mirror of https://gitlab.com/QEF/q-e.git
1114 lines
43 KiB
Plaintext
1114 lines
43 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13719M) starts on 16Aug2017 at 18:58:13
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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 = 26.10
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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 1.9741928 )
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2 Mo tau( 2) = ( 0.0000000 0.5773503 2.4620383 )
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3 S tau( 3) = ( 0.0000000 -0.5773503 2.9508376 )
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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 0.1645161 )
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2 Mo tau( 2) = ( 0.3333333 0.6666667 0.2051699 )
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3 S tau( 3) = ( -0.3333333 -0.6666667 0.2459031 )
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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: -11.756597
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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= -0.001660
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starting charge 25.99896, renormalised to 26.10000
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negative rho (up, down): 1.666E-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 -3.1841 Ry au, -8.0932 Debye
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Ion. dipole -3.1920 Ry au, -8.1133 Debye
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Dipole -1.3915 Ry au, -3.5369 Debye
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Dipole field -0.0079 Ry au,
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Potential amp. 1.1211 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 = 3.5
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negative rho (up, down): 1.558E-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 -3.1992 Ry au, -8.1314 Debye
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Ion. dipole -3.1920 Ry au, -8.1133 Debye
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Dipole 1.2573 Ry au, 3.1959 Debye
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Dipole field 0.0071 Ry au,
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Potential amp. -1.0130 Ry
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Total length 70.9426 bohr
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total cpu time spent up to now is 10.3 secs
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total energy = -205.42607197 Ry
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Harris-Foulkes estimate = -206.57172435 Ry
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estimated scf accuracy < 1.33432829 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 = 5.11E-03, avg # of iterations = 7.2
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negative rho (up, down): 1.660E-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 -3.1841 Ry au, -8.0932 Debye
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Ion. dipole -3.1920 Ry au, -8.1133 Debye
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Dipole -1.3917 Ry au, -3.5373 Debye
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Dipole field -0.0079 Ry au,
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Potential amp. 1.1213 Ry
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Total length 70.9426 bohr
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total cpu time spent up to now is 19.6 secs
