mirror of https://gitlab.com/QEF/q-e.git
1138 lines
44 KiB
Plaintext
1138 lines
44 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13719M) starts on 16Aug2017 at 18:59:41
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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), running on 4 processors
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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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Presently symmetry can be used with gate field
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setting verbosity to high
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CAREFULLY CHECK ALL SYMMETRIES
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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 253 124 37 77613 26474 4339
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Max 255 125 38 77637 26515 4364
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Sum 1015 499 151 310487 105989 17427
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bravais-lattice index = 4
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lattice parameter (alat) = 5.9716 a.u.
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unit-cell volume = 2213.0132 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 25.90
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number of Kohn-Sham states= 17
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kinetic-energy cutoff = 50.0000 Ry
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charge density cutoff = 410.0000 Ry
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convergence threshold = 1.0E-09
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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 = LDA ( 1 1 0 0 0 0)
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nstep = 300
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celldm(1)= 5.971600 celldm(2)= 0.000000 celldm(3)= 12.000000
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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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 12.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.083333 )
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PseudoPot. # 1 for Mo read from file:
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/home/paulatto/ESPRESSO/espresso/pseudo/Mo.pz-spn-rrkjus_psl.0.2.UPF
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MD5 check sum: eb5f43d7a06f715026d610376b4afbda
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Pseudo is Ultrasoft + core correction, Zval = 14.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1229 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for S read from file:
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/home/paulatto/ESPRESSO/espresso/pseudo/S.pz-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 1eb24ea67d91081aec053955589b9402
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1151 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Mo 14.00 95.94000 Mo( 1.00)
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S 6.00 32.06600 S( 1.00)
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6 Sym. Ops. (no inversion) found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 2) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 1 )
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cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 3 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 3) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s( 5) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s( 6) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group C_3v (3m)
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there are 3 classes
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the character table:
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E 2C3 3s_v
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A_1 1.00 1.00 1.00
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A_2 1.00 1.00 -1.00
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E 2.00 -1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 2 3
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120 deg rotation - cryst. axis [0,0,1]
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3s_v 4 5 6
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 S tau( 1) = ( 0.5000000 0.2886751 1.8633169 )
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2 Mo tau( 2) = ( 0.0000000 0.5773503 2.3504049 )
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3 S tau( 3) = ( 0.0000000 -0.5773503 2.8382038 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 S tau( 1) = ( 0.6666667 0.3333333 0.1552764 )
