mirror of https://gitlab.com/QEF/q-e.git
1763 lines
64 KiB
Plaintext
1763 lines
64 KiB
Plaintext
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Program PWSCF v.6.5 starts on 25May2020 at 13:51:56
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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Reading input from vdW-DF3-opt1.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= VDW-DF3-OPT1
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( 1 4 45 0 3 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 265 187 61 9583 5211 1107
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6412 a.u.
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unit-cell volume = 236.0493 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 16.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 180.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= VDW-DF3-OPT1
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( 1 4 45 0 3 0 0)
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nstep = 50
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celldm(1)= 4.641170 celldm(2)= 0.000000 celldm(3)= 2.726400
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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 2.726400 )
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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 0.366784 )
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PseudoPot. # 1 for C read from file:
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/test-suite/..//pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 627 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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C 4.00 12.00000 C ( 1.00)
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24 Sym. Ops., with inversion, found (12 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( -0.0000000 0.5773503 0.0000000 )
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3 C tau( 3) = ( 0.0000000 0.0000000 1.3632000 )
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4 C tau( 4) = ( 0.5000000 0.2886751 1.3632000 )
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number of k points= 12
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.2165064 0.0458480), wk = 0.1250000
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k( 2) = ( 0.1250000 0.2165064 0.1375440), wk = 0.1250000
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k( 3) = ( 0.1250000 0.5051815 0.0458480), wk = 0.2500000
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k( 4) = ( 0.1250000 0.5051815 0.1375440), wk = 0.2500000
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k( 5) = ( 0.1250000 -0.3608439 0.0458480), wk = 0.2500000
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k( 6) = ( 0.1250000 -0.3608439 0.1375440), wk = 0.2500000
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k( 7) = ( 0.1250000 -0.0721688 0.0458480), wk = 0.1250000
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k( 8) = ( 0.1250000 -0.0721688 0.1375440), wk = 0.1250000
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k( 9) = ( 0.3750000 0.6495191 0.0458480), wk = 0.1250000
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k( 10) = ( 0.3750000 0.6495191 0.1375440), wk = 0.1250000
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k( 11) = ( 0.3750000 -0.2165064 0.0458480), wk = 0.1250000
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k( 12) = ( 0.3750000 -0.2165064 0.1375440), wk = 0.1250000
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Dense grid: 9583 G-vectors FFT dimensions: ( 20, 20, 60)
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Smooth grid: 5211 G-vectors FFT dimensions: ( 18, 18, 48)
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Estimated max dynamical RAM per process > 15.40 MB
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Initial potential from superposition of free atoms
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starting charge 15.99979, renormalised to 16.00000
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% %
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% You are using vdW-DF, which was implemented by the Thonhauser group. %
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% Please cite the following two papers that made this development %
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% possible and the two reviews that describe the various versions: %
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% %
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% T. Thonhauser et al., PRL 115, 136402 (2015). %
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% T. Thonhauser et al., PRB 76, 125112 (2007). %
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% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
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% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
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% %