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total energy = -202.88777782 Ry
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Harris-Foulkes estimate = -210.71430972 Ry
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estimated scf accuracy < 42.24232033 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 = 5.11E-03, avg # of iterations = 4.3
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negative rho (up, down): 1.697E-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 -3.1868 Ry au, -8.1000 Debye
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Ion. dipole -3.1920 Ry au, -8.1133 Debye
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Dipole -0.9230 Ry au, -2.3460 Debye
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Dipole field -0.0052 Ry au,
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Potential amp. 0.7436 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 = -205.91364715 Ry
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Harris-Foulkes estimate = -206.72744614 Ry
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estimated scf accuracy < 5.10626835 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 = 5.11E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.526E-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 -3.1865 Ry au, -8.0992 Debye
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Ion. dipole -3.1920 Ry au, -8.1133 Debye
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Dipole -0.9781 Ry au, -2.4860 Debye
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Dipole field -0.0056 Ry au,
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|
Potential amp. 0.7880 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 34.5 secs
|
|
|
|
total energy = -206.36249133 Ry
|
|
Harris-Foulkes estimate = -206.37743892 Ry
|
|
estimated scf accuracy < 0.06953307 Ry
|
|
|
|
iteration # 5 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.66E-04, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 1.633E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.1868 Ry au, -8.1000 Debye
|
|
Ion. dipole -3.1920 Ry au, -8.1133 Debye
|
|
Dipole -0.9228 Ry au, -2.3455 Debye
|
|
Dipole field -0.0052 Ry au,
|
|
|
|
Potential amp. 0.7435 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 41.0 secs
|
|
|
|
total energy = -206.36901521 Ry
|
|
Harris-Foulkes estimate = -206.37311153 Ry
|
|
estimated scf accuracy < 0.01502765 Ry
|
|
|
|
iteration # 6 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.76E-05, avg # of iterations = 2.2
|
|
|
|
negative rho (up, down): 1.804E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.1868 Ry au, -8.0999 Debye
|
|
Ion. dipole -3.1920 Ry au, -8.1133 Debye
|
|
Dipole -0.9257 Ry au, -2.3528 Debye
|
|
Dipole field -0.0053 Ry au,
|
|
|
|
Potential amp. 0.7458 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 46.8 secs
|
|
|
|
total energy = -206.37018120 Ry
|
|
Harris-Foulkes estimate = -206.37051158 Ry
|
|
estimated scf accuracy < 0.00079188 Ry
|
|
|
|
iteration # 7 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.03E-06, avg # of iterations = 3.4
|
|
|
|
negative rho (up, down): 1.779E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.1868 Ry au, -8.0999 Debye
|
|
Ion. dipole -3.1920 Ry au, -8.1133 Debye
|
|
Dipole -0.9262 Ry au, -2.3541 Debye
|
|
Dipole field -0.0053 Ry au,
|
|
|
|
Potential amp. 0.7462 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 54.5 secs
|
|
|
|
total energy = -206.37041914 Ry
|
|
Harris-Foulkes estimate = -206.37050775 Ry
|
|
estimated scf accuracy < 0.00019478 Ry
|
|
|
|