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2 Mo tau( 2) = ( 0.3333333 0.6666667 0.1958671 )
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3 S tau( 3) = ( -0.3333333 -0.6666667 0.2365170 )
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number of k points= 30 gaussian smearing, width (Ry)= 0.0020
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125
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k( 2) = ( 0.0000000 0.0721688 0.0000000), wk = 0.0468750
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k( 3) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0468750
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k( 4) = ( 0.0000000 0.2165064 0.0000000), wk = 0.0468750
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k( 5) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0468750
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k( 6) = ( 0.0000000 0.3608439 0.0000000), wk = 0.0468750
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k( 7) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0468750
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k( 8) = ( 0.0000000 0.5051815 0.0000000), wk = 0.0468750
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k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375
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k( 10) = ( 0.0625000 0.1082532 0.0000000), wk = 0.0468750
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k( 11) = ( 0.0625000 0.1804220 0.0000000), wk = 0.0937500
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k( 12) = ( 0.0625000 0.2525907 0.0000000), wk = 0.0937500
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k( 13) = ( 0.0625000 0.3247595 0.0000000), wk = 0.0937500
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k( 14) = ( 0.0625000 0.3969283 0.0000000), wk = 0.0937500
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k( 15) = ( 0.0625000 0.4690971 0.0000000), wk = 0.0937500
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k( 16) = ( 0.0625000 0.5412659 0.0000000), wk = 0.0937500
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k( 17) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0468750
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k( 18) = ( 0.1250000 0.2886751 0.0000000), wk = 0.0937500
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k( 19) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0937500
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k( 20) = ( 0.1250000 0.4330127 0.0000000), wk = 0.0937500
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k( 21) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0937500
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k( 22) = ( 0.1250000 0.5773503 0.0000000), wk = 0.0468750
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k( 23) = ( 0.1875000 0.3247595 0.0000000), wk = 0.0468750
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k( 24) = ( 0.1875000 0.3969283 0.0000000), wk = 0.0937500
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k( 25) = ( 0.1875000 0.4690971 0.0000000), wk = 0.0937500
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k( 26) = ( 0.1875000 0.5412659 0.0000000), wk = 0.0937500
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k( 27) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0468750
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k( 28) = ( 0.2500000 0.5051815 0.0000000), wk = 0.0937500
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k( 29) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0468750
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k( 30) = ( 0.3125000 0.5412659 0.0000000), wk = 0.0468750
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125
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k( 2) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0468750
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k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0468750
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k( 4) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0468750
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k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750
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k( 6) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0468750
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k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0468750
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k( 8) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0468750
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k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375