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% %
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% If you are calculating the stress with vdW-DF, please also cite: %
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% %
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% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
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% %
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Starting wfcs are 16 randomized atomic wfcs
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total cpu time spent up to now is 84.8 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 85.0 secs
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total energy = -45.55583346 Ry
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estimated scf accuracy < 0.39462498 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.47E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 85.2 secs
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total energy = -45.61792939 Ry
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estimated scf accuracy < 0.00532797 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.33E-05, avg # of iterations = 2.2
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total cpu time spent up to now is 85.4 secs
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total energy = -45.61857055 Ry
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estimated scf accuracy < 0.00034642 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.17E-06, avg # of iterations = 2.1
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total cpu time spent up to now is 85.6 secs
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total energy = -45.61860970 Ry
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estimated scf accuracy < 0.00000175 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.10E-08, avg # of iterations = 3.6
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total cpu time spent up to now is 85.9 secs
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total energy = -45.61861177 Ry
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estimated scf accuracy < 0.00000006 Ry
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.68E-10, avg # of iterations = 3.2
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total cpu time spent up to now is 86.2 secs
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total energy = -45.61861178 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.65E-10, avg # of iterations = 2.3
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total cpu time spent up to now is 86.4 secs
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End of self-consistent calculation
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k = 0.1250 0.2165 0.0458 ( 646 PWs) bands (ev):
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-11.5857 -11.3155 -0.2266 0.7450 0.7861 1.5781 1.8037 1.8328
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k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev):
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-11.5098 -11.3980 0.2387 0.7565 0.7748 0.9764 1.8114 1.8235
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k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev):
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-8.0212 -7.8184 -5.1102 -4.9569 -0.5089 -0.4322 3.8323 4.9958
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k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev):
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-7.9635 -7.8795 -5.0667 -5.0032 -0.4868 -0.4550 4.1662 4.6515
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k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev):
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-10.1230 -9.8784 -2.0748 -1.9694 0.2653 0.3296 1.5192 3.1687
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k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev):
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-10.0540 -9.9528 -2.0444 -2.0007 0.2837 0.3104 1.9501 2.6251
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k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev):
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-12.3285 -12.0452 -1.1284 0.7381 2.5362 2.5814 3.2092 3.2419
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k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev):
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-12.2491 -12.1319 -0.6486 0.1124 2.5495 2.5682 3.2188 3.2324
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k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev):
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-6.3744 -6.2765 -5.4887 -5.4445 -2.8434 -2.7442 5.5788 6.2081
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k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev):
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-6.3419 -6.3010 -5.4820 -5.4632 -2.8159 -2.7748 5.8233 6.0993