iteration # 8 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.46E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.794E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.1868 Ry au, -8.0999 Debye
|
|
Ion. dipole -3.1920 Ry au, -8.1133 Debye
|
|
Dipole -0.9259 Ry au, -2.3535 Debye
|
|
Dipole field -0.0053 Ry au,
|
|
|
|
Potential amp. 0.7460 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 60.8 secs
|
|
|
|
total energy = -206.37046190 Ry
|
|
Harris-Foulkes estimate = -206.37046633 Ry
|
|
estimated scf accuracy < 0.00000478 Ry
|
|
|
|
iteration # 9 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.798E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.1868 Ry au, -8.0999 Debye
|
|
Ion. dipole -3.1920 Ry au, -8.1133 Debye
|
|
Dipole -0.9259 Ry au, -2.3533 Debye
|
|
Dipole field -0.0053 Ry au,
|
|
|
|
Potential amp. 0.7459 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 67.9 secs
|
|
|
|
total energy = -206.37046379 Ry
|
|
Harris-Foulkes estimate = -206.37046490 Ry
|
|
estimated scf accuracy < 0.00000039 Ry
|
|
|
|
iteration # 10 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.49E-09, avg # of iterations = 2.4
|
|
|
|
negative rho (up, down): 1.799E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.1868 Ry au, -8.0999 Debye
|
|
Ion. dipole -3.1920 Ry au, -8.1133 Debye
|
|
Dipole -0.9259 Ry au, -2.3533 Debye
|
|
Dipole field -0.0053 Ry au,
|
|
|
|
Potential amp. 0.7460 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 74.5 secs
|
|
|
|
total energy = -206.37046387 Ry
|
|
Harris-Foulkes estimate = -206.37046368 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 11 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-10, avg # of iterations = 2.1
|
|
|
|
negative rho (up, down): 1.799E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.1868 Ry au, -8.0999 Debye
|
|
Ion. dipole -3.1920 Ry au, -8.1133 Debye
|
|
Dipole -0.9259 Ry au, -2.3533 Debye
|
|
Dipole field -0.0053 Ry au,
|
|
|
|
Potential amp. 0.7459 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 81.1 secs
|
|
|
|
total energy = -206.37046388 Ry
|
|
Harris-Foulkes estimate = -206.37046409 Ry
|
|
estimated scf accuracy < 5.9E-09 Ry
|
|
|
|
iteration # 12 ecut= 50.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-11, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.799E-03 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Elec. dipole -3.1868 Ry au, -8.0999 Debye
|
|
Ion. dipole -3.1920 Ry au, -8.1133 Debye
|
|
Dipole -0.9258 Ry au, -2.3532 Debye
|
|
Dipole field -0.0053 Ry au,
|
|
|
|
Potential amp. 0.7459 Ry
|
|
Total length 70.9426 bohr
|
|
|
|
|
|
total cpu time spent up to now is 86.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev):
|
|
|
|
-63.4510 -37.6671 -37.4424 -37.4424 -17.0420 -15.6469 -8.6558 -5.5278
|
|
-5.5278 -4.7733 -4.3601 -4.3601 -2.8874 0.0070 0.0070 0.3074
|
|
0.3074
|
|
|
|
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 0.0722 0.0000 ( 13263 PWs) bands (ev):
|
|
|
|
-63.4494 -37.6639 -37.4586 -37.4460 -16.9814 -15.6223 -8.5875 -5.6631
|
|
-5.4641 -5.0706 -4.4585 -4.1495 -2.9062 -0.0980 0.1020 0.1194
|
|
0.2509
|
|
|
|
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 0.1443 0.0000 ( 13247 PWs) bands (ev):
|
|
|
|
-63.4447 -37.6547 -37.5045 -37.4564 -16.8049 -15.5506 -8.3995 -6.0108
|
|
-5.5379 -5.2811 -4.7122 -3.9772 -2.9968 -0.3375 -0.1824 0.0370
|
|
0.4118
|
|
|
|
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 0.2165 0.0000 ( 13236 PWs) bands (ev):
|
|
|
|
-63.4378 -37.6409 -37.5727 -37.4719 -16.5285 -15.4383 -8.1572 -6.4332
|
|
-6.0301 -5.0738 -4.9673 -4.0230 -3.2277 -0.6168 -0.1841 -0.1663
|
|
0.7512