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k( 10) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0468750
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k( 11) = ( 0.0625000 0.1250000 0.0000000), wk = 0.0937500
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k( 12) = ( 0.0625000 0.1875000 0.0000000), wk = 0.0937500
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k( 13) = ( 0.0625000 0.2500000 0.0000000), wk = 0.0937500
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k( 14) = ( 0.0625000 0.3125000 0.0000000), wk = 0.0937500
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k( 15) = ( 0.0625000 0.3750000 0.0000000), wk = 0.0937500
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k( 16) = ( 0.0625000 0.4375000 0.0000000), wk = 0.0937500
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k( 17) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0468750
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k( 18) = ( 0.1250000 0.1875000 0.0000000), wk = 0.0937500
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k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0937500
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k( 20) = ( 0.1250000 0.3125000 0.0000000), wk = 0.0937500
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k( 21) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0937500
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k( 22) = ( 0.1250000 0.4375000 0.0000000), wk = 0.0468750
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k( 23) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0468750
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k( 24) = ( 0.1875000 0.2500000 0.0000000), wk = 0.0937500
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k( 25) = ( 0.1875000 0.3125000 0.0000000), wk = 0.0937500
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k( 26) = ( 0.1875000 0.3750000 0.0000000), wk = 0.0937500
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k( 27) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0468750
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k( 28) = ( 0.2500000 0.3125000 0.0000000), wk = 0.0937500
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k( 29) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0468750
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k( 30) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0468750
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Dense grid: 310487 G-vectors FFT dimensions: ( 40, 40, 480)
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Smooth grid: 105989 G-vectors FFT dimensions: ( 27, 27, 324)
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Dynamical RAM for wfc: 0.86 MB
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Dynamical RAM for wfc (w. buffer): 26.56 MB
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Dynamical RAM for str. fact: 2.37 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 1.71 MB
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Dynamical RAM for qrad: 3.09 MB
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Dynamical RAM for rho,v,vnew: 7.95 MB
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Dynamical RAM for rhoin: 2.65 MB
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Dynamical RAM for rho*nmix: 18.95 MB
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Dynamical RAM for G-vectors: 4.64 MB
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Dynamical RAM for h,s,v(r/c): 0.21 MB
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Dynamical RAM for <psi|beta>: 0.01 MB
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Dynamical RAM for psi: 3.43 MB
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Dynamical RAM for hpsi: 3.43 MB
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Dynamical RAM for spsi: 3.43 MB
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Dynamical RAM for wfcinit/wfcrot: 2.13 MB
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Dynamical RAM for addusdens: 222.64 MB
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Dynamical RAM for addusforce: 229.17 MB
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Estimated static dynamical RAM per process > 78.80 MB
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Estimated max dynamical RAM per process > 307.97 MB
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Estimated total dynamical RAM > 1.20 GB
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Adding charged plate to compensate the charge of the system - add_gatefield
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see PRB 89, 245406 (2014), works only for 2D systems perpendicular to z
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i.e. 3rd lattice vector is (0,0,c)