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k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev):
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-9.4044 -9.1726 -3.7937 -3.6507 0.8768 0.9273 2.3272 3.8415
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k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev):
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-9.3389 -9.2429 -3.7527 -3.6936 0.8915 0.9124 2.7303 3.3524
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highest occupied level (ev): 6.2081
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! total energy = -45.61861178 Ry
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estimated scf accuracy < 2.6E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -11.01482960 Ry
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hartree contribution = 13.40827609 Ry
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xc contribution = -14.10292431 Ry
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ewald contribution = -33.90913395 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
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atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000
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atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 13.76
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0.00017191 0.00000000 -0.00000000 25.29 0.00 -0.00
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0.00000000 0.00017191 0.00000000 0.00 25.29 0.00
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0.00000000 0.00000000 -0.00006330 0.00 0.00 -9.31
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of bfgs steps = 0
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enthalpy new = -45.6186117813 Ry
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new trust radius = 0.0048628251 bohr
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new conv_thr = 0.0000000100 Ry
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new unit-cell volume = 235.67570 a.u.^3 ( 34.92353 Ang^3 )
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density = 2.28230 g/cm^3
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CELL_PARAMETERS (alat= 4.64117000)
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1.000000000 0.000000000 0.000000000
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-0.500000000 0.866025404 0.000000000
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0.000000000 0.000000000 2.722085337
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ATOMIC_POSITIONS (crystal)
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C 0.0000000000 0.0000000000 -0.0000000000
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C 0.3333333333 0.6666666667 0.0000000000
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C 0.0000000000 0.0000000000 0.5000000000
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C 0.6666666667 0.3333333333 0.5000000000
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Writing output data file ./pwscf.save/
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NEW-OLD atomic charge density approx. for the potential
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extrapolated charge 15.97464, renormalised to 16.00000
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total cpu time spent up to now is 86.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 6.68E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 87.2 secs
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total energy = -45.61860860 Ry
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estimated scf accuracy < 0.00001078 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.74E-08, avg # of iterations = 3.3
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total cpu time spent up to now is 87.5 secs
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total energy = -45.61863624 Ry
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estimated scf accuracy < 0.00001596 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.74E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 87.7 secs
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total energy = -45.61863392 Ry
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estimated scf accuracy < 0.00000435 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.72E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 87.9 secs
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total energy = -45.61863481 Ry
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estimated scf accuracy < 0.00000012 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.21E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 88.1 secs
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End of self-consistent calculation
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k = 0.1250 0.2165 0.0459 ( 646 PWs) bands (ev):
