = 0.1804-0.0059 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-28.7689 -16.9015 -14.4291 -13.8102 -5.7122 -4.3369 -3.4339 -1.4954
|
|
|
|
k = 0.2744 0.1475 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-27.7970 -17.1920 -15.7422 -14.7520 -4.3755 -2.9842 -2.4171 -1.9996
|
|
|
|
k = 0.2770 0.2517 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.1566 -18.2529 -15.6673 -14.9912 -3.7013 -3.4358 -2.0808 -1.2171
|
|
|
|
k = 0.2795 0.3558 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.2062 -19.1920 -17.2495 -13.8957 -5.1669 -2.1515 -0.7246 0.0241
|
|
|
|
k = 0.2820 0.4600 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-24.9691 -20.1458 -18.8241 -12.5200 -6.7912 -0.4355 1.0039 1.3598
|
|
|
|
k = 0.2846 0.5642 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.5141 -21.5959 -19.5356 -11.0846 -8.3442 1.0494 1.9715 2.7948
|
|
|
|
k = 0.2871 0.6684 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.4347 -21.6906 -19.5194 -11.0374 -8.3809 1.0767 2.0679 2.7815
|
|
|
|
k = 0.2592-0.4776 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.9002 -20.2102 -18.8266 -12.4580 -6.8170 -0.3495 1.0820 1.4204
|
|
|
|
k = 0.2617-0.3734 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.1533 -19.1614 -17.3323 -13.8412 -5.1536 -2.0837 -0.6563 0.0806
|
|
|
|
k = 0.2643-0.2692 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.1193 -18.1657 -15.7966 -14.9501 -3.6442 -3.3924 -2.0336 -1.1937
|
|
|
|
k = 0.2668-0.1650 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-27.7748 -17.0684 -15.7167 -14.9094 -4.3455 -2.9553 -2.3461 -1.9885
|
|
|
|
k = 0.2694-0.0609 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.1086 -16.1123 -16.0717 -14.8951 -4.8031 -3.4176 -2.5362 -1.4020
|
|
|
|
k = 0.2719 0.0433 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.1160 -16.1832 -16.1184 -14.7712 -4.8130 -3.4274 -2.5484 -1.4305
|
|
|
|
k = 0.3659 0.1966 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.6747 -19.3976 -15.4932 -14.4511 -4.7276 -2.7996 -1.6146 -1.3185
|
|
|
|
k = 0.3684 0.3008 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.8919 -20.3844 -16.2999 -13.5861 -5.9285 -1.7073 -0.9504 -0.2421
|
|
|
|
k = 0.3710 0.4050 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.8228 -21.1324 -17.8016 -12.4406 -7.1268 -0.2019 0.7734 1.3013
|
|
|
|
k = 0.3735 0.5092 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.5292 -21.6220 -19.4912 -11.1058 -8.3390 1.0575 1.9698 2.9736
|
|
|
|
k = 0.3760 0.6133 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-22.2767 -22.1579 -20.5314 -9.7119 -9.6404 0.7901 3.3589 3.5108
|
|
|
|
k = 0.3786 0.7175 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.4201 -21.6537 -19.5750 -11.0217 -8.3765 1.0647 2.0680 2.5895
|
|
|
|
k = 0.3507-0.4284 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7395 -21.1034 -17.9272 -12.3613 -7.1194 -0.1051 0.3924 1.3764
|
|
|
|
k = 0.3532-0.3242 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.8312 -20.3121 -16.4543 -13.5215 -5.8795 -1.6438 -1.2933 -0.1731
|
|
|
|
k = 0.3558-0.2201 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-26.6349 -19.2897 -15.6678 -14.4061 -4.6533 -2.7521 -1.8905 -1.3081
|
|
|
|
k = 0.3583-0.1159 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.1277 -18.1440 -15.8176 -14.9595 -3.6389 -3.4020 -2.0454 -1.2027
|
|
|
|
k = 0.3608-0.0117 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.2995 -17.4385 -16.2285 -15.1545 -3.6813 -3.1657 -2.2796 -1.4355
|
|
|
|
k = 0.3634 0.0925 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.1474 -18.2723 -15.6496 -14.9825 -3.7036 -3.4254 -2.0690 -1.2070
|
|
|
|
k = 0.4574 0.2458 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.2688 -21.5072 -15.9713 -12.9995 -6.9174 -1.7702 -0.7882 0.6519
|
|
|
|
k = 0.4599 0.3500 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.3900 -22.3521 -16.6252 -12.2465 -7.7457 -1.0967 0.4925 1.9658
|
|
|
|
k = 0.4624 0.4542 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.5242 -22.6418 -17.9745 -11.5203 -8.2291 0.7087 1.7780 2.1455
|
|
|
|
k = 0.4650 0.5583 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.4894 -21.6681 -19.4848 -11.0846 -8.3537 1.0710 2.0169 2.9653
|
|
|
|
k = 0.4675 0.6625 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.4595 -21.6048 -19.5851 -11.0477 -8.3546 1.0510 2.0185 2.5968
|
|
|
|
k = 0.4701 0.7667 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.3983 -22.6401 -18.1226 -11.4348 -8.2221 0.3184 1.7849 2.2604
|
|
|
|
k = 0.4422-0.3792 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.2911 -22.3117 -16.7964 -12.1564 -7.7117 -1.4660 0.6002 2.0747
|
|
|
|
k = 0.4447-0.2751 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-25.2036 -21.4256 -16.1559 -12.9282 -6.8565 -2.1136 -0.7140 0.7326
|
|
|
|
k = 0.4472-0.1709 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.8422 -20.2924 -16.4683 -13.5321 -5.8684 -1.6581 -1.2814 -0.1867
|
|
|
|
k = 0.4498-0.0667 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.1726 -19.1220 -17.3591 -13.8618 -5.1401 -2.1098 -0.6828 0.0545
|
|
|
|
k = 0.4523 0.0375 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.1851 -19.2270 -17.2299 -13.8769 -5.1735 -2.1244 -0.6975 0.0485
|
|
|
|
k = 0.4548 0.1416 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.8801 -20.4042 -16.2871 -13.5764 -5.9366 -1.6925 -0.9670 -0.2302
|
|
|
|
k =-0.5488-0.2950 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.9437 -23.0749 -16.1353 -12.1341 -8.0455 -1.8327 1.5704 1.6051
|
|
|
|
k =-0.5463-0.1908 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.3767 -22.3683 -16.6205 -12.2405 -7.7517 -1.1026 0.5116 1.9848
|
|
|
|
k =-0.5438-0.0866 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.7969 -21.1687 -17.7879 -12.4225 -7.1405 -0.1684 0.7569 1.3337
|
|
|
|
k =-0.5412 0.0176 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.9335 -20.1741 -18.8311 -12.4912 -6.7988 -0.3917 1.0431 1.3893
|
|
|
|
k =-0.5387 0.1217 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7638 -21.0669 -17.9432 -12.3817 -7.1005 -0.1377 0.4043 1.3563
|
|
|
|
k =-0.5362 0.2259 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.3038 -22.2960 -16.8012 -12.1633 -7.7043 -1.4618 0.5822 2.0573
|
|
|
|
k =-0.5641-0.9200 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.8100 -23.0615 -16.3230 -12.0404 -8.0028 -2.1882 1.6910 1.7055
|
|
|
|
the Fermi energy is -9.8759 ev
|
|
|
|
! total energy = -22.84254126 Ry
|
|
Harris-Foulkes estimate = -22.84254126 Ry
|
|
estimated scf accuracy < 2.6E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1267.26265471 Ry
|
|
hartree contribution = 632.62790068 Ry
|
|
xc contribution = -6.95034151 Ry
|
|
ewald contribution = 618.74264761 Ry
|
|
smearing contrib. (-TS) = -0.00009332 Ry
|
|
|
|
convergence has been achieved in 13 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00169813 -0.00132943 0.00000000
|
|
atom 2 type 1 force = -0.00169813 0.00132943 0.00000000
|
|
|
|
Total force = 0.003050 Total SCF correction = 0.000002
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 0.19
|
|
-0.00000095 -0.00004874 0.00000000 -0.14 -7.17 0.00
|
|
-0.00004874 0.00000483 0.00000000 -7.17 0.71 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
enthalpy old = -22.8423962614 Ry
|
|
enthalpy new = -22.8425412618 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0109791625 bohr
|
|
new conv_thr = 0.0000000001 Ry
|
|
|
|
new unit-cell volume = 557.91602 a.u.^3 ( 82.67462 Ang^3 )
|
|
density = 0.48248 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.441894807 -0.064748545 0.000000000
|
|
-1.157235637 2.146731808 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.040692835 -0.020602206 0.000000000
|
|
C 0.002947782 1.389644071 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc3_vc-relax_p002.save
|
|
Check: negative starting charge= -0.000388
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000388
|
|
|
|
negative rho (up, down): 3.568E-04 0.000E+00
|
|
extrapolated charge 7.97662, renormalised to 7.98000
|
|
|
|
total cpu time spent up to now is 367.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 10.7
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.60E-08, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 3.607E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 375.1 secs
|
|
|
|
total energy = -22.84290207 Ry
|
|
Harris-Foulkes estimate = -23.37568368 Ry
|
|
estimated scf accuracy < 0.00000610 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 7.64E-08, avg # of iterations = 9.7
|
|
|
|
negative rho (up, down): 3.605E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 378.9 secs
|
|
|
|
total energy = -22.84263256 Ry
|
|
Harris-Foulkes estimate = -22.84263387 Ry
|
|
estimated scf accuracy < 0.00000257 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.22E-08, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 3.610E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 380.8 secs
|
|
|
|
total energy = -22.84263251 Ry
|
|
Harris-Foulkes estimate = -22.84263285 Ry
|
|
estimated scf accuracy < 0.00000048 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.04E-09, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 3.610E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 383.4 secs
|
|
|
|
total energy = -22.84263299 Ry
|
|
Harris-Foulkes estimate = -22.84263300 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-09, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 3.610E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 385.4 secs
|
|
|
|
total energy = -22.84263298 Ry
|
|
Harris-Foulkes estimate = -22.84263301 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.12E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.609E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 387.0 secs
|
|
|
|
total energy = -22.84263296 Ry
|
|
Harris-Foulkes estimate = -22.84263299 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.45E-10, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 3.609E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 389.0 secs
|
|
|
|
total energy = -22.84263297 Ry
|
|
Harris-Foulkes estimate = -22.84263297 Ry
|
|
estimated scf accuracy < 6.1E-09 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.58E-11, avg # of iterations = 4.2
|
|
|
|
negative rho (up, down): 3.609E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 391.5 secs
|
|
|
|
total energy = -22.84263298 Ry
|
|
Harris-Foulkes estimate = -22.84263298 Ry
|
|
estimated scf accuracy < 2.1E-09 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.66E-11, avg # of iterations = 1.9