|
|
|
|
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):
|
|
|
|
-63.4297 -37.6522 -37.6245 -37.4901 -16.1797 -15.2969 -8.0212 -6.7534
|
|
-6.5171 -5.3838 -4.6523 -4.2280 -3.5668 -0.6810 -0.3841 0.0964
|
|
1.0723
|
|
|
|
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):
|
|
|
|
-63.4215 -37.7307 -37.6081 -37.5083 -15.7994 -15.1436 -8.1623 -7.0234
|
|
-6.8075 -5.6756 -4.4609 -4.3133 -3.8110 -0.5517 -0.5089 0.4640
|
|
1.3220
|
|
|
|
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):
|
|
|
|
-63.4145 -37.7965 -37.5942 -37.5236 -15.4454 -15.0004 -8.4503 -7.4058
|
|
-6.8774 -5.8996 -4.6414 -4.0336 -3.7896 -0.5409 -0.3244 0.7943
|
|
1.4873
|
|
|
|
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):
|
|
|
|
-63.4099 -37.8401 -37.5849 -37.5339 -15.1907 -14.8929 -8.6917 -7.6702
|
|
-6.9815 -6.0394 -4.7477 -3.8575 -3.5986 -0.5126 -0.0898 0.9960
|
|
1.5773
|
|
|
|
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):
|
|
|
|
-63.4083 -37.8554 -37.5816 -37.5374 -15.0990 -14.8504 -8.7842 -7.7641
|
|
-7.0327 -6.0869 -4.7821 -3.7987 -3.4926 -0.4910 0.0224 1.0578
|
|
1.6055
|
|
|
|
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):
|
|
|
|
-63.4462 -37.6577 -37.4892 -37.4535 -16.8628 -15.5741 -8.4588 -5.9022
|
|
-5.3975 -5.3409 -4.6760 -3.9701 -2.9605 -0.2682 -0.1329 0.0802
|
|
0.3469
|
|
|
|
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 0.1804 0.0000 ( 13235 PWs) bands (ev):
|
|
|
|
-63.4405 -37.6462 -37.5450 -37.4677 -16.6362 -15.4819 -8.2381 -6.2801
|
|
-5.8119 -5.1369 -5.0295 -3.8795 -3.1217 -0.5446 -0.2784 -0.1204
|
|
0.6763
|
|
|
|
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):
|
|
|
|
-63.4329 -37.6311 -37.6171 -37.4863 -16.3230 -15.3544 -8.0316 -6.6404
|
|
-6.2706 -5.4324 -4.8326 -3.9837 -3.4135 -0.7318 -0.3019 -0.1528
|
|
1.0242
|
|
|
|
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):
|
|
|
|
-63.4248 -37.6942 -37.6147 -37.5063 -15.9568 -15.2056 -8.0370 -6.8390
|
|
-6.7229 -5.7264 -4.5785 -4.2093 -3.6890 -0.7480 -0.3781 0.1608
|
|
1.3053
|
|
|
|
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):
|
|
|
|
-63.4172 -37.7647 -37.5995 -37.5248 -15.5864 -15.0551 -8.2731 -7.2374
|
|
-6.8139 -5.9224 -4.4912 -4.3744 -3.7155 -0.6542 -0.3254 0.5345
|
|
1.4722
|
|
|
|
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):
|
|
|
|
-63.4114 -37.8181 -37.5879 -37.5389 -15.2776 -14.9267 -8.5391 -7.5913
|
|
-6.9057 -6.0376 -4.6579 -4.2545 -3.5430 -0.5375 -0.1663 0.8681
|
|
1.5032
|
|
|
|
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):
|
|
|
|
-63.4083 -37.8468 -37.5816 -37.5465 -15.1024 -14.8476 -8.7037 -7.7854
|
|
-7.0001 -6.0900 -4.7580 -4.1525 -3.3760 -0.4820 0.0146 1.1039
|
|
1.4309
|
|
|
|
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):
|
|
|
|
-63.4341 -37.6334 -37.6025 -37.4872 -16.3723 -15.3740 -8.0388 -6.5855
|
|
-6.1093 -5.5752 -4.9146 -3.8178 -3.3492 -0.7591 -0.3144 -0.2697
|
|
1.0401
|
|
|
|
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):
|
|
|
|
-63.4265 -37.6685 -37.6183 -37.5114 -16.0399 -15.2375 -7.9540 -6.7586
|
|
-6.5196 -5.9657 -4.7906 -3.9231 -3.5921 -0.8811 -0.3111 -0.1478
|
|
1.3589
|
|
|
|
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 0.1914 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1250 0.3608 0.0000 ( 13202 PWs) bands (ev):
|
|
|
|
-63.4190 -37.7333 -37.6031 -37.5359 -15.6794 -15.0883 -8.0911 -7.0603
|
|
-6.7373 -6.1120 -4.8257 -4.1564 -3.6566 -0.8222 -0.2527 0.1554
|
|
1.5584
|
|
|
|
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):
|
|
|
|
-63.4126 -37.7876 -37.5903 -37.5568 -15.3468 -14.9476 -8.3143 -7.5245
|
|