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-11.5691 -11.2956 -0.2148 0.7631 0.8048 1.6041 1.8220 1.8515
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k = 0.1250 0.2165 0.1378 ( 654 PWs) bands (ev):
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-11.4923 -11.3792 0.2540 0.7748 0.7934 0.9974 1.8298 1.8421
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k = 0.1250 0.5052 0.0459 ( 662 PWs) bands (ev):
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-8.0042 -7.7988 -5.0929 -4.9375 -0.4910 -0.4132 3.8454 5.0183
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k = 0.1250 0.5052 0.1378 ( 662 PWs) bands (ev):
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-7.9457 -7.8607 -5.0488 -4.9844 -0.4686 -0.4364 4.1821 4.6714
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k = 0.1250-0.3608 0.0459 ( 661 PWs) bands (ev):
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-10.1063 -9.8586 -2.0571 -1.9503 0.2833 0.3486 1.5313 3.1941
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k = 0.1250-0.3608 0.1378 ( 657 PWs) bands (ev):
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-10.0364 -9.9339 -2.0263 -1.9820 0.3020 0.3290 1.9655 2.6459
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k = 0.1250-0.0722 0.0459 ( 639 PWs) bands (ev):
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-12.3119 -12.0252 -1.1166 0.7644 2.5544 2.6003 3.2274 3.2607
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k = 0.1250-0.0722 0.1378 ( 635 PWs) bands (ev):
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-12.2316 -12.1130 -0.6333 0.1335 2.5678 2.5868 3.2372 3.2510
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k = 0.3750 0.6495 0.0459 ( 647 PWs) bands (ev):
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-6.3568 -6.2577 -5.4705 -5.4257 -2.8257 -2.7252 5.5926 6.2270
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k = 0.3750 0.6495 0.1378 ( 662 PWs) bands (ev):
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-6.3239 -6.2824 -5.4638 -5.4447 -2.7978 -2.7561 5.8397 6.1181
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k = 0.3750-0.2165 0.0459 ( 658 PWs) bands (ev):
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-9.3876 -9.1528 -3.7762 -3.6313 0.8949 0.9462 2.3396 3.8660
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k = 0.3750-0.2165 0.1378 ( 656 PWs) bands (ev):
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-9.3212 -9.2241 -3.7348 -3.6748 0.9098 0.9311 2.7458 3.3729
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highest occupied level (ev): 6.2270
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! total energy = -45.61863485 Ry
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estimated scf accuracy < 3.9E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -10.89188580 Ry
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hartree contribution = 13.35761261 Ry
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xc contribution = -14.10325037 Ry
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ewald contribution = -33.98111129 Ry
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convergence has been achieved in 5 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
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atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 13.90
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0.00017203 -0.00000000 0.00000000 25.31 -0.00 0.00
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-0.00000000 0.00017203 -0.00000000 -0.00 25.31 -0.00
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0.00000000 -0.00000000 -0.00006068 0.00 -0.00 -8.93
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number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
enthalpy old = -45.6186117813 Ry
|
|
enthalpy new = -45.6186348452 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
|
|
WARNING: bfgs curvature condition failed, Theta= 0.835
|
|
new trust radius = 0.0053533453 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 235.26478 a.u.^3 ( 34.86264 Ang^3 )
|
|
density = 2.28628 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.717339207
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
C 0.0000000000 0.0000000000 -0.0000000000
|
|
C 0.3333333333 0.6666666667 0.0000000000
|
|
C 0.0000000000 0.0000000000 0.5000000000
|
|
C 0.6666666667 0.3333333333 0.5000000000
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.97205, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 88.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.18E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 89.0 secs
|
|
|
|
total energy = -45.61862673 Ry
|
|
estimated scf accuracy < 0.00001320 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.25E-08, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 89.2 secs
|
|
|
|
total energy = -45.61866025 Ry
|
|
estimated scf accuracy < 0.00001926 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.25E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 89.4 secs