|
|
|
|
negative rho (up, down): 3.610E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 393.2 secs
|
|
|
|
total energy = -22.84263298 Ry
|
|
Harris-Foulkes estimate = -22.84263298 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.72E-11, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 3.610E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 394.9 secs
|
|
|
|
total energy = -22.84263298 Ry
|
|
Harris-Foulkes estimate = -22.84263298 Ry
|
|
estimated scf accuracy < 3.7E-10 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.70E-12, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 3.610E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 397.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-29.2698 -17.5056 -12.7939 -12.7372 -6.3944 -5.0260 -4.1122 -2.1733
|
|
|
|
k = 0.0028 0.1042 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.1043 -17.3048 -13.4011 -13.1223 -6.1679 -4.7976 -3.8865 -1.9480
|
|
|
|
k = 0.0055 0.2084 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.6093 -16.7078 -15.0295 -13.9356 -5.4887 -4.1118 -3.2125 -1.3176
|
|
|
|
k = 0.0083 0.3126 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-27.7905 -17.1297 -15.7334 -14.8357 -4.3625 -2.9723 -2.3779 -1.9922
|
|
|
|
k = 0.0111 0.4168 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.6590 -19.3445 -15.5851 -14.4321 -4.6858 -2.7770 -1.7416 -1.3234
|
|
|
|
k = 0.0138 0.5210 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.2398 -21.4686 -16.0683 -12.9672 -6.8829 -1.9374 -0.7516 0.6907
|
|
|
|
k =-0.0166-0.6252 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.8807 -23.0708 -16.2341 -12.0911 -8.0200 -2.0062 1.6306 1.6566
|
|
|
|
k = 0.0916 0.0494 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.1049 -17.3054 -13.4390 -13.0838 -6.1686 -4.7983 -3.8872 -1.9488
|
|
|
|
k = 0.0944 0.1536 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.7757 -16.9076 -14.4399 -13.8016 -5.7171 -4.3424 -3.4382 -1.5008
|
|
|
|
k = 0.0971 0.2578 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.1201 -16.1297 -16.1144 -14.8428 -4.8140 -3.4290 -2.5470 -1.4123
|
|
|
|
k = 0.0999 0.3620 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.1461 -18.1995 -15.7463 -14.9785 -3.6663 -3.4185 -2.0640 -1.2075
|
|
|
|
k = 0.1027 0.4662 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.8703 -20.3408 -16.3879 -13.5618 -5.8947 -1.6804 -1.1142 -0.2164
|
|
|
|
k = 0.1054 0.5704 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.3495 -22.3276 -16.7176 -12.2081 -7.7213 -1.2750 0.5390 2.0148
|
|
|
|
k = 0.0750-0.5758 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.3378 -22.3419 -16.7134 -12.2024 -7.7274 -1.2795 0.5554 2.0320
|
|
|
|
k = 0.0778-0.4716 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.8602 -20.3586 -16.3761 -13.5527 -5.9032 -1.6672 -1.1268 -0.2037
|
|
|
|
k = 0.0806-0.3674 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.1382 -18.2178 -15.7292 -14.9704 -3.6698 -3.4097 -2.0537 -1.1986
|
|
|
|
k = 0.0833-0.2632 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.1145 -16.1351 -16.1127 -14.8313 -4.8066 -3.4214 -2.5406 -1.4097
|
|
|
|
k = 0.0861-0.1590 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-28.7724 -16.9039 -14.4129 -13.8273 -5.7126 -4.3379 -3.4339 -1.4964
|
|
|
|
k = 0.0888-0.0548 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-29.1038 -17.3041 -13.3896 -13.1326 -6.1671 -4.7968 -3.8858 -1.9472
|
|
|
|
k = 0.1832 0.0988 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.6117 -16.7102 -15.0683 -13.8930 -5.4918 -4.1149 -3.2154 -1.3076
|
|
|
|
k = 0.1860 0.2030 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.1218 -16.1547 -16.1219 -14.8076 -4.8163 -3.4312 -2.5500 -1.4203
|
|
|
|
k = 0.1887 0.3072 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-27.3110 -17.4363 -16.2303 -15.1648 -3.6919 -3.1646 -2.2909 -1.4452
|
|
|
|
k = 0.1915 0.4114 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.1924 -19.1585 -17.3088 -13.8808 -5.1495 -2.1302 -0.7037 0.0404
|
|
|
|
k = 0.1943 0.5156 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.7954 -21.1032 -17.8765 -12.4131 -7.1107 -0.1679 0.5944 1.3242
|
|
|
|
k = 0.1970 0.6198 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.4650 -22.6428 -18.0533 -11.4811 -8.2215 0.5188 1.7840 2.2038
|
|
|
|
k = 0.1666-0.5264 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.7730 -21.1358 -17.8633 -12.3958 -7.1255 -0.1382 0.5817 1.3496
|
|
|
|
k = 0.1694-0.4222 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.1743 -19.1917 -17.2885 -13.8632 -5.1588 -2.1065 -0.6798 0.0625
|
|
|
|
k = 0.1722-0.3180 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.2976 -17.4403 -16.2337 -15.1506 -3.6743 -3.1605 -2.2731 -1.4283
|
|
|
|
k = 0.1749-0.2138 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.1130 -16.1217 -16.1059 -14.8514 -4.8044 -3.4194 -2.5377 -1.4050
|
|
|
|
k = 0.1777-0.1096 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-28.6073 -16.7051 -15.0123 -13.9532 -5.4858 -4.1089 -3.2095 -1.3202
|
|
|
|
k = 0.1804-0.0054 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-28.7742 -16.9056 -14.4404 -13.7995 -5.7149 -4.3402 -3.4361 -1.4983
|
|
|
|
k = 0.2748 0.1481 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-27.7959 -17.1653 -15.7386 -14.7900 -4.3693 -2.9791 -2.3961 -1.9975
|
|
|
|
k = 0.2776 0.2523 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.1508 -18.2345 -15.7003 -14.9830 -3.6832 -3.4252 -2.0697 -1.2101
|
|
|
|
k = 0.2803 0.3565 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.1954 -19.1866 -17.2742 -13.8836 -5.1594 -2.1337 -0.7071 0.0387
|
|
|
|
k = 0.2831 0.4607 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-24.9530 -20.1609 -18.8344 -12.5063 -6.7928 -0.4115 1.0256 1.3754
|
|
|
|
k = 0.2859 0.5649 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.4951 -21.6172 -19.5435 -11.0782 -8.3449 1.0554 1.9995 2.7881
|
|
|
|
k = 0.2886 0.6691 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.4596 -21.6597 -19.5362 -11.0571 -8.3615 1.0677 2.0431 2.7822
|
|
|
|
k = 0.2582-0.4771 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.9222 -20.1896 -18.8358 -12.4785 -6.8048 -0.3731 1.0605 1.4027
|
|
|
|
k = 0.2610-0.3729 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.1717 -19.1727 -17.3116 -13.8591 -5.1539 -2.1034 -0.6765 0.0638
|
|
|
|
k = 0.2638-0.2687 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.1341 -18.1952 -15.7583 -14.9645 -3.6580 -3.4060 -2.0492 -1.1946
|
|
|
|
k = 0.2665-0.1645 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-27.7860 -17.1099 -15.7271 -14.8600 -4.3559 -2.9659 -2.3646 -1.9921
|
|
|
|
k = 0.2693-0.0603 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.1160 -16.1233 -16.1077 -14.8512 -4.8082 -3.4231 -2.5410 -1.4093
|
|
|
|
k = 0.2720 0.0439 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.1193 -16.1640 -16.1191 -14.7965 -4.8126 -3.4275 -2.5463 -1.4218
|
|
|
|
k = 0.3664 0.1975 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.6685 -19.3746 -15.5370 -14.4408 -4.7085 -2.7881 -1.6750 -1.3239
|
|
|
|
k = 0.3692 0.3017 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.8793 -20.3711 -16.3394 -13.5699 -5.9161 -1.6893 -1.0376 -0.2260
|
|
|
|
k = 0.3719 0.4059 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.8031 -21.1310 -17.8352 -12.4198 -7.1255 -0.1754 0.6785 1.3213
|
|
|
|
k = 0.3747 0.5101 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.5012 -21.6365 -19.5161 -11.0833 -8.3497 1.0609 1.9984 2.8848
|
|
|
|
k = 0.3775 0.6143 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-22.2463 -22.1928 -20.5367 -9.6932 -9.6597 0.7904 3.4118 3.4787
|
|
|
|
k = 0.3802 0.7185 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.4522 -21.6504 -19.5540 -11.0452 -8.3669 1.0644 2.0431 2.7055
|
|
|
|
k = 0.3498-0.4277 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7657 -21.1178 -17.8917 -12.3841 -7.1228 -0.1317 0.5079 1.3570
|
|
|
|
k = 0.3526-0.3235 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.8521 -20.3386 -16.4087 -13.5409 -5.8947 -1.6601 -1.1916 -0.1956
|
|
|
|
k = 0.3554-0.2193 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-26.6507 -19.3262 -15.6152 -14.4206 -4.6756 -2.7668 -1.7990 -1.3184
|
|
|
|
k = 0.3581-0.1151 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.1383 -18.1875 -15.7651 -14.9682 -3.6584 -3.4108 -2.0536 -1.2023
|
|
|
|
k = 0.3609-0.0109 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.3048 -17.4481 -16.2212 -15.1571 -3.6833 -3.1676 -2.2821 -1.4366
|
|
|
|
k = 0.3637 0.0933 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.1472 -18.2449 -15.6903 -14.9786 -3.6872 -3.4212 -2.0647 -1.2051
|
|
|
|
k = 0.4580 0.2469 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.2551 -21.4917 -16.0186 -12.9798 -6.9053 -1.8548 -0.7688 0.6724
|
|
|
|
k = 0.4608 0.3511 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.3657 -22.3491 -16.6695 -12.2205 -7.7419 -1.1890 0.5225 1.9979
|
|
|
|
k = 0.4635 0.4553 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.4901 -22.6515 -18.0135 -11.4940 -8.2338 0.6126 1.7837 2.1784
|
|
|
|
k = 0.4663 0.5595 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.4840 -21.6588 -19.5106 -11.0705 -8.3616 1.0687 2.0208 2.8733
|
|
|
|
k = 0.4691 0.6637 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.4706 -21.6303 -19.5557 -11.0536 -8.3623 1.0600 2.0220 2.7075
|
|
|
|
k = 0.4718 0.7679 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.4334 -22.6506 -18.0799 -11.4552 -8.2315 0.4379 1.7865 2.2292
|
|
|
|
k = 0.4414-0.3783 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.3212 -22.3307 -16.7462 -12.1798 -7.7274 -1.3538 0.5706 2.0465
|
|
|
|
k = 0.4442-0.2741 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-25.2258 -21.4550 -16.1012 -12.9477 -6.8788 -2.0079 -0.7358 0.7069
|
|
|
|
k = 0.4470-0.1699 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.8576 -20.3300 -16.4143 -13.5450 -5.8921 -1.6663 -1.1836 -0.2022
|
|
|
|
k = 0.4497-0.0657 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.1813 -19.1594 -17.3178 -13.8670 -5.1537 -2.1155 -0.6886 0.0535
|
|
|
|
k = 0.4525 0.0385 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.1870 -19.2063 -17.2604 -13.8739 -5.1684 -2.1221 -0.6954 0.0504
|
|
|
|
k = 0.4553 0.1427 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.8746 -20.3802 -16.3332 -13.5649 -5.9220 -1.6824 -1.0421 -0.2208
|
|
|
|
k =-0.5496-0.2963 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.9081 -23.0814 -16.1839 -12.1059 -8.0412 -1.9211 1.6040 1.6311
|
|
|
|