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prefactor of the potential in [Ha a.u.]: 0.020345
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position of the gate within cell: 0.01100
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ion-gate + gate-gate contribution to the total energy: 11.415857
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gate-gate contribution: 0.024299
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Allow relaxation in z-direction (i.e. disabled control for total force = 0)
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Adding potential to prevent charge spilling into region of the gate
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Potential is linearly increased and decreased within the first/last eopreg of block_size
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block_size = 0.10000 in units of unit cell length
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block_height = 1.00000 in Ry
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.001659
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starting charge 25.99896, renormalised to 25.90000
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negative rho (up, down): 1.652E-03 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Elec. dipole -3.2578 Ry au, -8.2805 Debye
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Ion. dipole -3.2503 Ry au, -8.2614 Debye
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Dipole 1.3248 Ry au, 3.3674 Debye
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Dipole field 0.0075 Ry au,
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Potential amp. -1.0674 Ry
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Total length 70.9426 bohr
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Starting wfc are 21 randomized atomic wfcs
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total cpu time spent up to now is 3.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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negative rho (up, down): 1.419E-03 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Elec. dipole -3.2424 Ry au, -8.2413 Debye
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Ion. dipole -3.2503 Ry au, -8.2614 Debye
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Dipole -1.3933 Ry au, -3.5414 Debye
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Dipole field -0.0079 Ry au,
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Potential amp. 1.1226 Ry
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Total length 70.9426 bohr
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total cpu time spent up to now is 10.1 secs
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total energy = -180.35021564 Ry
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Harris-Foulkes estimate = -181.15850969 Ry
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estimated scf accuracy < 0.95068425 Ry
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iteration # 2 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.67E-03, avg # of iterations = 5.1
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negative rho (up, down): 1.609E-03 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Elec. dipole -3.2568 Ry au, -8.2779 Debye
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Ion. dipole -3.2503 Ry au, -8.2614 Debye
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Dipole 1.1456 Ry au, 2.9118 Debye
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Dipole field 0.0065 Ry au,
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Potential amp. -0.9230 Ry
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Total length 70.9426 bohr
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total cpu time spent up to now is 19.4 secs
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total energy = -177.05589334 Ry
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Harris-Foulkes estimate = -184.83602299 Ry
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estimated scf accuracy < 52.96038171 Ry
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iteration # 3 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.67E-03, avg # of iterations = 4.7
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negative rho (up, down): 1.593E-03 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Elec. dipole -3.2559 Ry au, -8.2757 Debye
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Ion. dipole -3.2503 Ry au, -8.2614 Debye
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Dipole 0.9893 Ry au, 2.5145 Debye
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Dipole field 0.0056 Ry au,