|
|
|
|
total energy = -45.61865747 Ry
|
|
estimated scf accuracy < 0.00000523 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.27E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 89.7 secs
|
|
|
|
total energy = -45.61865854 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.47E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 89.9 secs
|
|
|
|
total energy = -45.61865857 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.02E-12, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 90.1 secs
|
|
|
|
total energy = -45.61865857 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.02E-12, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 90.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0460 ( 646 PWs) bands (ev):
|
|
|
|
-11.5511 -11.2739 -0.2019 0.7828 0.8251 1.6327 1.8417 1.8717
|
|
|
|
k = 0.1250 0.2165 0.1380 ( 654 PWs) bands (ev):
|
|
|
|
-11.4733 -11.3586 0.2707 0.7946 0.8135 1.0204 1.8497 1.8622
|
|
|
|
k = 0.1250 0.5052 0.0460 ( 662 PWs) bands (ev):
|
|
|
|
-7.9858 -7.7774 -5.0741 -4.9165 -0.4717 -0.3926 3.8596 5.0429
|
|
|
|
k = 0.1250 0.5052 0.1380 ( 662 PWs) bands (ev):
|
|
|
|
-7.9265 -7.8403 -5.0294 -4.9641 -0.4489 -0.4162 4.1995 4.6931
|
|
|
|
k = 0.1250-0.3608 0.0460 ( 661 PWs) bands (ev):
|
|
|
|
-10.0881 -9.8370 -2.0380 -1.9296 0.3028 0.3691 1.5445 3.2218
|
|
|
|
k = 0.1250-0.3608 0.1380 ( 657 PWs) bands (ev):
|
|
|
|
-10.0173 -9.9134 -2.0067 -1.9618 0.3217 0.3492 1.9824 2.6686
|
|
|
|
k = 0.1250-0.0722 0.0460 ( 639 PWs) bands (ev):
|
|
|
|
-12.2940 -12.0034 -1.1039 0.7933 2.5740 2.6206 3.2471 3.2810
|
|
|
|
k = 0.1250-0.0722 0.1380 ( 635 PWs) bands (ev):
|
|
|
|
-12.2127 -12.0925 -0.6166 0.1567 2.5876 2.6070 3.2571 3.2711
|
|
|
|
k = 0.3750 0.6495 0.0460 ( 647 PWs) bands (ev):
|
|
|
|
-6.3378 -6.2372 -5.4507 -5.4054 -2.8065 -2.7045 5.6077 6.2476
|
|
|
|
k = 0.3750 0.6495 0.1380 ( 662 PWs) bands (ev):
|
|
|
|
-6.3044 -6.2623 -5.4440 -5.4247 -2.7782 -2.7359 5.8576 6.1387
|
|
|
|
k = 0.3750-0.2165 0.0460 ( 658 PWs) bands (ev):
|
|
|
|
-9.3693 -9.1313 -3.7574 -3.6104 0.9144 0.9666 2.3531 3.8929
|
|
|
|
k = 0.3750-0.2165 0.1380 ( 656 PWs) bands (ev):
|
|
|
|
-9.3021 -9.2036 -3.7153 -3.6545 0.9296 0.9512 2.7628 3.3954
|
|
|
|
highest occupied level (ev): 6.2476
|
|
|
|
! total energy = -45.61865857 Ry
|
|
estimated scf accuracy < 9.5E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -10.75688873 Ry
|
|
hartree contribution = 13.30217674 Ry
|
|
xc contribution = -14.10365962 Ry
|
|
ewald contribution = -34.06028695 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000
|
|
atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 14.15
|
|
0.00017214 0.00000000 0.00000000 25.32 0.00 0.00
|
|
0.00000000 0.00017214 -0.00000000 0.00 25.32 -0.00
|
|
0.00000000 -0.00000000 -0.00005565 0.00 -0.00 -8.19
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
enthalpy old = -45.6186348452 Ry
|
|
enthalpy new = -45.6186585720 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0080370275 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 234.64841 a.u.^3 ( 34.77131 Ang^3 )
|
|
density = 2.29229 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.710220012
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
C 0.0000000000 -0.0000000000 -0.0000000000
|
|
C 0.3333333333 0.6666666667 -0.0000000000
|
|
C -0.0000000000 -0.0000000000 0.5000000000
|
|
C 0.6666666667 0.3333333333 0.5000000000
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.95797, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 90.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 91.1 secs
|
|
|
|
total energy = -45.61862018 Ry
|
|
estimated scf accuracy < 0.00002909 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-07, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 91.3 secs
|
|
|
|
total energy = -45.61869463 Ry
|
|
estimated scf accuracy < 0.00004280 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 91.5 secs
|
|
|
|
total energy = -45.61868834 Ry
|
|
estimated scf accuracy < 0.00001169 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.30E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 91.7 secs
|
|
|
|
total energy = -45.61869077 Ry
|
|
estimated scf accuracy < 0.00000037 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.32E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 92.0 secs
|
|
|
|
total energy = -45.61869087 Ry
|
|
estimated scf accuracy < 6.1E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-11, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 92.1 secs
|
|
|
|
total energy = -45.61869087 Ry
|
|
estimated scf accuracy < 6.4E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-11, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 92.4 secs
|
|
|
|
total energy = -45.61869087 Ry
|
|
estimated scf accuracy < 8.1E-10 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.05E-12, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 92.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0461 ( 646 PWs) bands (ev):