k =-0.5469-0.1921 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.3602 -22.3560 -16.6673 -12.2173 -7.7457 -1.1906 0.5304 2.0054
|
|
|
|
k =-0.5441-0.0879 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.7926 -21.1475 -17.8277 -12.4100 -7.1358 -0.1606 0.6755 1.3307
|
|
|
|
k =-0.5413 0.0163 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.9385 -20.1819 -18.8271 -12.4902 -6.8050 -0.3926 1.0438 1.3903
|
|
|
|
k =-0.5386 0.1205 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7776 -21.1018 -17.8973 -12.3916 -7.1184 -0.1465 0.5170 1.3444
|
|
|
|
k =-0.5358 0.2247 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.3274 -22.3233 -16.7482 -12.1823 -7.7252 -1.3509 0.5620 2.0380
|
|
|
|
k =-0.5662-0.9215 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.8478 -23.0750 -16.2677 -12.0635 -8.0231 -2.0794 1.6572 1.6781
|
|
|
|
the Fermi energy is -9.8740 ev
|
|
|
|
! total energy = -22.84263298 Ry
|
|
Harris-Foulkes estimate = -22.84263298 Ry
|
|
estimated scf accuracy < 1.2E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1267.80088766 Ry
|
|
hartree contribution = 632.89671128 Ry
|
|
xc contribution = -6.95127735 Ry
|
|
ewald contribution = 619.01291708 Ry
|
|
smearing contrib. (-TS) = -0.00009632 Ry
|
|
|
|
convergence has been achieved in 11 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00051104 0.00168520 0.00000000
|
|
atom 2 type 1 force = -0.00051104 -0.00168520 0.00000000
|
|
|
|
Total force = 0.002490 Total SCF correction = 0.000001
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 0.57
|
|
0.00000549 -0.00002232 0.00000000 0.81 -3.28 0.00
|
|
-0.00002232 0.00000613 0.00000000 -3.28 0.90 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 6
|
|
|
|
enthalpy old = -22.8425412618 Ry
|
|
enthalpy new = -22.8426329755 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0099109475 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 558.20418 a.u.^3 ( 82.71732 Ang^3 )
|
|
density = 0.48223 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.442581176 -0.069555463 0.000000000
|
|
-1.161974550 2.149633559 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.040353948 -0.019750082 0.000000000
|
|
C -0.000255166 1.389269482 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc3_vc-relax_p002.save
|
|
Check: negative starting charge= -0.000388
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000387
|
|
|
|
negative rho (up, down): 3.606E-04 0.000E+00
|
|
extrapolated charge 7.98413, renormalised to 7.98000
|
|
|
|
total cpu time spent up to now is 398.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 18.9
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 8.14E-08, avg # of iterations = 7.7
|
|
|
|
negative rho (up, down): 3.610E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 407.2 secs
|
|
|
|
total energy = -22.84236846 Ry
|
|
Harris-Foulkes estimate = -22.19217622 Ry
|
|
estimated scf accuracy < 0.00000955 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.20E-07, avg # of iterations = 14.0
|
|
|
|
negative rho (up, down): 3.625E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 411.6 secs
|
|
|
|
total energy = -22.84265590 Ry
|
|
Harris-Foulkes estimate = -22.84265831 Ry
|
|
estimated scf accuracy < 0.00000402 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.03E-08, avg # of iterations = 2.1
|
|
|
|
negative rho (up, down): 3.634E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 413.4 secs
|
|
|
|
total energy = -22.84265551 Ry
|
|
Harris-Foulkes estimate = -22.84265639 Ry
|
|
estimated scf accuracy < 0.00000074 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.22E-09, avg # of iterations = 4.9
|
|
|
|
negative rho (up, down): 3.634E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 416.2 secs
|
|
|
|
total energy = -22.84265621 Ry
|
|
Harris-Foulkes estimate = -22.84265624 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-09, avg # of iterations = 3.1
|
|
|
|
negative rho (up, down): 3.634E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 418.2 secs
|
|
|
|
total energy = -22.84265620 Ry
|
|
Harris-Foulkes estimate = -22.84265624 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-09, avg # of iterations = 2.2
|
|
|
|
negative rho (up, down): 3.635E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 420.0 secs
|
|
|
|
total energy = -22.84265620 Ry
|
|
Harris-Foulkes estimate = -22.84265621 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.81E-10, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 3.635E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 422.8 secs
|
|
|
|
total energy = -22.84265622 Ry
|
|
Harris-Foulkes estimate = -22.84265622 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.93E-11, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 3.635E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 425.2 secs
|
|
|
|
total energy = -22.84265622 Ry
|
|
Harris-Foulkes estimate = -22.84265622 Ry
|
|
estimated scf accuracy < 1.2E-09 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.45E-11, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.635E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 426.7 secs
|
|
|
|
total energy = -22.84265622 Ry
|
|
Harris-Foulkes estimate = -22.84265622 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-11, avg # of iterations = 1.8
|
|
|
|
negative rho (up, down): 3.635E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 428.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-29.2630 -17.4998 -12.7811 -12.7494 -6.3917 -5.0238 -4.1101 -2.1709
|
|
|
|
k = 0.0030 0.1042 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.0976 -17.2990 -13.4203 -13.1014 -6.1652 -4.7954 -3.8845 -1.9457
|
|
|
|
k = 0.0059 0.2083 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.6029 -16.7019 -15.0438 -13.9172 -5.4863 -4.1099 -3.2104 -1.3125
|
|
|
|
k = 0.0089 0.3125 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-27.7845 -17.1386 -15.7272 -14.8204 -4.3603 -2.9708 -2.3829 -1.9967
|
|
|
|
k = 0.0119 0.4167 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.6536 -19.3494 -15.5719 -14.4249 -4.6964 -2.7758 -1.7449 -1.3238
|
|
|
|
k = 0.0148 0.5209 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.2347 -21.4712 -16.0561 -12.9570 -6.8966 -1.9435 -0.7514 0.6891
|
|
|
|
k =-0.0178-0.6250 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.8702 -23.0782 -16.2223 -12.0764 -8.0382 -2.0132 1.6318 1.6530
|
|
|
|
k = 0.0917 0.0496 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.0975 -17.2990 -13.4100 -13.1121 -6.1652 -4.7954 -3.8844 -1.9454
|
|
|
|
k = 0.0946 0.1537 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.7674 -16.8998 -14.4431 -13.7950 -5.7121 -4.3379 -3.4339 -1.4959
|
|
|
|
k = 0.0976 0.2579 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.1108 -16.1444 -16.1108 -14.8163 -4.8076 -3.4228 -2.5422 -1.4222
|
|
|
|
k = 0.1006 0.3621 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.1361 -18.2178 -15.7213 -14.9674 -3.6764 -3.4151 -2.0568 -1.2024
|
|
|
|
k = 0.1035 0.4663 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.8596 -20.3546 -16.3683 -13.5483 -5.9123 -1.6719 -1.1246 -0.2095
|
|
|
|
k = 0.1065 0.5704 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.3371 -22.3387 -16.7035 -12.1918 -7.7415 -1.2835 0.5481 2.0226
|
|
|
|
k = 0.0739-0.5755 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.3382 -22.3373 -16.7042 -12.1932 -7.7398 -1.2840 0.5460 2.0215
|
|
|
|
k = 0.0768-0.4713 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.8606 -20.3522 -16.3709 -13.5501 -5.9089 -1.6739 -1.1255 -0.2098
|
|
|
|
k = 0.0798-0.3671 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.1368 -18.2136 -15.7262 -14.9690 -3.6735 -3.4160 -2.0585 -1.2043
|
|
|
|
k = 0.0828-0.2630 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.1113 -16.1367 -16.1110 -14.8257 -4.8086 -3.4241 -2.5430 -1.4193
|
|
|
|
k = 0.0857-0.1588 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-28.7677 -16.9005 -14.4280 -13.8108 -5.7127 -4.3385 -3.4345 -1.4966
|
|
|
|
k = 0.0887-0.0546 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-29.0976 -17.2993 -13.3961 -13.1255 -6.1654 -4.7956 -3.8847 -1.9460
|
|
|
|
k = 0.1834 0.0991 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.6028 -16.7021 -15.0357 -13.9263 -5.4863 -4.1100 -3.2105 -1.3106
|
|
|
|
k = 0.1863 0.2033 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.1108 -16.1401 -16.1107 -14.8216 -4.8076 -3.4228 -2.5423 -1.4206
|
|
|
|
k = 0.1893 0.3075 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-27.2979 -17.4509 -16.2138 -15.1509 -3.6804 -3.1731 -2.2793 -1.4351
|
|
|
|
k = 0.1923 0.4116 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.1773 -19.1854 -17.2811 -13.8641 -5.1665 -2.1159 -0.6893 0.0536
|
|
|
|
k = 0.1952 0.5158 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.7781 -21.1255 -17.8564 -12.3936 -7.1332 -0.1508 0.5845 1.3376
|
|
|
|
k = 0.1982 0.6200 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.4539 -22.6518 -18.0420 -11.4670 -8.2391 0.5122 1.7836 2.2049
|
|
|
|
k = 0.1656-0.5259 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.7803 -21.1209 -17.8597 -12.3975 -7.1275 -0.1550 0.5820 1.3378
|
|
|
|
k = 0.1685-0.4218 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.1788 -19.1772 -17.2897 -13.8678 -5.1601 -2.1189 -0.6927 0.0498
|
|
|
|
k = 0.1715-0.3176 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.2990 -17.4375 -16.2283 -15.1539 -3.6826 -3.1676 -2.2818 -1.4376
|
|
|
|
k = 0.1745-0.2134 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.1115 -16.1304 -16.1110 -14.8338 -4.8091 -3.4244 -2.5441 -1.4172
|
|
|
|
k = 0.1774-0.1092 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-28.6032 -16.7031 -15.0276 -13.9348 -5.4870 -4.1105 -3.2112 -1.3173
|
|
|
|
k = 0.1804-0.0051 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-28.7676 -16.9006 -14.4175 -13.8218 -5.7127 -4.3386 -3.4346 -1.4971
|
|
|
|
k = 0.2750 0.1487 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-27.7843 -17.1327 -15.7278 -14.8279 -4.3604 -2.9707 -2.3815 -1.9948
|
|
|
|
k = 0.2780 0.2528 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.1359 -18.2133 -15.7271 -14.9680 -3.6748 -3.4142 -2.0568 -1.2021
|
|
|
|
k = 0.2810 0.3570 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.1772 -19.1823 -17.2849 -13.8647 -5.1648 -2.1158 -0.6892 0.0536
|
|
|
|
k = 0.2839 0.4612 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-24.9314 -20.1849 -18.8193 -12.4839 -6.8098 -0.3895 1.0464 1.3916
|
|
|
|
k = 0.2869 0.5654 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.4695 -21.6476 -19.5259 -11.0547 -8.3685 1.0650 2.0235 2.7776