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Potential amp. -0.7971 Ry
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Total length 70.9426 bohr
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total cpu time spent up to now is 28.7 secs
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total energy = -180.94555842 Ry
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Harris-Foulkes estimate = -181.08909805 Ry
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estimated scf accuracy < 0.67171122 Ry
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iteration # 4 ecut= 50.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.59E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.643E-03 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Elec. dipole -3.2555 Ry au, -8.2747 Debye
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Ion. dipole -3.2503 Ry au, -8.2614 Debye
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Dipole 0.9247 Ry au, 2.3503 Debye
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Dipole field 0.0053 Ry au,
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Potential amp. -0.7450 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 34.3 secs
|
|
|
|
total energy = -181.00685439 Ry
|
|
Harris-Foulkes estimate = -181.05351213 Ry
|
|
estimated scf accuracy < 0.19909785 Ry
|
|
|
|
iteration # 5 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.69E-04, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 1.746E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.2552 Ry au, -8.2738 Debye
|
|
Ion. dipole -3.2503 Ry au, -8.2614 Debye
|
|
Dipole 0.8625 Ry au, 2.1923 Debye
|
|
Dipole field 0.0049 Ry au,
|
|
|
|
Potential amp. -0.6949 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 39.8 secs
|
|
|
|
total energy = -181.02313707 Ry
|
|
Harris-Foulkes estimate = -181.02761805 Ry
|
|
estimated scf accuracy < 0.02297994 Ry
|
|
|
|
iteration # 6 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.87E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.841E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.2551 Ry au, -8.2738 Debye
|
|
Ion. dipole -3.2503 Ry au, -8.2614 Debye
|
|
Dipole 0.8567 Ry au, 2.1776 Debye
|
|
Dipole field 0.0049 Ry au,
|
|
|
|
Potential amp. -0.6902 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 46.0 secs
|
|
|
|
total energy = -181.02509630 Ry
|
|
Harris-Foulkes estimate = -181.02591062 Ry
|
|
estimated scf accuracy < 0.00231326 Ry
|
|
|
|
iteration # 7 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.93E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.866E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.2551 Ry au, -8.2736 Debye
|
|
Ion. dipole -3.2503 Ry au, -8.2614 Debye
|
|
Dipole 0.8472 Ry au, 2.1534 Debye
|
|
Dipole field 0.0048 Ry au,
|
|
|
|
Potential amp. -0.6826 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 53.1 secs
|
|
|
|
total energy = -181.02558567 Ry
|
|
Harris-Foulkes estimate = -181.02576330 Ry
|
|
estimated scf accuracy < 0.00049502 Ry
|
|
|
|
iteration # 8 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-06, avg # of iterations = 2.1
|
|
|
|
negative rho (up, down): 1.879E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.2551 Ry au, -8.2736 Debye
|
|
Ion. dipole -3.2503 Ry au, -8.2614 Debye
|
|
Dipole 0.8429 Ry au, 2.1426 Debye
|
|
Dipole field 0.0048 Ry au,
|
|
|
|
Potential amp. -0.6791 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 58.9 secs
|
|
|
|
total energy = -181.02560080 Ry
|
|
Harris-Foulkes estimate = -181.02566663 Ry
|
|
estimated scf accuracy < 0.00010457 Ry
|
|
|
|
iteration # 9 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.04E-07, avg # of iterations = 2.4
|
|
|
|
negative rho (up, down): 1.879E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.2551 Ry au, -8.2735 Debye
|
|
Ion. dipole -3.2503 Ry au, -8.2614 Debye
|
|
Dipole 0.8421 Ry au, 2.1403 Debye
|
|
Dipole field 0.0048 Ry au,
|
|
|
|
Potential amp. -0.6784 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 64.9 secs
|
|
|
|
total energy = -181.02561878 Ry
|
|
Harris-Foulkes estimate = -181.02562780 Ry
|
|
estimated scf accuracy < 0.00000147 Ry
|
|
|
|
iteration # 10 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.69E-09, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 1.876E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.2551 Ry au, -8.2735 Debye
|
|
Ion. dipole -3.2503 Ry au, -8.2614 Debye
|
|
Dipole 0.8424 Ry au, 2.1411 Debye
|
|
Dipole field 0.0048 Ry au,
|
|
|
|
Potential amp. -0.6787 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 73.5 secs
|
|
|
|
total energy = -181.02562083 Ry
|
|
Harris-Foulkes estimate = -181.02561807 Ry
|
|
estimated scf accuracy < 0.00000111 Ry
|
|
|
|