|
|
|
|
-11.5238 -11.2410 -0.1824 0.8126 0.8559 1.6760 1.8718 1.9025
|
|
|
|
k = 0.1250 0.2165 0.1384 ( 654 PWs) bands (ev):
|
|
|
|
-11.4445 -11.3275 0.2960 0.8248 0.8441 1.0553 1.8800 1.8927
|
|
|
|
k = 0.1250 0.5052 0.0461 ( 662 PWs) bands (ev):
|
|
|
|
-7.9578 -7.7451 -5.0456 -4.8845 -0.4423 -0.3613 3.8812 5.0801
|
|
|
|
k = 0.1250 0.5052 0.1384 ( 662 PWs) bands (ev):
|
|
|
|
-7.8973 -7.8093 -4.9999 -4.9332 -0.4190 -0.3854 4.2257 4.7260
|
|
|
|
k = 0.1250-0.3608 0.0461 ( 661 PWs) bands (ev):
|
|
|
|
-10.0605 -9.8043 -2.0089 -1.8980 0.3324 0.4002 1.5645 3.2638
|
|
|
|
k = 0.1250-0.3608 0.1384 ( 657 PWs) bands (ev):
|
|
|
|
-9.9884 -9.8823 -1.9769 -1.9310 0.3517 0.3799 2.0078 2.7030
|
|
|
|
k = 0.1250-0.0722 0.0461 ( 639 PWs) bands (ev):
|
|
|
|
-12.2668 -11.9704 -1.0846 0.8371 2.6038 2.6516 3.2771 3.3119
|
|
|
|
k = 0.1250-0.0722 0.1384 ( 635 PWs) bands (ev):
|
|
|
|
-12.1839 -12.0613 -0.5913 0.1917 2.6178 2.6376 3.2873 3.3017
|
|
|
|
k = 0.3750 0.6495 0.0461 ( 647 PWs) bands (ev):
|
|
|
|
-6.3090 -6.2062 -5.4207 -5.3744 -2.7773 -2.6730 5.6304 6.2788
|
|
|
|
k = 0.3750 0.6495 0.1384 ( 662 PWs) bands (ev):
|
|
|
|
-6.2747 -6.2317 -5.4140 -5.3943 -2.7485 -2.7052 5.8846 6.1699
|
|
|
|
k = 0.3750-0.2165 0.0461 ( 658 PWs) bands (ev):
|
|
|
|
-9.3417 -9.0987 -3.7288 -3.5785 0.9442 0.9977 2.3735 3.9337
|
|
|
|
k = 0.3750-0.2165 0.1384 ( 656 PWs) bands (ev):
|
|
|
|
-9.2731 -9.1725 -3.6858 -3.6236 0.9598 0.9819 2.7885 3.4294
|
|
|
|
highest occupied level (ev): 6.2788
|
|
|
|
! total energy = -45.61869087 Ry
|
|
estimated scf accuracy < 6.8E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -10.55442105 Ry
|
|
hartree contribution = 13.21903446 Ry
|
|
xc contribution = -14.10425264 Ry
|
|
ewald contribution = -34.17905164 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 14.48
|
|
0.00017232 -0.00000000 0.00000000 25.35 -0.00 0.00
|
|
-0.00000000 0.00017232 -0.00000000 -0.00 25.35 -0.00
|
|
0.00000000 -0.00000000 -0.00004931 0.00 -0.00 -7.25
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
enthalpy old = -45.6186585720 Ry
|
|
enthalpy new = -45.6186908690 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0120713646 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 233.72385 a.u.^3 ( 34.63430 Ang^3 )
|
|
density = 2.30136 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.699541221
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
C 0.0000000000 -0.0000000000 -0.0000000000
|
|
C 0.3333333333 0.6666666667 -0.0000000000
|
|
C -0.0000000000 -0.0000000000 0.5000000000
|
|
C 0.6666666667 0.3333333333 0.5000000000
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.93671, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 93.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 93.3 secs
|
|
|
|
total energy = -45.61857330 Ry
|
|
estimated scf accuracy < 0.00006519 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.07E-07, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 93.6 secs
|
|
|
|
total energy = -45.61874010 Ry
|
|
estimated scf accuracy < 0.00009547 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.07E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 93.8 secs
|
|
|
|
total energy = -45.61872610 Ry
|
|
estimated scf accuracy < 0.00002605 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.63E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 94.0 secs
|
|
|
|
total energy = -45.61873150 Ry
|
|
estimated scf accuracy < 0.00000081 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.07E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 94.2 secs
|
|
|
|
total energy = -45.61873171 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.49E-11, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 94.4 secs
|
|
|
|
total energy = -45.61873171 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.49E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 94.6 secs
|
|
|
|
total energy = -45.61873171 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.84E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 94.8 secs
|
|
|
|
total energy = -45.61873171 Ry
|
|
estimated scf accuracy < 4.3E-10 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.68E-12, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 95.0 secs
|
|
|
|
total energy = -45.61873171 Ry
|
|
estimated scf accuracy < 1.3E-10 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.86E-13, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 95.3 secs
|
|
|
|
total energy = -45.61873171 Ry
|
|
estimated scf accuracy < 3.2E-10 Ry
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.86E-13, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 95.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0463 ( 646 PWs) bands (ev):
|
|
|
|
-11.4827 -11.1912 -0.1532 0.8575 0.9025 1.7415 1.9171 1.9490
|
|
|
|
k = 0.1250 0.2165 0.1389 ( 654 PWs) bands (ev):
|
|
|
|
-11.4011 -11.2805 0.3341 0.8702 0.8902 1.1081 1.9255 1.9388
|
|
|
|
k = 0.1250 0.5052 0.0463 ( 662 PWs) bands (ev):