|
|
|
|
k = 0.2899 0.6695 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.4734 -21.6406 -19.5294 -11.0607 -8.3617 1.0617 2.0167 2.7789
|
|
|
|
k = 0.2572-0.4764 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.9342 -20.1725 -18.8299 -12.4907 -6.8008 -0.3944 1.0408 1.3862
|
|
|
|
k = 0.2602-0.3722 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.1792 -19.1735 -17.2934 -13.8700 -5.1576 -2.1195 -0.6931 0.0495
|
|
|
|
k = 0.2632-0.2680 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.1373 -18.2075 -15.7332 -14.9718 -3.6727 -3.4147 -2.0597 -1.2024
|
|
|
|
k = 0.2661-0.1639 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-27.7851 -17.1283 -15.7300 -14.8321 -4.3620 -2.9723 -2.3832 -1.9926
|
|
|
|
k = 0.2691-0.0597 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.1114 -16.1273 -16.1101 -14.8384 -4.8092 -3.4244 -2.5442 -1.4155
|
|
|
|
k = 0.2721 0.0445 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.1111 -16.1292 -16.1101 -14.8356 -4.8086 -3.4240 -2.5432 -1.4159
|
|
|
|
k = 0.3667 0.1982 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.6532 -19.3450 -15.5783 -14.4263 -4.6920 -2.7755 -1.7479 -1.3238
|
|
|
|
k = 0.3697 0.3024 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.8594 -20.3508 -16.3738 -13.5500 -5.9078 -1.6717 -1.1272 -0.2105
|
|
|
|
k = 0.3727 0.4066 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.7781 -21.1219 -17.8609 -12.3958 -7.1288 -0.1505 0.5818 1.3372
|
|
|
|
k = 0.3756 0.5108 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.4701 -21.6439 -19.5293 -11.0575 -8.3645 1.0641 2.0237 2.7755
|
|
|
|
k = 0.3786 0.6149 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-22.2262 -22.2074 -20.5304 -9.6860 -9.6658 0.7897 3.4317 3.4551
|
|
|
|
k = 0.3816 0.7191 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.4764 -21.6332 -19.5342 -11.0694 -8.3512 1.0605 2.0172 2.7878
|
|
|
|
k = 0.3489-0.4268 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7817 -21.1160 -17.8643 -12.4055 -7.1183 -0.1560 0.5933 1.3349
|
|
|
|
k = 0.3519-0.3226 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.8617 -20.3473 -16.3767 -13.5573 -5.9011 -1.6754 -1.1155 -0.2127
|
|
|
|
k = 0.3549-0.2185 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-26.6547 -19.3428 -15.5804 -14.4309 -4.6889 -2.7776 -1.7379 -1.3245
|
|
|
|
k = 0.3578-0.1143 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.1372 -18.2062 -15.7347 -14.9722 -3.6711 -3.4145 -2.0597 -1.2030
|
|
|
|
k = 0.3608-0.0101 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.2988 -17.4300 -16.2366 -15.1546 -3.6826 -3.1639 -2.2819 -1.4379
|
|
|
|
k = 0.3638 0.0941 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.1364 -18.2078 -15.7336 -14.9700 -3.6702 -3.4148 -2.0583 -1.2042
|
|
|
|
k = 0.4584 0.2478 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.2344 -21.4675 -16.0620 -12.9602 -6.8899 -1.9462 -0.7510 0.6911
|
|
|
|
k = 0.4614 0.3520 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.3375 -22.3347 -16.7089 -12.1963 -7.7337 -1.2861 0.5480 2.0222
|
|
|
|
k = 0.4643 0.4561 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.4569 -22.6450 -18.0468 -11.4725 -8.2305 0.5091 1.7823 2.2047
|
|
|
|
k = 0.4673 0.5603 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.4739 -21.6355 -19.5345 -11.0654 -8.3546 1.0594 2.0159 2.7771
|
|
|
|
k = 0.4703 0.6645 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.4763 -21.6318 -19.5358 -11.0714 -8.3481 1.0592 2.0162 2.7883
|
|
|
|
k = 0.4732 0.7687 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.4682 -22.6330 -18.0477 -11.4859 -8.2173 0.5237 1.7813 2.1961
|
|
|
|
k = 0.4406-0.3773 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.3426 -22.3292 -16.7096 -12.2088 -7.7220 -1.2712 0.5426 2.0163
|
|
|
|
k = 0.4436-0.2731 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-25.2371 -21.4652 -16.0625 -12.9692 -6.8827 -1.9316 -0.7547 0.6870
|
|
|
|
k = 0.4465-0.1689 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.8615 -20.3470 -16.3773 -13.5578 -5.8996 -1.6758 -1.1169 -0.2128
|
|
|
|
k = 0.4495-0.0647 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.1789 -19.1707 -17.2968 -13.8710 -5.1542 -2.1196 -0.6933 0.0488
|
|
|
|
k = 0.4525 0.0394 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.1784 -19.1712 -17.2970 -13.8694 -5.1550 -2.1189 -0.6927 0.0491
|
|
|
|
k = 0.4554 0.1436 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.8601 -20.3482 -16.3770 -13.5524 -5.9029 -1.6741 -1.1295 -0.2101
|
|
|
|
k =-0.5501-0.2973 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.8730 -23.0717 -16.2280 -12.0820 -8.0289 -2.0157 1.6321 1.6536
|
|
|
|
k =-0.5471-0.1932 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.3385 -22.3332 -16.7096 -12.1981 -7.7313 -1.2871 0.5462 2.0203
|
|
|
|
k =-0.5442-0.0890 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.7800 -21.1167 -17.8652 -12.4009 -7.1206 -0.1551 0.5771 1.3354
|
|
|
|
k =-0.5412 0.0152 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.9338 -20.1672 -18.8360 -12.4928 -6.7960 -0.3946 1.0398 1.3849
|
|
|
|
k =-0.5382 0.1194 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7814 -21.1154 -17.8653 -12.4066 -7.1158 -0.1564 0.5910 1.3332
|
|
|
|
k =-0.5353 0.2235 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.3425 -22.3293 -16.7097 -12.2092 -7.7214 -1.2718 0.5430 2.0170
|
|
|
|
k =-0.5679-0.9224 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.8840 -23.0605 -16.2276 -12.0961 -8.0165 -1.9997 1.6238 1.6519
|
|
|
|
the Fermi energy is -9.8731 ev
|
|
|
|
! total energy = -22.84265622 Ry
|
|
Harris-Foulkes estimate = -22.84265622 Ry
|
|
estimated scf accuracy < 1.4E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1267.14408691 Ry
|
|
hartree contribution = 632.56859114 Ry
|
|
xc contribution = -6.95016487 Ry
|
|
ewald contribution = 618.68310126 Ry
|
|
smearing contrib. (-TS) = -0.00009683 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00101716 -0.00179049 0.00000000
|
|
atom 2 type 1 force = -0.00101716 0.00179049 0.00000000
|
|
|
|
Total force = 0.002912 Total SCF correction = 0.000003
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 0.11
|
|
-0.00000114 0.00000306 0.00000000 -0.17 0.45 0.00
|
|
0.00000306 0.00000343 0.00000000 0.45 0.50 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 7
|
|
|
|
enthalpy old = -22.8426329755 Ry
|
|
enthalpy new = -22.8426562163 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0010785808 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 558.28428 a.u.^3 ( 82.72919 Ang^3 )
|
|
density = 0.48216 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.442616005 -0.069259057 0.000000000
|
|
-1.161723477 2.149758504 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.040122633 -0.020277962 0.000000000
|
|
C -0.000314027 1.389964372 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc3_vc-relax_p002.save
|
|
Check: negative starting charge= -0.000387
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000387
|
|
|
|
negative rho (up, down): 3.636E-04 0.000E+00
|
|
extrapolated charge 7.98115, renormalised to 7.98000
|
|
|
|
total cpu time spent up to now is 429.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.26E-09, avg # of iterations = 8.1
|
|
|
|
negative rho (up, down): 3.627E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 435.1 secs
|
|
|
|
total energy = -22.84257441 Ry
|
|
Harris-Foulkes estimate = -22.66192220 Ry
|
|
estimated scf accuracy < 0.00000113 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.41E-08, avg # of iterations = 5.2
|
|
|
|
negative rho (up, down): 3.629E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 437.8 secs
|
|
|
|
total energy = -22.84265851 Ry
|
|
Harris-Foulkes estimate = -22.84265902 Ry
|
|
estimated scf accuracy < 0.00000029 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.66E-09, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 3.629E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 439.7 secs
|
|
|
|
total energy = -22.84265855 Ry
|
|
Harris-Foulkes estimate = -22.84265857 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.45E-10, avg # of iterations = 5.2
|
|
|
|
negative rho (up, down): 3.629E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 442.4 secs
|
|
|
|
total energy = -22.84265858 Ry
|
|
Harris-Foulkes estimate = -22.84265859 Ry
|
|
estimated scf accuracy < 4.7E-09 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.89E-11, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 3.629E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 444.8 secs
|
|
|
|
total energy = -22.84265858 Ry
|
|
Harris-Foulkes estimate = -22.84265858 Ry
|
|
estimated scf accuracy < 2.2E-10 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.79E-12, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 3.629E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 448.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-29.2613 -17.4983 -12.7681 -12.7626 -6.3908 -5.0229 -4.1093 -2.1701
|
|
|
|
k = 0.0030 0.1042 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.0959 -17.2976 -13.4066 -13.1157 -6.1645 -4.7946 -3.8838 -1.9449
|
|
|
|
k = 0.0059 0.2083 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.6012 -16.7010 -15.0338 -13.9282 -5.4857 -4.1093 -3.2102 -1.3152
|
|
|
|
k = 0.0089 0.3125 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-27.7830 -17.1314 -15.7271 -14.8287 -4.3602 -2.9707 -2.3827 -1.9945
|
|
|
|
k = 0.0118 0.4166 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.6521 -19.3439 -15.5784 -14.4262 -4.6921 -2.7759 -1.7482 -1.3243
|
|
|
|
k = 0.0148 0.5208 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.2338 -21.4662 -16.0617 -12.9613 -6.8886 -1.9459 -0.7519 0.6883
|
|
|
|
k =-0.0177-0.6250 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.8745 -23.0683 -16.2275 -12.0844 -8.0263 -2.0152 1.6295 1.6529
|
|
|
|
k = 0.0917 0.0495 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-29.0959 -17.2976 -13.4108 -13.1114 -6.1645 -4.7946 -3.8838 -1.9447
|
|
|
|
k = 0.0946 0.1537 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.7658 -16.8987 -14.4308 -13.8080 -5.7116 -4.3374 -3.4335 -1.4956
|
|
|
|
k = 0.0976 0.2579 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.1094 -16.1339 -16.1096 -14.8285 -4.8075 -3.4229 -2.5424 -1.4200
|
|
|
|
k = 0.1005 0.3620 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.1348 -18.2100 -15.7299 -14.9683 -3.6735 -3.4141 -2.0575 -1.2030
|
|
|
|
k = 0.1035 0.4662 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.8586 -20.3487 -16.3747 -13.5514 -5.9053 -1.6731 -1.1283 -0.2106