-6.7732 -6.1372 -4.8600 -4.4307 -3.5265 -0.6202 -0.1628 0.5014
|
|
1.6055
|
|
|
|
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):
|
|
|
|
-63.4083 -37.8236 -37.5816 -37.5708 -15.1108 -14.8405 -8.4905 -7.8342
|
|
-6.8983 -6.1107 -4.8315 -4.6344 -3.3290 -0.5059 0.0235 0.8054
|
|
1.5183
|
|
|
|
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):
|
|
|
|
-63.4068 -37.8362 -37.5786 -37.5757 -15.0269 -14.7978 -8.5563 -7.9425
|
|
-6.9640 -6.0910 -4.8368 -4.6875 -3.2269 -0.5098 0.1622 0.9564
|
|
1.4297
|
|
|
|
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):
|
|
|
|
-63.4196 -37.7192 -37.6044 -37.5429 -15.7118 -15.0994 -8.0114 -6.9581
|
|
-6.7007 -6.2328 -4.9997 -4.0150 -3.6413 -0.8895 -0.2259 -0.0215
|
|
1.6072
|
|
|
|
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 0.3314 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.1875 0.3969 0.0000 ( 13193 PWs) bands (ev):
|
|
|
|
-63.4132 -37.7629 -37.5915 -37.5749 -15.3850 -14.9572 -8.1398 -7.4759
|
|
-6.6204 -6.2410 -5.3089 -4.2594 -3.5454 -0.6944 -0.1381 0.2005
|
|
1.7381
|
|
|
|
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):
|
|
|
|
-63.4083 -37.7947 -37.6007 -37.5817 -15.1193 -14.8331 -8.2436 -7.8782
|
|
-6.7138 -6.1483 -5.4662 -4.5502 -3.3462 -0.5675 0.0515 0.4180
|
|
1.7746
|
|
|
|
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):
|
|
|
|
-63.4056 -37.8114 -37.6152 -37.5763 -14.9730 -14.7549 -8.2964 -8.0865
|
|
-6.8713 -6.0454 -5.4924 -4.7581 -3.1505 -0.6457 0.3334 0.5476
|
|
1.7657
|
|
|
|
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):
|
|
|
|
-63.4083 -37.7798 -37.6162 -37.5817 -15.1228 -14.8300 -8.1301 -7.8933
|
|
-6.5388 -6.1789 -5.8237 -4.4998 -3.3607 -0.5983 0.0606 0.2698
|
|
1.8872
|
|
|
|
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):
|
|
|
|
-63.4050 -37.7849 -37.6498 -37.5751 -14.9452 -14.7301 -8.2242 -7.9976
|
|
-6.6923 -6.1347 -5.9842 -4.7708 -3.1119 -0.7662 0.2749 0.4624
|
|
2.0095
|
|
|
|
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):
|
|
|
|
-63.4038 -37.7849 -37.6635 -37.5728 -14.8842 -14.6900 -8.3236 -7.9256
|
|
-6.8614 -6.1501 -5.9094 -4.9045 -2.9760 -0.8939 0.2904 0.6491
|
|
2.0581
|
|
|
|
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 0.4190 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.3125 0.5413 0.0000 ( 13187 PWs) bands (ev):
|
|
|
|
-63.4032 -37.7638 -37.6922 -37.5715 -14.8537 -14.6656 -8.3944 -7.6898
|
|
-6.9020 -6.4591 -5.8347 -4.9817 -2.8902 -1.0213 0.1979 0.7699
|
|
2.1838
|
|
|
|
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 1.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
the Fermi energy is -0.8979 ev
|
|
|
|
! total energy = -206.37046388 Ry
|
|
Harris-Foulkes estimate = -206.37046409 Ry
|
|
estimated scf accuracy < 2.1E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -2666.78123830 Ry
|
|
hartree contribution = 1335.46240355 Ry
|
|
xc contribution = -42.62562859 Ry
|
|
ewald contribution = 1179.32581492 Ry
|
|
electric field correction = 0.00486735 Ry
|
|
gate field correction = -11.75659671 Ry
|
|
smearing contrib. (-TS) = -0.00008611 Ry
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
negative rho (up, down): 1.799E-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 0.00001591
|
|
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000015
|
|
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000967
|
|
The non-local contrib. to forces
|
|
atom 1 type 2 force = 0.00000000 0.00000000 0.14905555
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.01672150
|
|
atom 3 type 2 force = -0.00000000 -0.00000000 -0.19239557
|
|
The ionic contribution to forces