iteration # 11 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.30E-09, avg # of iterations = 1.6
|
|
|
|
negative rho (up, down): 1.877E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.2551 Ry au, -8.2735 Debye
|
|
Ion. dipole -3.2503 Ry au, -8.2614 Debye
|
|
Dipole 0.8424 Ry au, 2.1411 Debye
|
|
Dipole field 0.0048 Ry au,
|
|
|
|
Potential amp. -0.6787 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 79.0 secs
|
|
|
|
total energy = -181.02562089 Ry
|
|
Harris-Foulkes estimate = -181.02562103 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 12 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.92E-10, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 1.877E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.2551 Ry au, -8.2735 Debye
|
|
Ion. dipole -3.2503 Ry au, -8.2614 Debye
|
|
Dipole 0.8423 Ry au, 2.1410 Debye
|
|
Dipole field 0.0048 Ry au,
|
|
|
|
Potential amp. -0.6787 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 85.3 secs
|
|
|
|
total energy = -181.02562091 Ry
|
|
Harris-Foulkes estimate = -181.02562113 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
iteration # 13 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.95E-11, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.877E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.2551 Ry au, -8.2735 Debye
|
|
Ion. dipole -3.2503 Ry au, -8.2614 Debye
|
|
Dipole 0.8423 Ry au, 2.1409 Debye
|
|
Dipole field 0.0048 Ry au,
|
|
|
|
Potential amp. -0.6786 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 92.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev):
|
|
|
|
-64.7819 -39.0266 -38.7512 -38.7512 -18.2121 -16.7750 -9.7541 -6.7889
|
|
-6.7889 -5.6493 -5.6162 -5.6162 -3.9450 -1.1886 -1.1886 -0.8565
|
|
-0.8565
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.0722 0.0000 ( 13263 PWs) bands (ev):
|
|
|
|
-64.7803 -39.0234 -38.7674 -38.7549 -18.1513 -16.7516 -9.6857 -6.9211
|
|
-6.7238 -6.1206 -5.7135 -5.2287 -3.9775 -1.2874 -1.0905 -1.0196
|
|
-0.9175
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.1443 0.0000 ( 13247 PWs) bands (ev):
|
|
|
|
-64.7757 -39.0143 -38.8132 -38.7652 -17.9742 -16.6836 -9.4985 -7.2584
|
|
-6.6363 -6.5360 -5.9654 -5.0047 -4.1066 -1.4709 -1.3135 -1.1331
|
|
-0.7828
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9140 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.2165 0.0000 ( 13236 PWs) bands (ev):
|
|
|
|
-64.7689 -39.0006 -38.8812 -38.7807 -17.6972 -16.5772 -9.2642 -7.6572
|
|
-7.1560 -6.3067 -6.2323 -5.0293 -4.3849 -1.6819 -1.3629 -1.3052
|
|
-0.4403
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.2887 0.0000 ( 13194 PWs) bands (ev):
|
|
|
|
-64.7607 -38.9845 -38.9604 -38.7989 -17.3478 -16.4438 -9.1605 -7.9227
|
|
-7.6606 -6.6269 -5.8928 -5.2319 -4.7556 -1.7462 -1.5785 -1.0185
|
|
-0.1127
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.3608 0.0000 ( 13186 PWs) bands (ev):
|
|
|
|
-64.7526 -39.0387 -38.9682 -38.8170 -16.9671 -16.2998 -9.3376 -8.1597
|
|
-7.9370 -6.9177 -5.5360 -5.4681 -5.0104 -1.7257 -1.6552 -0.6327
|
|
0.1453
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.4330 0.0000 ( 13192 PWs) bands (ev):
|
|
|
|
-64.7457 -39.1044 -38.9545 -38.8323 -16.6124 -16.1668 -9.6302 -8.5457
|
|
-7.9945 -7.1407 -5.6512 -5.2362 -4.9800 -1.7842 -1.4859 -0.2942
|
|
0.3184
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.5052 0.0000 ( 13210 PWs) bands (ev):
|
|
|
|
-64.7410 -39.1479 -38.9452 -38.8425 -16.3557 -16.0691 -9.8643 -8.8083
|
|
-8.1089 -7.2799 -5.7602 -5.0433 -4.7713 -1.7785 -1.3124 -0.0893
|
|
0.4139
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 13238 PWs) bands (ev):
|
|
|
|
-64.7394 -39.1631 -38.9420 -38.8461 -16.2623 -16.0314 -9.9527 -8.9011
|
|
-8.1659 -7.3272 -5.7957 -4.9781 -4.6570 -1.7658 -1.2315 -0.0262
|
|
0.4439
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0625 0.1083 0.0000 ( 13287 PWs) bands (ev):
|
|
|
|
-64.7772 -39.0173 -38.7979 -38.7624 -18.0323 -16.7059 -9.5572 -7.1540
|
|
-6.5995 -6.4799 -5.9266 -5.0141 -4.0580 -1.4370 -1.2500 -1.0883
|
|
-0.8448
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.1226 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0625 0.1804 0.0000 ( 13235 PWs) bands (ev):
|
|
|
|
-64.7715 -39.0059 -38.8536 -38.7765 -17.8051 -16.6185 -9.3399 -7.5168
|
|
-6.9239 -6.3757 -6.2811 -4.9045 -4.2625 -1.6326 -1.4252 -1.2898
|
|
-0.5098
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0625 0.2526 0.0000 ( 13212 PWs) bands (ev):
|
|
|
|
-64.7640 -38.9909 -38.9254 -38.7950 -17.4912 -16.4979 -9.1527 -7.8399
|
|
-7.4072 -6.6554 -6.0749 -5.0075 -4.5926 -1.8009 -1.4784 -1.2876
|
|
-0.1519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0625 0.3248 0.0000 ( 13172 PWs) bands (ev):
|
|
|
|