|
|
|
|
k = 0.1064 0.5703 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.3377 -22.3323 -16.7087 -12.1988 -7.7306 -1.2861 0.5465 2.0206
|
|
|
|
k = 0.0740-0.5754 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.3382 -22.3318 -16.7089 -12.1994 -7.7301 -1.2863 0.5456 2.0205
|
|
|
|
k = 0.0769-0.4713 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.8591 -20.3479 -16.3758 -13.5520 -5.9043 -1.6738 -1.1283 -0.2106
|
|
|
|
k = 0.0799-0.3671 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.1351 -18.2087 -15.7317 -14.9688 -3.6729 -3.4146 -2.0582 -1.2038
|
|
|
|
k = 0.0828-0.2629 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.1096 -16.1317 -16.1095 -14.8313 -4.8079 -3.4235 -2.5427 -1.4195
|
|
|
|
k = 0.0858-0.1588 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-28.7659 -16.8990 -14.4267 -13.8119 -5.7118 -4.3376 -3.4338 -1.4958
|
|
|
|
k = 0.0887-0.0546 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-29.0959 -17.2977 -13.4080 -13.1134 -6.1645 -4.7946 -3.8839 -1.9450
|
|
|
|
k = 0.1833 0.0991 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-28.6013 -16.7009 -15.0370 -13.9246 -5.4857 -4.1094 -3.2101 -1.3101
|
|
|
|
k = 0.1863 0.2032 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-28.1094 -16.1356 -16.1097 -14.8264 -4.8075 -3.4229 -2.5423 -1.4203
|
|
|
|
k = 0.1893 0.3074 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-27.2967 -17.4407 -16.2240 -15.1515 -3.6808 -3.1698 -2.2801 -1.4359
|
|
|
|
k = 0.1922 0.4116 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.1764 -19.1765 -17.2897 -13.8663 -5.1606 -2.1170 -0.6907 0.0517
|
|
|
|
k = 0.1952 0.5157 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.7780 -21.1186 -17.8621 -12.3987 -7.1243 -0.1529 0.5799 1.3353
|
|
|
|
k = 0.1981 0.6199 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.4585 -22.6415 -18.0463 -11.4749 -8.2278 0.5093 1.7816 2.2019
|
|
|
|
k = 0.1656-0.5259 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.7789 -21.1170 -17.8632 -12.4000 -7.1226 -0.1545 0.5792 1.3370
|
|
|
|
k = 0.1686-0.4217 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.1771 -19.1741 -17.2926 -13.8675 -5.1591 -2.1182 -0.6922 0.0504
|
|
|
|
k = 0.1715-0.3176 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.2972 -17.4370 -16.2281 -15.1525 -3.6817 -3.1687 -2.2811 -1.4368
|
|
|
|
k = 0.1745-0.2134 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.1097 -16.1333 -16.1099 -14.8290 -4.8081 -3.4236 -2.5430 -1.4201
|
|
|
|
k = 0.1774-0.1092 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-28.6015 -16.7012 -15.0357 -13.9255 -5.4860 -4.1096 -3.2104 -1.3144
|
|
|
|
k = 0.1804-0.0051 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-28.7660 -16.8990 -14.4307 -13.8077 -5.7118 -4.3376 -3.4338 -1.4958
|
|
|
|
k = 0.2750 0.1486 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-27.7831 -17.1338 -15.7269 -14.8257 -4.3602 -2.9706 -2.3833 -1.9951
|
|
|
|
k = 0.2780 0.2528 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-27.1349 -18.2119 -15.7275 -14.9681 -3.6742 -3.4145 -2.0576 -1.2029
|
|
|
|
k = 0.2809 0.3569 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-26.1765 -19.1779 -17.2881 -13.8661 -5.1613 -2.1170 -0.6907 0.0517
|
|
|
|
k = 0.2839 0.4611 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-24.9311 -20.1762 -18.8262 -12.4874 -6.8035 -0.3917 1.0431 1.3885
|
|
|
|
k = 0.2868 0.5653 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.4713 -21.6387 -19.5309 -11.0621 -8.3586 1.0614 2.0198 2.7751
|
|
|
|
k = 0.2898 0.6694 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.4727 -21.6364 -19.5319 -11.0639 -8.3569 1.0605 2.0172 2.7752
|
|
|
|
k = 0.2573-0.4763 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.9323 -20.1725 -18.8291 -12.4896 -6.8015 -0.3936 1.0411 1.3866
|
|
|
|
k = 0.2603-0.3722 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.1773 -19.1758 -17.2899 -13.8678 -5.1601 -2.1185 -0.6924 0.0501
|
|
|
|
k = 0.2632-0.2680 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.1355 -18.2107 -15.7282 -14.9693 -3.6744 -3.4151 -2.0588 -1.2022
|
|
|
|
k = 0.2662-0.1639 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-27.7834 -17.1332 -15.7276 -14.8251 -4.3608 -2.9713 -2.3845 -1.9950
|
|
|
|
k = 0.2691-0.0597 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-28.1098 -16.1347 -16.1101 -14.8273 -4.8081 -3.4236 -2.5430 -1.4210
|
|
|
|
k = 0.2721 0.0445 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-28.1097 -16.1347 -16.1098 -14.8275 -4.8079 -3.4234 -2.5426 -1.4206
|
|
|
|
k = 0.3667 0.1982 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-26.6523 -19.3457 -15.5758 -14.4258 -4.6938 -2.7759 -1.7466 -1.3242
|
|
|
|
k = 0.3696 0.3023 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-25.8588 -20.3502 -16.3724 -13.5507 -5.9071 -1.6732 -1.1269 -0.2116
|
|
|
|
k = 0.3726 0.4065 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-24.7780 -21.1200 -17.8602 -12.3979 -7.1260 -0.1530 0.5812 1.3354
|
|
|
|
k = 0.3756 0.5106 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-23.4711 -21.6402 -19.5295 -11.0611 -8.3602 1.0618 2.0197 2.7778
|
|
|
|
k = 0.3785 0.6148 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-22.2184 -22.2140 -20.5289 -9.6777 -9.6741 0.7893 3.4380 3.4449
|
|
|
|
k = 0.3815 0.7190 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.4732 -21.6371 -19.5305 -11.0644 -8.3569 1.0611 2.0172 2.7821
|
|
|
|
k = 0.3490-0.4268 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7793 -21.1186 -17.8605 -12.4009 -7.1239 -0.1552 0.5868 1.3345
|
|
|
|
k = 0.3519-0.3226 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.8597 -20.3497 -16.3724 -13.5531 -5.9063 -1.6746 -1.1210 -0.2119
|
|
|
|
k = 0.3549-0.2185 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-26.6529 -19.3457 -15.5751 -14.4273 -4.6940 -2.7767 -1.7413 -1.3241
|
|
|
|
k = 0.3578-0.1143 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-27.1356 -18.2112 -15.7276 -14.9691 -3.6750 -3.4152 -2.0586 -1.2021
|
|
|
|
k = 0.3608-0.0102 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-27.2974 -17.4398 -16.2249 -15.1523 -3.6818 -3.1701 -2.2811 -1.4368
|
|
|
|
k = 0.3637 0.0940 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-27.1352 -18.2110 -15.7287 -14.9685 -3.6742 -3.4150 -2.0580 -1.2034
|
|
|
|
k = 0.4584 0.2477 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-25.2339 -21.4677 -16.0593 -12.9602 -6.8912 -1.9445 -0.7520 0.6898
|
|
|
|
k = 0.4613 0.3519 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-24.3376 -22.3339 -16.7065 -12.1972 -7.7336 -1.2848 0.5462 2.0201
|
|
|
|
k = 0.4643 0.4560 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-23.4574 -22.6441 -18.0443 -11.4729 -8.2311 0.5110 1.7816 2.2027
|
|
|
|
k = 0.4672 0.5602 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-23.4726 -21.6383 -19.5299 -11.0622 -8.3595 1.0612 2.0175 2.7770
|
|
|
|
k = 0.4702 0.6643 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-23.4733 -21.6375 -19.5299 -11.0636 -8.3580 1.0615 2.0175 2.7820
|
|
|
|
k = 0.4731 0.7685 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.4610 -22.6405 -18.0437 -11.4766 -8.2285 0.5175 1.7819 2.1986
|
|
|
|
k = 0.4406-0.3773 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.3393 -22.3324 -16.7055 -12.2008 -7.7315 -1.2776 0.5439 2.0175
|
|
|
|
k = 0.4436-0.2731 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-25.2349 -21.4674 -16.0581 -12.9630 -6.8906 -1.9373 -0.7537 0.6879
|
|
|
|
k = 0.4466-0.1689 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-25.8598 -20.3498 -16.3722 -13.5529 -5.9069 -1.6746 -1.1204 -0.2122
|
|
|
|
k = 0.4495-0.0648 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-26.1774 -19.1767 -17.2887 -13.8674 -5.1614 -2.1185 -0.6924 0.0503
|
|
|
|
k = 0.4525 0.0394 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-26.1773 -19.1764 -17.2897 -13.8670 -5.1611 -2.1182 -0.6921 0.0505
|
|
|
|
k = 0.4554 0.1435 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-25.8593 -20.3496 -16.3733 -13.5512 -5.9066 -1.6738 -1.1265 -0.2108
|
|
|
|
k =-0.5500-0.2972 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-23.8736 -23.0707 -16.2252 -12.0823 -8.0298 -2.0139 1.6303 1.6520
|
|
|
|
k =-0.5471-0.1931 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-24.3382 -22.3334 -16.7067 -12.1976 -7.7334 -1.2847 0.5454 2.0192
|
|
|
|
k =-0.5441-0.0889 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-24.7791 -21.1186 -17.8610 -12.3988 -7.1253 -0.1546 0.5815 1.3345
|
|
|
|
k =-0.5412 0.0152 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-24.9325 -20.1745 -18.8267 -12.4888 -6.8033 -0.3936 1.0413 1.3870
|
|
|
|
k =-0.5382 0.1194 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-24.7795 -21.1188 -17.8602 -12.4005 -7.1248 -0.1551 0.5877 1.3333
|
|
|
|
k =-0.5353 0.2236 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-24.3394 -22.3324 -16.7055 -12.2007 -7.7317 -1.2774 0.5441 2.0180
|
|
|
|
k =-0.5678-0.9222 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.8770 -23.0672 -16.2234 -12.0864 -8.0277 -2.0061 1.6261 1.6521
|
|
|
|
the Fermi energy is -9.8729 ev
|
|
|
|
! total energy = -22.84265858 Ry
|
|
Harris-Foulkes estimate = -22.84265858 Ry
|
|
estimated scf accuracy < 2.8E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1266.96157694 Ry
|
|
hartree contribution = 632.47740930 Ry
|
|
xc contribution = -6.94985072 Ry
|
|
ewald contribution = 618.59145689 Ry
|
|
smearing contrib. (-TS) = -0.00009712 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00009027 0.00049831 0.00000000
|
|
atom 2 type 1 force = 0.00009027 -0.00049831 0.00000000
|
|
|
|
Total force = 0.000716 Total SCF correction = 0.000001
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -0.02
|
|
-0.00000023 0.00000060 0.00000000 -0.03 0.09 0.00
|
|
0.00000060 -0.00000009 0.00000000 0.09 -0.01 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
bfgs converged in 9 scf cycles and 8 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final enthalpy = -22.8426585847 Ry
|
|
Begin final coordinates
|
|
new unit-cell volume = 558.28428 a.u.^3 ( 82.72919 Ang^3 )
|
|
density = 0.48216 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.442616005 -0.069259057 0.000000000
|
|
-1.161723477 2.149758504 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.040122633 -0.020277962 0.000000000
|
|
C -0.000314027 1.389964372 0.000000000
|
|
End final coordinates
|
|
|
|
|
|
|
|
A final scf calculation at the relaxed structure.
|
|
The G-vectors are recalculated for the final unit cell
|
|
Results may differ from those at the preceding step.