|
|
atom 1 type 2 force = 0.00000000 0.00000005 -41.11031459
|
|
atom 2 type 1 force = 0.00000000 -0.00000006 -0.01117437
|
|
atom 3 type 2 force = 0.00000000 0.00000002 41.12148896
|
|
The local contribution to forces
|
|
atom 1 type 2 force = 0.00000000 0.00000012 40.72890804
|
|
atom 2 type 1 force = -0.00000000 -0.00000022 -0.46651409
|
|
atom 3 type 2 force = 0.00000000 0.00000002 -41.12306144
|
|
The core correction contribution to forces
|
|
atom 1 type 2 force = 0.00000000 -0.00000001 0.00011561
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00127047
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 0.00139576
|
|
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 -0.00002091
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00003084
|
|
atom 3 type 2 force = -0.00000000 -0.00000000 0.00003101
|
|
|
|
Gate contribution to forces:
|
|
atom 1 type 2 force = 0.00000000 0.00000000 0.16918512
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.34844652
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.12944452
|
|
|
|
Total force = 0.000019 Total SCF correction = 0.000048
|
|
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 = -206.3704638783 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
S 0.500000000 0.288675130 1.974192764
|
|
Mo 0.000000000 0.577350270 2.462038339
|
|
S 0.000000000 -0.577350270 2.950837559
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file single_-0.10.save
|
|
|
|
init_run : 2.89s CPU 3.00s WALL ( 1 calls)
|
|
electrons : 81.77s CPU 83.51s WALL ( 1 calls)
|
|
forces : 0.81s CPU 0.87s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 2.04s CPU 2.10s WALL ( 1 calls)
|
|
wfcinit:atom : 0.03s CPU 0.03s WALL ( 30 calls)
|
|
wfcinit:wfcr : 1.90s CPU 1.95s WALL ( 30 calls)
|
|
potinit : 0.14s CPU 0.15s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 60.83s CPU 61.34s WALL ( 12 calls)
|
|
sum_band : 17.54s CPU 18.29s WALL ( 12 calls)
|
|
v_of_rho : 0.36s CPU 0.37s WALL ( 13 calls)
|
|
v_h : 0.15s CPU 0.16s WALL ( 13 calls)
|
|
v_xc : 0.12s CPU 0.12s WALL ( 14 calls)
|
|
newd : 2.64s CPU 3.15s WALL ( 13 calls)
|
|
mix_rho : 0.43s CPU 0.43s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 1.12s CPU 1.15s WALL ( 780 calls)
|
|
cegterg : 58.78s CPU 59.25s WALL ( 360 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.01s CPU 0.01s WALL ( 360 calls)
|
|
addusdens : 4.33s CPU 4.98s WALL ( 12 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 52.78s CPU 53.24s WALL ( 1493 calls)
|
|
s_psi : 1.03s CPU 1.04s WALL ( 1493 calls)
|
|
g_psi : 0.21s CPU 0.21s WALL ( 1103 calls)
|
|
cdiaghg : 0.80s CPU 0.81s WALL ( 1463 calls)
|
|
cegterg:over : 1.90s CPU 1.91s WALL ( 1103 calls)
|
|
cegterg:upda : 1.43s CPU 1.44s WALL ( 1103 calls)
|
|
cegterg:last : 0.57s CPU 0.58s WALL ( 378 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 52.45s CPU 52.91s WALL ( 1493 calls)
|
|
h_psi:calbec : 1.45s CPU 1.47s WALL ( 1493 calls)
|
|
vloc_psi : 49.98s CPU 50.42s WALL ( 1493 calls)
|
|
add_vuspsi : 1.00s CPU 1.01s WALL ( 1493 calls)
|
|
|
|
General routines
|
|
calbec : 2.00s CPU 2.02s WALL ( 1973 calls)
|
|
fft : 1.23s CPU 1.24s WALL ( 117 calls)
|
|
ffts : 0.04s CPU 0.04s WALL ( 25 calls)
|
|
fftw : 45.35s CPU 45.68s WALL ( 41716 calls)
|
|
interpolate : 0.33s CPU 0.33s WALL ( 25 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 3.58s CPU 3.60s WALL ( 41858 calls)
|
|
fft_scatt_yz : 7.50s CPU 7.57s WALL ( 41858 calls)
|
|
|
|
PWSCF : 1m25.85s CPU 1m28.05s WALL
|
|
|
|
|
|
This run was terminated on: 18:59:41 16Aug2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|