-64.7558 -39.0023 -38.9747 -38.8150 -17.1246 -16.3578 -9.1997 -7.9744
|
|
-7.8771 -6.9413 -5.8011 -5.2374 -4.8920 -1.8549 -1.5575 -0.9568
|
|
0.1410
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0625 0.3969 0.0000 ( 13199 PWs) bands (ev):
|
|
|
|
-64.7483 -39.0726 -38.9597 -38.8334 -16.7537 -16.2170 -9.4539 -8.3875
|
|
-7.9288 -7.1368 -5.6279 -5.4632 -4.9262 -1.8232 -1.5169 -0.5728
|
|
0.3201
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0625 0.4691 0.0000 ( 13212 PWs) bands (ev):
|
|
|
|
-64.7425 -39.1259 -38.9482 -38.8475 -16.4436 -16.0988 -9.7156 -8.7418
|
|
-8.0257 -7.2555 -5.6822 -5.4296 -4.7436 -1.7666 -1.3824 -0.2368
|
|
0.3636
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0625 0.5413 0.0000 ( 13235 PWs) bands (ev):
|
|
|
|
-64.7394 -39.1546 -38.9420 -38.8551 -16.2659 -16.0279 -9.8730 -8.9345
|
|
-8.1307 -7.3111 -5.7775 -5.3158 -4.5656 -1.7480 -1.2303 -0.0012
|
|
0.3004
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1250 0.2165 0.0000 ( 13207 PWs) bands (ev):
|
|
|
|
-64.7651 -38.9932 -38.9109 -38.7960 -17.5406 -16.5164 -9.1533 -7.7970
|
|
-7.2362 -6.7930 -6.1555 -4.8545 -4.5216 -1.8330 -1.4821 -1.4158
|
|
-0.1290
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1250 0.2887 0.0000 ( 13208 PWs) bands (ev):
|
|
|
|
-64.7576 -38.9783 -38.9767 -38.8200 -17.2077 -16.3875 -9.1041 -7.9157
|
|
-7.6843 -7.1454 -6.0117 -4.9766 -4.7871 -1.9696 -1.4907 -1.2815
|
|
0.2069
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1250 0.3608 0.0000 ( 13202 PWs) bands (ev):
|
|
|
|
-64.7501 -39.0414 -38.9633 -38.8445 -16.8468 -16.2473 -9.2694 -8.2360
|
|
-7.8518 -7.2775 -6.0289 -5.2000 -4.8808 -1.9325 -1.4690 -0.9686
|
|
0.4210
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1250 0.4330 0.0000 ( 13219 PWs) bands (ev):
|
|
|
|
-64.7437 -39.0955 -38.9505 -38.8654 -16.5132 -16.1165 -9.4942 -8.7019
|
|
-7.8813 -7.3061 -6.0391 -5.4725 -4.7507 -1.7705 -1.4143 -0.6173
|
|
0.4815
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1250 0.5052 0.0000 ( 13220 PWs) bands (ev):
|
|
|
|
-64.7394 -39.1314 -38.9420 -38.8793 -16.2746 -16.0191 -9.6622 -9.0101
|
|
-8.0209 -7.2878 -5.9748 -5.6821 -4.5459 -1.7468 -1.2070 -0.3157
|
|
0.4095
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1250 0.5774 0.0000 ( 13242 PWs) bands (ev):
|
|
|
|
-64.7379 -39.1440 -38.9390 -38.8842 -16.1887 -15.9812 -9.7235 -9.1176
|
|
-8.0940 -7.2728 -5.9482 -5.7545 -4.4386 -1.7866 -1.0658 -0.1714
|
|
0.3327
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1875 0.3248 0.0000 ( 13185 PWs) bands (ev):
|
|
|
|
-64.7507 -39.0273 -38.9645 -38.8515 -16.8791 -16.2573 -9.1875 -8.1556
|
|
-7.8145 -7.3704 -6.2045 -5.0654 -4.8682 -1.9824 -1.4473 -1.1503
|
|
0.4732
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1875 0.3969 0.0000 ( 13193 PWs) bands (ev):
|
|
|
|
-64.7443 -39.0709 -38.9518 -38.8834 -16.5515 -16.1244 -9.3214 -8.6769
|
|
-7.7134 -7.3724 -6.5024 -5.3078 -4.7836 -1.7973 -1.4109 -0.9188
|
|
0.6118
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1875 0.4691 0.0000 ( 13195 PWs) bands (ev):
|
|
|
|
-64.7394 -39.1026 -38.9420 -38.9092 -16.2834 -16.0102 -9.4178 -9.0785
|
|
-7.8221 -7.2846 -6.6299 -5.5964 -4.5836 -1.7815 -1.1695 -0.6909
|
|
0.6470
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1875 0.5413 0.0000 ( 13223 PWs) bands (ev):
|
|
|
|
-64.7368 -39.1193 -38.9368 -38.9236 -16.1338 -15.9399 -9.4610 -9.2876
|
|
-7.9988 -7.1899 -6.6327 -5.7990 -4.3820 -1.9310 -0.8599 -0.5541
|
|
0.6343
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 13191 PWs) bands (ev):
|
|
|
|
-64.7394 -39.0877 -38.9421 -38.9246 -16.2870 -16.0064 -9.3053 -9.1035
|
|
-7.6257 -7.2980 -7.0076 -5.5503 -4.6059 -1.8015 -1.1550 -0.8369
|
|
0.7506
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.2500 0.5052 0.0000 ( 13228 PWs) bands (ev):
|
|
|
|
-64.7362 -39.0928 -38.9581 -38.9355 -16.1056 -15.9156 -9.4221 -9.1799
|
|
-7.8186 -7.2622 -7.1142 -5.8188 -4.3560 -2.0511 -0.8219 -0.7019
|
|
0.8539
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.2500 0.5774 0.0000 ( 13218 PWs) bands (ev):
|
|
|
|
-64.7350 -39.0928 -38.9717 -38.9333 -16.0426 -15.8795 -9.5251 -9.1006
|
|
-8.0056 -7.2664 -7.0360 -5.9486 -4.2161 -2.2026 -0.7898 -0.5207
|
|
0.8938
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.3125 0.5413 0.0000 ( 13187 PWs) bands (ev):
|
|
|
|
-64.7344 -39.0718 -39.0004 -38.9320 -16.0113 -15.8566 -9.6018 -8.8632
|
|
-8.0724 -7.5466 -6.9547 -6.0271 -4.1327 -2.3367 -0.8745 -0.3918
|
|
1.0046
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9968 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
the Fermi energy is -4.0803 ev
|
|
|
|
! total energy = -181.02562091 Ry
|
|
Harris-Foulkes estimate = -181.02562123 Ry
|
|