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 52 52 21 4076 4076 951
|
|
Max 54 54 22 4092 4092 964
|
|
Sum 211 211 85 16333 16333 3827
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 5.0000 a.u.
|
|
unit-cell volume = 558.2843 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 7.98
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 36.0000 Ry
|
|
charge density cutoff = 144.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
Effective Screening Medium Method
|
|
=================================
|
|
Boundary Conditions: Vacuum-Slab-Metal
|
|
grid points for fit at edges = 4
|
|
|
|
|
|
celldm(1)= 4.999998 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 0.923175 -0.026176 0.000000 )
|
|
a(2) = ( -0.439068 0.812491 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 6.047126 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.100074 0.594477 -0.000000 )
|
|
b(2) = ( 0.035441 1.249935 -0.000000 )
|
|
b(3) = ( -0.000000 -0.000000 0.165368 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/C.pz-van_ak.UPF
|
|
MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 721 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01070 C ( 1.00)
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( -0.0151642 -0.0076640 0.0000000 )
|
|
2 C tau( 2) = ( -0.0001187 0.5253306 0.0000000 )
|
|
|
|
number of k points= 74 Methfessel-Paxton smearing, width (Ry)= 0.0300
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
|
|
k( 2) = ( 0.0029534 0.1041612 0.0000000), wk = 0.0277778
|
|
k( 3) = ( 0.0059069 0.2083225 0.0000000), wk = 0.0277778
|
|
k( 4) = ( 0.0088603 0.3124837 0.0000000), wk = 0.0277778
|
|
k( 5) = ( 0.0118137 0.4166449 0.0000000), wk = 0.0277778
|
|
k( 6) = ( 0.0147672 0.5208062 0.0000000), wk = 0.0277778
|
|
k( 7) = ( -0.0177206 -0.6249674 0.0000000), wk = 0.0138889
|
|
k( 8) = ( 0.0916728 0.0495397 0.0000000), wk = 0.0277778
|
|
k( 9) = ( 0.0946263 0.1537010 0.0000000), wk = 0.0277778
|
|
k( 10) = ( 0.0975797 0.2578622 0.0000000), wk = 0.0277778
|
|
k( 11) = ( 0.1005331 0.3620234 0.0000000), wk = 0.0277778
|
|
k( 12) = ( 0.1034866 0.4661847 0.0000000), wk = 0.0277778
|
|
k( 13) = ( 0.1064400 0.5703459 0.0000000), wk = 0.0277778
|
|
k( 14) = ( 0.0739522 -0.5754277 0.0000000), wk = 0.0277778
|
|
k( 15) = ( 0.0769056 -0.4712664 0.0000000), wk = 0.0277778
|
|
k( 16) = ( 0.0798591 -0.3671052 0.0000000), wk = 0.0277778
|
|
k( 17) = ( 0.0828125 -0.2629440 0.0000000), wk = 0.0277778
|
|
k( 18) = ( 0.0857659 -0.1587827 0.0000000), wk = 0.0277778
|
|
k( 19) = ( 0.0887194 -0.0546215 0.0000000), wk = 0.0277778
|
|
k( 20) = ( 0.1833456 0.0990795 0.0000000), wk = 0.0277778
|
|
k( 21) = ( 0.1862991 0.2032407 0.0000000), wk = 0.0277778
|
|
k( 22) = ( 0.1892525 0.3074019 0.0000000), wk = 0.0277778
|
|
k( 23) = ( 0.1922059 0.4115632 0.0000000), wk = 0.0277778
|
|
k( 24) = ( 0.1951594 0.5157244 0.0000000), wk = 0.0277778
|
|
k( 25) = ( 0.1981128 0.6198856 0.0000000), wk = 0.0277778
|
|
k( 26) = ( 0.1656250 -0.5258879 0.0000000), wk = 0.0277778
|
|
k( 27) = ( 0.1685785 -0.4217267 0.0000000), wk = 0.0277778
|
|
k( 28) = ( 0.1715319 -0.3175655 0.0000000), wk = 0.0277778
|
|
k( 29) = ( 0.1744853 -0.2134042 0.0000000), wk = 0.0277778
|
|
k( 30) = ( 0.1774388 -0.1092430 0.0000000), wk = 0.0277778
|
|
k( 31) = ( 0.1803922 -0.0050818 0.0000000), wk = 0.0277778
|
|
k( 32) = ( 0.2750185 0.1486192 0.0000000), wk = 0.0277778
|
|
k( 33) = ( 0.2779719 0.2527804 0.0000000), wk = 0.0277778
|
|
k( 34) = ( 0.2809253 0.3569417 0.0000000), wk = 0.0277778
|
|
k( 35) = ( 0.2838788 0.4611029 0.0000000), wk = 0.0277778
|
|
k( 36) = ( 0.2868322 0.5652641 0.0000000), wk = 0.0277778
|
|
k( 37) = ( 0.2897856 0.6694254 0.0000000), wk = 0.0277778
|
|
k( 38) = ( 0.2572978 -0.4763482 0.0000000), wk = 0.0277778
|
|
k( 39) = ( 0.2602513 -0.3721870 0.0000000), wk = 0.0277778
|
|
k( 40) = ( 0.2632047 -0.2680257 0.0000000), wk = 0.0277778
|
|
k( 41) = ( 0.2661581 -0.1638645 0.0000000), wk = 0.0277778
|
|
k( 42) = ( 0.2691116 -0.0597033 0.0000000), wk = 0.0277778
|
|
k( 43) = ( 0.2720650 0.0444580 0.0000000), wk = 0.0277778
|
|
k( 44) = ( 0.3666913 0.1981589 0.0000000), wk = 0.0277778
|
|
k( 45) = ( 0.3696447 0.3023202 0.0000000), wk = 0.0277778
|
|
k( 46) = ( 0.3725981 0.4064814 0.0000000), wk = 0.0277778
|
|
k( 47) = ( 0.3755516 0.5106426 0.0000000), wk = 0.0277778
|
|
k( 48) = ( 0.3785050 0.6148039 0.0000000), wk = 0.0277778
|
|
k( 49) = ( 0.3814584 0.7189651 0.0000000), wk = 0.0277778
|
|
k( 50) = ( 0.3489707 -0.4268084 0.0000000), wk = 0.0277778
|
|
k( 51) = ( 0.3519241 -0.3226472 0.0000000), wk = 0.0277778
|
|
k( 52) = ( 0.3548775 -0.2184860 0.0000000), wk = 0.0277778
|
|
k( 53) = ( 0.3578310 -0.1143248 0.0000000), wk = 0.0277778
|
|
k( 54) = ( 0.3607844 -0.0101635 0.0000000), wk = 0.0277778
|
|
k( 55) = ( 0.3637378 0.0939977 0.0000000), wk = 0.0277778
|
|
k( 56) = ( 0.4583641 0.2476987 0.0000000), wk = 0.0277778
|
|
k( 57) = ( 0.4613175 0.3518599 0.0000000), wk = 0.0277778
|
|
k( 58) = ( 0.4642710 0.4560211 0.0000000), wk = 0.0277778
|
|
k( 59) = ( 0.4672244 0.5601824 0.0000000), wk = 0.0277778
|
|
k( 60) = ( 0.4701778 0.6643436 0.0000000), wk = 0.0277778
|
|
k( 61) = ( 0.4731313 0.7685048 0.0000000), wk = 0.0277778
|
|
k( 62) = ( 0.4406435 -0.3772687 0.0000000), wk = 0.0277778
|
|
k( 63) = ( 0.4435969 -0.2731075 0.0000000), wk = 0.0277778
|
|
k( 64) = ( 0.4465503 -0.1689463 0.0000000), wk = 0.0277778
|
|
k( 65) = ( 0.4495038 -0.0647850 0.0000000), wk = 0.0277778
|
|
k( 66) = ( 0.4524572 0.0393762 0.0000000), wk = 0.0277778
|
|
k( 67) = ( 0.4554107 0.1435374 0.0000000), wk = 0.0277778
|
|
k( 68) = ( -0.5500369 -0.2972384 0.0000000), wk = 0.0138889
|
|
k( 69) = ( -0.5470835 -0.1930772 0.0000000), wk = 0.0277778
|
|
k( 70) = ( -0.5441300 -0.0889159 0.0000000), wk = 0.0277778
|
|
k( 71) = ( -0.5411766 0.0152453 0.0000000), wk = 0.0277778
|
|
k( 72) = ( -0.5382232 0.1194065 0.0000000), wk = 0.0277778
|
|
k( 73) = ( -0.5352697 0.2235677 0.0000000), wk = 0.0277778
|
|
k( 74) = ( -0.5677575 -0.9222058 0.0000000), wk = 0.0138889
|
|
|
|
Dense grid: 16333 G-vectors FFT dimensions: ( 18, 18, 120)
|
|
|
|
Estimated max dynamical RAM per process > 7.61MB
|
|
|
|
Estimated total allocated dynamical RAM > 30.46MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
Check: negative starting charge= -0.000136
|
|
|
|
starting charge 7.99993, renormalised to 7.98000
|
|
|
|
negative rho (up, down): 1.356E-04 0.000E+00
|
|
Starting wfc are 8 randomized atomic wfcs
|
|
|
|
Writing output data file graphene_bc3_vc-relax_p002.save
|
|
|
|
total cpu time spent up to now is 449.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 5 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 5.334E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 462.6 secs
|
|
|
|
total energy = -22.80032233 Ry
|
|
Harris-Foulkes estimate = -22.95416430 Ry
|
|
estimated scf accuracy < 0.23719968 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.97E-03, avg # of iterations = 2.9
|
|
|
|
negative rho (up, down): 6.376E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 464.4 secs
|
|
|
|
total energy = -22.81920330 Ry
|
|
Harris-Foulkes estimate = -22.82159290 Ry
|
|
estimated scf accuracy < 0.00466680 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 5.85E-05, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 6.146E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 472.2 secs
|
|
|
|
total energy = -22.84164646 Ry
|
|
Harris-Foulkes estimate = -22.84519923 Ry
|
|
estimated scf accuracy < 0.00934239 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 5.85E-05, avg # of iterations = 17.3
|
|
|
|
negative rho (up, down): 6.799E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 476.7 secs
|
|
|
|
total energy = -22.83959304 Ry
|
|
Harris-Foulkes estimate = -22.84189605 Ry
|
|
estimated scf accuracy < 0.00334871 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 4.20E-05, avg # of iterations = 8.6
|
|
|
|
negative rho (up, down): 6.674E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 479.9 secs
|
|
|
|
total energy = -22.84064511 Ry
|
|
Harris-Foulkes estimate = -22.84108698 Ry
|
|
estimated scf accuracy < 0.00074551 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 9.34E-06, avg # of iterations = 13.9
|
|
|
|
negative rho (up, down): 6.575E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 483.5 secs
|
|
|
|
total energy = -22.84072876 Ry
|
|
Harris-Foulkes estimate = -22.84076872 Ry
|
|
estimated scf accuracy < 0.00006020 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 7.54E-07, avg # of iterations = 15.0
|
|
|
|
negative rho (up, down): 6.515E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 488.1 secs
|
|
|
|
total energy = -22.84077989 Ry
|
|
Harris-Foulkes estimate = -22.84077883 Ry
|
|
estimated scf accuracy < 0.00000112 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.41E-08, avg # of iterations = 9.5
|
|
|
|
negative rho (up, down): 6.542E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 491.7 secs
|
|
|
|
total energy = -22.84077977 Ry
|
|
Harris-Foulkes estimate = -22.84078363 Ry
|
|
estimated scf accuracy < 0.00000656 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.41E-08, avg # of iterations = 6.8
|
|
|
|
negative rho (up, down): 6.536E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 494.4 secs
|
|
|
|
total energy = -22.84078090 Ry
|
|
Harris-Foulkes estimate = -22.84078091 Ry
|
|
estimated scf accuracy < 9.2E-09 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.15E-10, avg # of iterations = 8.8
|
|
|
|
negative rho (up, down): 6.531E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 498.2 secs
|
|
|
|
total energy = -22.84078139 Ry
|
|
Harris-Foulkes estimate = -22.84078096 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.15E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.530E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 499.8 secs
|
|
|
|
total energy = -22.84078139 Ry
|
|
Harris-Foulkes estimate = -22.84078140 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 12 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.15E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.528E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 501.5 secs
|
|
|
|
total energy = -22.84078095 Ry
|
|
Harris-Foulkes estimate = -22.84078139 Ry
|
|
estimated scf accuracy < 4.8E-09 Ry
|
|
|
|
iteration # 13 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.99E-11, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 6.528E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 503.4 secs
|
|
|
|
total energy = -22.84078095 Ry
|
|
Harris-Foulkes estimate = -22.84078095 Ry
|
|
estimated scf accuracy < 6.9E-10 Ry
|
|
|
|
iteration # 14 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.68E-12, avg # of iterations = 3.6
|
|
|
|
negative rho (up, down): 6.528E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 505.6 secs
|
|
|
|
total energy = -22.84078095 Ry
|
|
Harris-Foulkes estimate = -22.84078095 Ry
|
|
estimated scf accuracy < 7.6E-10 Ry
|
|
|
|
iteration # 15 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.68E-12, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.528E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 507.1 secs
|
|
|
|
total energy = -22.84078095 Ry
|
|
Harris-Foulkes estimate = -22.84078095 Ry
|
|
estimated scf accuracy < 7.4E-10 Ry
|
|
|
|
iteration # 16 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.68E-12, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.529E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 508.8 secs
|
|
|
|
total energy = -22.84078095 Ry
|
|
Harris-Foulkes estimate = -22.84078095 Ry
|
|
estimated scf accuracy < 7.9E-10 Ry
|
|
|
|
iteration # 17 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.68E-12, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.529E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 510.3 secs
|
|
|
|
total energy = -22.84078095 Ry
|
|
Harris-Foulkes estimate = -22.84078095 Ry
|
|
estimated scf accuracy < 6.2E-10 Ry
|
|
|
|
iteration # 18 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.72E-12, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.529E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 512.0 secs
|
|
|
|
total energy = -22.84078139 Ry
|
|
Harris-Foulkes estimate = -22.84078095 Ry
|
|
estimated scf accuracy < 5.3E-10 Ry
|
|
|
|
iteration # 19 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.62E-12, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 6.529E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 513.7 secs
|
|
|
|
total energy = -22.84078139 Ry
|
|
Harris-Foulkes estimate = -22.84078139 Ry
|
|
estimated scf accuracy < 1.2E-10 Ry
|
|
|
|
iteration # 20 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-12, avg # of iterations = 2.2
|
|
|
|
negative rho (up, down): 6.529E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 515.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2067 PWs) bands (ev):
|
|
|
|
-29.2637 -17.4986 -12.7652 -12.7595 -6.4166 -5.0846 -4.1423 -2.2373
|
|
|
|
k = 0.0030 0.1042 0.0000 ( 2077 PWs) bands (ev):
|
|
|
|
-29.0982 -17.2980 -13.4028 -13.1127 -6.1899 -4.8563 -3.9166 -2.0117
|
|
|
|
k = 0.0059 0.2083 0.0000 ( 2069 PWs) bands (ev):
|
|
|
|
-28.6036 -16.7013 -15.0305 -13.9254 -5.5104 -4.1712 -3.2430 -1.3628
|
|
|
|
k = 0.0089 0.3125 0.0000 ( 2048 PWs) bands (ev):
|
|
|
|
-27.7852 -17.1286 -15.7273 -14.8255 -4.3833 -3.0321 -2.3905 -2.0189
|
|
|
|
k = 0.0118 0.4166 0.0000 ( 2028 PWs) bands (ev):
|
|
|
|
-26.6541 -19.3422 -15.5747 -14.4264 -4.6916 -2.7968 -1.7536 -1.3810
|
|
|
|
k = 0.0148 0.5208 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-25.2352 -21.4654 -16.0578 -12.9615 -6.8883 -1.9443 -0.7711 0.6270
|
|
|
|
k =-0.0177-0.6250 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-23.8760 -23.0677 -16.2237 -12.0845 -8.0261 -2.0138 1.6151 1.6378
|
|
|
|
k = 0.0917 0.0495 0.0000 ( 2077 PWs) bands (ev):
|
|
|
|
-29.0983 -17.2980 -13.4071 -13.1083 -6.1899 -4.8563 -3.9167 -2.0121
|
|
|
|
k = 0.0946 0.1537 0.0000 ( 2067 PWs) bands (ev):
|
|
|
|
-28.7681 -16.8991 -14.4264 -13.8057 -5.7365 -4.3991 -3.4664 -1.5629
|
|
|
|
k = 0.0976 0.2579 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-28.1116 -16.1310 -16.1094 -14.8259 -4.8313 -3.4848 -2.5740 -1.4187
|
|
|
|
k = 0.1005 0.3620 0.0000 ( 2036 PWs) bands (ev):
|
|
|
|
-27.1369 -18.2078 -15.7269 -14.9685 -3.6764 -3.4328 -2.1193 -1.2301
|
|
|
|
k = 0.1035 0.4662 0.0000 ( 2018 PWs) bands (ev):
|
|
|
|
-25.8603 -20.3475 -16.3714 -13.5515 -5.9049 -1.6917 -1.1292 -0.2723
|
|
|
|
k = 0.1064 0.5703 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-24.3389 -22.3319 -16.7050 -12.1990 -7.7303 -1.2844 0.5304 1.9654
|
|
|
|
k = 0.0740-0.5754 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-24.3395 -22.3312 -16.7052 -12.1994 -7.7298 -1.2843 0.5296 1.9640
|
|
|
|
k = 0.0769-0.4713 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-25.8608 -20.3465 -16.3722 -13.5521 -5.9041 -1.6925 -1.1290 -0.2724
|
|
|
|
k = 0.0799-0.3671 0.0000 ( 2038 PWs) bands (ev):
|
|
|
|
-27.1372 -18.2064 -15.7283 -14.9691 -3.6757 -3.4332 -2.1199 -1.2316
|
|
|
|
k = 0.0828-0.2629 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-28.1119 -16.1295 -16.1095 -14.8279 -4.8317 -3.4851 -2.5751 -1.4185
|
|
|
|
k = 0.0858-0.1588 0.0000 ( 2067 PWs) bands (ev):
|
|
|
|
-28.7683 -16.8993 -14.4246 -13.8078 -5.7368 -4.3993 -3.4664 -1.5626
|
|
|
|
k = 0.0887-0.0546 0.0000 ( 2079 PWs) bands (ev):
|
|
|
|
-29.0983 -17.2981 -13.4063 -13.1092 -6.1900 -4.8564 -3.9167 -2.0116
|
|
|
|
k = 0.1833 0.0991 0.0000 ( 2069 PWs) bands (ev):
|
|
|
|
-28.6036 -16.7013 -15.0337 -13.9218 -5.5104 -4.1712 -3.2426 -1.3609
|
|
|
|
k = 0.1863 0.2032 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-28.1116 -16.1326 -16.1096 -14.8237 -4.8314 -3.4850 -2.5746 -1.4197
|
|
|
|
k = 0.1893 0.3074 0.0000 ( 2055 PWs) bands (ev):
|
|
|
|
-27.2989 -17.4378 -16.2216 -15.1519 -3.7033 -3.1690 -2.3417 -1.4677
|
|
|
|
k = 0.1922 0.4116 0.0000 ( 2040 PWs) bands (ev):
|
|
|
|
-26.1782 -19.1750 -17.2873 -13.8665 -5.1602 -2.1373 -0.7511 0.0218
|
|
|
|
k = 0.1952 0.5157 0.0000 ( 2018 PWs) bands (ev):
|
|
|
|
-24.7793 -21.1180 -17.8595 -12.3989 -7.1238 -0.1693 0.5810 1.2905
|
|
|
|
k = 0.1981 0.6199 0.0000 ( 2012 PWs) bands (ev):
|
|
|
|
-23.4598 -22.6408 -18.0436 -11.4749 -8.2276 0.5119 1.7756 2.1910
|
|
|
|
k = 0.1656-0.5259 0.0000 ( 2018 PWs) bands (ev):
|
|
|
|
-24.7804 -21.1161 -17.8605 -12.4002 -7.1223 -0.1710 0.5810 1.2854
|
|
|
|
k = 0.1686-0.4217 0.0000 ( 2040 PWs) bands (ev):
|
|
|
|
-26.1790 -19.1724 -17.2895 -13.8677 -5.1587 -2.1386 -0.7524 0.0203
|
|
|
|
k = 0.1715-0.3176 0.0000 ( 2056 PWs) bands (ev):
|
|
|
|
-27.2995 -17.4353 -16.2240 -15.1529 -3.7042 -3.1681 -2.3429 -1.4676
|
|
|
|
k = 0.1745-0.2134 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-28.1120 -16.1320 -16.1101 -14.8246 -4.8318 -3.4855 -2.5751 -1.4189
|
|
|
|
k = 0.1774-0.1092 0.0000 ( 2067 PWs) bands (ev):
|
|
|
|
-28.6038 -16.7016 -15.0340 -13.9215 -5.5107 -4.1715 -3.2431 -1.3600
|
|
|
|
k = 0.1804-0.0051 0.0000 ( 2067 PWs) bands (ev):
|
|
|
|
-28.7683 -16.8993 -14.4285 -13.8036 -5.7368 -4.3994 -3.4666 -1.5623
|
|
|
|
k = 0.2750 0.1486 0.0000 ( 2048 PWs) bands (ev):
|
|
|
|