estimated scf accuracy < 8.8E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -2649.72274889 Ry
|
|
hartree contribution = 1320.02437487 Ry
|
|
xc contribution = -42.50453186 Ry
|
|
ewald contribution = 1179.75742402 Ry
|
|
electric field correction = 0.00402874 Ry
|
|
gate field correction = 11.41585672 Ry
|
|
smearing contrib. (-TS) = -0.00002451 Ry
|
|
|
|
convergence has been achieved in 13 iterations
|
|
|
|
negative rho (up, down): 1.877E-03 0.000E+00
|
|
Total force in z direction = 0 disabled
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 2 force = 0.00000000 0.00000000 -0.00002018
|
|
atom 2 type 1 force = 0.00000000 -0.00000000 0.00001343
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000117
|
|
The non-local contrib. to forces
|
|
atom 1 type 2 force = 0.00000000 0.00000000 0.21441659
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.01174870
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.17916440
|
|
The ionic contribution to forces
|
|
atom 1 type 2 force = 0.00000000 0.00000005 -41.10661448
|
|
atom 2 type 1 force = 0.00000000 -0.00000006 -0.00839692
|
|
atom 3 type 2 force = 0.00000000 0.00000002 41.11501140
|
|
The local contribution to forces
|
|
atom 1 type 2 force = 0.00000000 0.00000012 41.12505201
|
|
atom 2 type 1 force = -0.00000000 -0.00000022 0.48885748
|
|
atom 3 type 2 force = 0.00000000 0.00000002 -40.74508807
|
|
The core correction contribution to forces
|
|
atom 1 type 2 force = 0.00000000 -0.00000001 -0.00183592
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00084898
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 0.00073691
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 2 force = -0.00000000 -0.00000000 0.00005399
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00007608
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 -0.00007370
|
|
|
|
Gate contribution to forces:
|
|
atom 1 type 2 force = 0.00000000 0.00000000 -0.17369676
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.35904561
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.13402769
|
|
|
|
Total force = 0.000024 Total SCF correction = 0.000119
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
BFGS Geometry Optimization
|
|
|
|
bfgs converged in 1 scf cycles and 0 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -181.0256209133 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
S 0.500000000 0.288675130 1.863316950
|
|
Mo 0.000000000 0.577350270 2.350404949
|
|
S 0.000000000 -0.577350270 2.838203782
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file single_+0.10.save
|
|
|
|
init_run : 2.90s CPU 3.00s WALL ( 1 calls)
|
|
electrons : 87.76s CPU 89.40s WALL ( 1 calls)
|
|
forces : 0.83s CPU 0.88s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 2.07s CPU 2.10s WALL ( 1 calls)
|
|
wfcinit:atom : 0.03s CPU 0.03s WALL ( 30 calls)
|
|
wfcinit:wfcr : 1.92s CPU 1.95s WALL ( 30 calls)
|
|
potinit : 0.16s CPU 0.16s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 64.67s CPU 65.15s WALL ( 13 calls)
|
|
sum_band : 19.29s CPU 20.02s WALL ( 13 calls)
|
|
v_of_rho : 0.38s CPU 0.40s WALL ( 14 calls)
|
|
v_h : 0.16s CPU 0.17s WALL ( 14 calls)
|
|
v_xc : 0.12s CPU 0.13s WALL ( 15 calls)
|
|
newd : 2.93s CPU 3.40s WALL ( 14 calls)
|
|
mix_rho : 0.47s CPU 0.47s WALL ( 13 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 1.25s CPU 1.26s WALL ( 840 calls)
|
|
cegterg : 62.42s CPU 62.87s WALL ( 390 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.01s CPU 0.01s WALL ( 390 calls)
|
|
addusdens : 4.79s CPU 5.42s WALL ( 13 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 56.04s CPU 56.46s WALL ( 1548 calls)
|
|
s_psi : 1.08s CPU 1.09s WALL ( 1548 calls)
|
|
g_psi : 0.22s CPU 0.22s WALL ( 1128 calls)
|
|
cdiaghg : 0.81s CPU 0.82s WALL ( 1518 calls)
|
|
cegterg:over : 1.95s CPU 1.97s WALL ( 1128 calls)
|
|
cegterg:upda : 1.45s CPU 1.46s WALL ( 1128 calls)
|
|
cegterg:last : 0.66s CPU 0.67s WALL ( 420 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 55.69s CPU 56.10s WALL ( 1548 calls)
|
|
h_psi:calbec : 1.52s CPU 1.53s WALL ( 1548 calls)
|
|
vloc_psi : 53.10s CPU 53.50s WALL ( 1548 calls)
|
|
add_vuspsi : 1.06s CPU 1.07s WALL ( 1548 calls)
|
|
|
|
General routines
|
|
calbec : 2.11s CPU 2.13s WALL ( 2058 calls)
|
|
fft : 1.34s CPU 1.35s WALL ( 126 calls)
|
|
ffts : 0.04s CPU 0.04s WALL ( 27 calls)
|
|
fftw : 48.23s CPU 48.51s WALL ( 44506 calls)
|
|
interpolate : 0.35s CPU 0.35s WALL ( 27 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 3.85s CPU 3.88s WALL ( 44659 calls)
|
|
fft_scatt_yz : 9.80s CPU 9.87s WALL ( 44659 calls)
|
|
|
|
PWSCF : 1m31.85s CPU 1m33.96s WALL
|
|
|
|
|
|
This run was terminated on: 19: 1:15 16Aug2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|