-27.7853 -17.1310 -15.7271 -14.8225 -4.3833 -3.0318 -2.3906 -2.0201
|
|
|
|
k = 0.2780 0.2528 0.0000 ( 2036 PWs) bands (ev):
|
|
|
|
-27.1370 -18.2096 -15.7245 -14.9683 -3.6770 -3.4332 -2.1193 -1.2302
|
|
|
|
k = 0.2809 0.3569 0.0000 ( 2040 PWs) bands (ev):
|
|
|
|
-26.1783 -19.1763 -17.2858 -13.8663 -5.1609 -2.1374 -0.7511 0.0213
|
|
|
|
k = 0.2839 0.4611 0.0000 ( 2034 PWs) bands (ev):
|
|
|
|
-24.9326 -20.1753 -18.8243 -12.4876 -6.8032 -0.4081 1.0089 1.3436
|
|
|
|
k = 0.2868 0.5653 0.0000 ( 2026 PWs) bands (ev):
|
|
|
|
-23.4722 -21.6386 -19.5292 -11.0622 -8.3585 1.0589 2.0118 2.7781
|
|
|
|
k = 0.2898 0.6694 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-23.4740 -21.6360 -19.5300 -11.0639 -8.3568 1.0580 2.0090 2.7774
|
|
|
|
k = 0.2573-0.4763 0.0000 ( 2034 PWs) bands (ev):
|
|
|
|
-24.9340 -20.1722 -18.8262 -12.4897 -6.8012 -0.4103 1.0059 1.3412
|
|
|
|
k = 0.2603-0.3722 0.0000 ( 2040 PWs) bands (ev):
|
|
|
|
-26.1793 -19.1752 -17.2861 -13.8681 -5.1596 -2.1389 -0.7527 0.0197
|
|
|
|
k = 0.2632-0.2680 0.0000 ( 2036 PWs) bands (ev):
|
|
|
|
-27.1377 -18.2098 -15.7238 -14.9696 -3.6774 -3.4338 -2.1204 -1.2296
|
|
|
|
k = 0.2662-0.1639 0.0000 ( 2044 PWs) bands (ev):
|
|
|
|
-27.7857 -17.1319 -15.7279 -14.8212 -4.3840 -3.0327 -2.3924 -2.0194
|
|
|
|
k = 0.2691-0.0597 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-28.1121 -16.1333 -16.1102 -14.8229 -4.8320 -3.4854 -2.5746 -1.4185
|
|
|
|
k = 0.2721 0.0445 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-28.1120 -16.1324 -16.1099 -14.8241 -4.8318 -3.4850 -2.5747 -1.4201
|
|
|
|
k = 0.3667 0.1982 0.0000 ( 2028 PWs) bands (ev):
|
|
|
|
-26.6542 -19.3439 -15.5721 -14.4259 -4.6934 -2.7968 -1.7521 -1.3803
|
|
|
|
k = 0.3696 0.3023 0.0000 ( 2018 PWs) bands (ev):
|
|
|
|
-25.8605 -20.3491 -16.3691 -13.5509 -5.9067 -1.6918 -1.1279 -0.2727
|
|
|
|
k = 0.3726 0.4065 0.0000 ( 2018 PWs) bands (ev):
|
|
|
|
-24.7794 -21.1194 -17.8577 -12.3981 -7.1255 -0.1695 0.5823 1.2853
|
|
|
|
k = 0.3756 0.5106 0.0000 ( 2026 PWs) bands (ev):
|
|
|
|
-23.4720 -21.6401 -19.5278 -11.0612 -8.3600 1.0596 2.0123 2.7803
|
|
|
|
k = 0.3785 0.6148 0.0000 ( 2028 PWs) bands (ev):
|
|
|
|
-22.2191 -22.2150 -20.5265 -9.6777 -9.6741 0.7895 3.4384 3.4432
|
|
|
|
k = 0.3815 0.7190 0.0000 ( 2026 PWs) bands (ev):
|
|
|
|
-23.4747 -21.6378 -19.5274 -11.0646 -8.3570 1.0583 2.0089 2.7869
|
|
|
|
k = 0.3490-0.4268 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-24.7812 -21.1188 -17.8565 -12.4010 -7.1236 -0.1718 0.5896 1.2892
|
|
|
|
k = 0.3519-0.3226 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-25.8617 -20.3495 -16.3675 -13.5531 -5.9060 -1.6934 -1.1212 -0.2741
|
|
|
|
k = 0.3549-0.2185 0.0000 ( 2028 PWs) bands (ev):
|
|
|
|
-26.6551 -19.3450 -15.5701 -14.4274 -4.6937 -2.7979 -1.7469 -1.3801
|
|
|
|
k = 0.3578-0.1143 0.0000 ( 2036 PWs) bands (ev):
|
|
|
|
-27.1378 -18.2102 -15.7233 -14.9694 -3.6780 -3.4339 -2.1204 -1.2292
|
|
|
|
k = 0.3608-0.0102 0.0000 ( 2056 PWs) bands (ev):
|
|
|
|
-27.2996 -17.4381 -16.2209 -15.1527 -3.7042 -3.1695 -2.3427 -1.4682
|
|
|
|
k = 0.3637 0.0940 0.0000 ( 2038 PWs) bands (ev):
|
|
|
|
-27.1374 -18.2087 -15.7253 -14.9687 -3.6770 -3.4337 -2.1199 -1.2346
|
|
|
|
k = 0.4584 0.2477 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-25.2354 -21.4669 -16.0554 -12.9604 -6.8909 -1.9429 -0.7709 0.6275
|
|
|
|
k = 0.4613 0.3519 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-24.3388 -22.3335 -16.7028 -12.1974 -7.7333 -1.2831 0.5298 1.9651
|
|
|
|
k = 0.4643 0.4560 0.0000 ( 2012 PWs) bands (ev):
|
|
|
|
-23.4588 -22.6434 -18.0417 -11.4729 -8.2309 0.5135 1.7756 2.1916
|
|
|
|
k = 0.4672 0.5602 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-23.4739 -21.6380 -19.5280 -11.0622 -8.3594 1.0590 2.0090 2.7789
|
|
|
|
k = 0.4702 0.6643 0.0000 ( 2026 PWs) bands (ev):
|
|
|
|
-23.4748 -21.6382 -19.5268 -11.0639 -8.3581 1.0597 2.0094 2.7867
|
|
|
|
k = 0.4731 0.7685 0.0000 ( 2012 PWs) bands (ev):
|
|
|
|
-23.4626 -22.6413 -18.0398 -11.4765 -8.2284 0.5214 1.7754 2.1883
|
|
|
|
k = 0.4406-0.3773 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-24.3412 -22.3332 -16.7006 -12.2009 -7.7315 -1.2756 0.5277 1.9667
|
|
|
|
k = 0.4436-0.2731 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-25.2368 -21.4676 -16.0530 -12.9630 -6.8902 -1.9359 -0.7729 0.6249
|
|
|
|
k = 0.4466-0.1689 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-25.8618 -20.3495 -16.3673 -13.5529 -5.9065 -1.6933 -1.1207 -0.2743
|
|
|
|
k = 0.4495-0.0648 0.0000 ( 2040 PWs) bands (ev):
|
|
|
|
-26.1795 -19.1761 -17.2849 -13.8677 -5.1609 -2.1389 -0.7527 0.0197
|
|
|
|
k = 0.4525 0.0394 0.0000 ( 2040 PWs) bands (ev):
|
|
|
|
-26.1792 -19.1747 -17.2866 -13.8672 -5.1606 -2.1386 -0.7524 0.0199
|
|
|
|
k = 0.4554 0.1435 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-25.8610 -20.3482 -16.3698 -13.5513 -5.9064 -1.6925 -1.1271 -0.2734
|
|
|
|
k =-0.5500-0.2972 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-23.8750 -23.0701 -16.2214 -12.0824 -8.0296 -2.0125 1.6156 1.6384
|
|
|
|
k =-0.5471-0.1931 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-24.3394 -22.3328 -16.7030 -12.1977 -7.7330 -1.2828 0.5290 1.9641
|
|
|
|
k =-0.5441-0.0889 0.0000 ( 2018 PWs) bands (ev):
|
|
|
|
-24.7806 -21.1177 -17.8583 -12.3990 -7.1249 -0.1710 0.5833 1.2894
|
|
|
|
k =-0.5412 0.0152 0.0000 ( 2034 PWs) bands (ev):
|
|
|
|
-24.9342 -20.1741 -18.8238 -12.4890 -6.8030 -0.4104 1.0059 1.3417
|
|
|
|
k =-0.5382 0.1194 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-24.7813 -21.1189 -17.8562 -12.4006 -7.1245 -0.1717 0.5904 1.2830
|
|
|
|
k =-0.5353 0.2236 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-24.3412 -22.3331 -16.7005 -12.2008 -7.7317 -1.2754 0.5277 1.9620
|
|
|
|
k =-0.5678-0.9222 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-23.8790 -23.0684 -16.2188 -12.0863 -8.0277 -2.0051 1.6123 1.6386
|
|
|
|
the Fermi energy is -9.8729 ev
|
|
|
|
! total energy = -22.84078139 Ry
|
|
Harris-Foulkes estimate = -22.84078139 Ry
|
|
estimated scf accuracy < 6.0E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -1266.95840385 Ry
|
|
hartree contribution = 632.47560182 Ry
|
|
xc contribution = -6.94933913 Ry
|
|
ewald contribution = 618.59145689 Ry
|
|
smearing contrib. (-TS) = -0.00009712 Ry
|
|
|
|
convergence has been achieved in 20 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00026325 0.00027781 0.00000000
|
|
atom 2 type 1 force = -0.00026325 -0.00027781 0.00000000
|
|
|
|
Total force = 0.000541 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 1.63
|
|
0.00001613 0.00000135 0.00000000 2.37 0.20 0.00
|
|
0.00000135 0.00001703 0.00000000 0.20 2.51 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
Writing output data file graphene_bc3_vc-relax_p002.save
|
|
|
|
init_run : 1.39s CPU 1.62s WALL ( 2 calls)
|
|
electrons : 425.18s CPU 503.51s WALL ( 10 calls)
|
|
update_pot : 1.42s CPU 1.51s WALL ( 8 calls)
|
|
forces : 1.49s CPU 2.29s WALL ( 10 calls)
|
|
stress : 3.87s CPU 6.42s WALL ( 10 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 1.10s CPU 1.32s WALL ( 2 calls)
|
|
potinit : 0.09s CPU 0.09s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 384.03s CPU 452.04s WALL ( 158 calls)
|
|
sum_band : 39.41s CPU 49.26s WALL ( 158 calls)
|
|
v_of_rho : 0.52s CPU 0.82s WALL ( 165 calls)
|
|
newd : 0.88s CPU 1.01s WALL ( 165 calls)
|
|
mix_rho : 0.26s CPU 0.28s WALL ( 158 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 3.66s CPU 6.68s WALL ( 25012 calls)
|
|
cegterg : 378.02s CPU 444.11s WALL ( 11808 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.14s CPU 0.52s WALL ( 11692 calls)
|
|
addusdens : 0.98s CPU 1.14s WALL ( 158 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 309.03s CPU 379.27s WALL ( 91762 calls)
|
|
s_psi : 6.94s CPU 5.27s WALL ( 91762 calls)
|
|
g_psi : 1.33s CPU 1.55s WALL ( 79806 calls)
|
|
cdiaghg : 15.59s CPU 16.27s WALL ( 90684 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 307.72s CPU 377.66s WALL ( 91762 calls)
|
|
h_psi:calbec : 8.86s CPU 9.20s WALL ( 91762 calls)
|
|
vloc_psi : 291.16s CPU 360.99s WALL ( 91762 calls)
|
|
add_vuspsi : 7.46s CPU 7.07s WALL ( 91762 calls)
|
|
|
|
General routines
|
|
calbec : 11.75s CPU 12.08s WALL ( 107154 calls)
|
|
fft : 0.88s CPU 0.96s WALL ( 1057 calls)
|
|
fftw : 305.76s CPU 370.49s WALL ( 897360 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 148 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 87.35s CPU 91.21s WALL ( 898417 calls)
|
|
|
|
PWSCF : 7m14.02s CPU 8m36.36s WALL
|
|
|
|
|
|
This run was terminated on: 23:26: 9 21Aug2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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