|
|
|
|
-7.9157 -7.6962 -5.0026 -4.8363 -0.3979 -0.3141 3.9136 5.1363
|
|
|
|
k = 0.1250 0.5052 0.1389 ( 662 PWs) bands (ev):
|
|
|
|
-7.8533 -7.7625 -4.9555 -4.8866 -0.3738 -0.3391 4.2653 4.7757
|
|
|
|
k = 0.1250-0.3608 0.0463 ( 661 PWs) bands (ev):
|
|
|
|
-10.0191 -9.7548 -1.9651 -1.8505 0.3769 0.4473 1.5945 3.3275
|
|
|
|
k = 0.1250-0.3608 0.1389 ( 657 PWs) bands (ev):
|
|
|
|
-9.9447 -9.8354 -1.9320 -1.8845 0.3970 0.4261 2.0462 2.7549
|
|
|
|
k = 0.1250-0.0722 0.0463 ( 639 PWs) bands (ev):
|
|
|
|
-12.2259 -11.9205 -1.0556 0.9033 2.6488 2.6984 3.3224 3.3585
|
|
|
|
k = 0.1250-0.0722 0.1389 ( 635 PWs) bands (ev):
|
|
|
|
-12.1406 -12.0143 -0.5532 0.2447 2.6633 2.6838 3.3329 3.3479
|
|
|
|
k = 0.3750 0.6495 0.0463 ( 647 PWs) bands (ev):
|
|
|
|
-6.2655 -6.1594 -5.3754 -5.3277 -2.7334 -2.6256 5.6645 6.3258
|
|
|
|
k = 0.3750 0.6495 0.1389 ( 662 PWs) bands (ev):
|
|
|
|
-6.2300 -6.1856 -5.3687 -5.3484 -2.7036 -2.6589 5.9253 6.2169
|
|
|
|
k = 0.3750-0.2165 0.0463 ( 658 PWs) bands (ev):
|
|
|
|
-9.3000 -9.0494 -3.6856 -3.5303 0.9890 1.0446 2.4042 3.9954
|
|
|
|
k = 0.3750-0.2165 0.1389 ( 656 PWs) bands (ev):
|
|
|
|
-9.2293 -9.1256 -3.6413 -3.5770 1.0052 1.0282 2.8272 3.4807
|
|
|
|
highest occupied level (ev): 6.3258
|
|
|
|
! total energy = -45.61873171 Ry
|
|
estimated scf accuracy < 1.8E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -10.25106524 Ry
|
|
hartree contribution = 13.09470699 Ry
|
|
xc contribution = -14.10517202 Ry
|
|
ewald contribution = -34.35720144 Ry
|
|
|
|
convergence has been achieved in 11 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = -0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 15.00
|
|
0.00017252 -0.00000000 0.00000000 25.38 -0.00 0.00
|
|
-0.00000000 0.00017252 0.00000000 -0.00 25.38 0.00
|
|
0.00000000 0.00000000 -0.00003914 0.00 0.00 -5.76
|
|
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
enthalpy old = -45.6186908690 Ry
|
|
enthalpy new = -45.6187317094 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0181428252 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 232.33701 a.u.^3 ( 34.42879 Ang^3 )
|
|
density = 2.31509 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.683523033
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
C 0.0000000000 -0.0000000000 -0.0000000000
|
|
C 0.3333333333 0.6666666667 -0.0000000000
|
|
C -0.0000000000 -0.0000000000 0.5000000000
|
|
C 0.6666666667 0.3333333333 0.5000000000
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.90450, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 96.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 96.3 secs
|
|
|
|
total energy = -45.61841987 Ry
|
|
estimated scf accuracy < 0.00014699 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-07, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 96.5 secs
|
|
|
|
total energy = -45.61879389 Ry
|
|
estimated scf accuracy < 0.00021393 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 96.7 secs
|
|
|
|
total energy = -45.61876250 Ry
|
|
estimated scf accuracy < 0.00005827 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.64E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 97.0 secs
|
|
|
|
total energy = -45.61877465 Ry
|
|
estimated scf accuracy < 0.00000203 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-08, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 97.2 secs
|
|
|
|
total energy = -45.61877515 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 97.4 secs
|
|
|
|
total energy = -45.61877514 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 97.6 secs
|
|
|
|
total energy = -45.61877514 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.90E-11, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 97.8 secs
|
|
|
|
total energy = -45.61877514 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.41E-12, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 98.1 secs
|
|
|
|
total energy = -45.61877514 Ry
|
|
estimated scf accuracy < 5.8E-10 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.60E-12, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 98.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0466 ( 646 PWs) bands (ev):
|
|
|
|
-11.4206 -11.1156 -0.1091 0.9256 0.9730 1.8413 1.9858 2.0195
|
|
|
|
k = 0.1250 0.2165 0.1397 ( 654 PWs) bands (ev):
|
|
|
|
-11.3354 -11.2092 0.3918 0.9390 0.9601 1.1882 1.9947 2.0087
|
|
|
|
k = 0.1250 0.5052 0.0466 ( 662 PWs) bands (ev):
|
|
|
|
-7.8520 -7.6220 -4.9376 -4.7631 -0.3308 -0.2424 3.9624 5.2216
|
|
|
|
k = 0.1250 0.5052 0.1397 ( 662 PWs) bands (ev):
|
|
|
|
-7.7867 -7.6915 -4.8882 -4.8160 -0.3054 -0.2688 4.3251 4.8512
|
|
|
|
k = 0.1250-0.3608 0.0466 ( 661 PWs) bands (ev):
|
|
|
|
-9.9564 -9.6798 -1.8989 -1.7783 0.4444 0.5186 1.6397 3.4243
|
|
|
|
k = 0.1250-0.3608 0.1397 ( 657 PWs) bands (ev):
|
|
|
|
-9.8787 -9.7642 -1.8641 -1.8141 0.4656 0.4963 2.1043 2.8339
|
|
|
|
k = 0.1250-0.0722 0.0466 ( 639 PWs) bands (ev):
|
|
|
|
-12.1641 -11.8447 -1.0119 1.0042 2.7169 2.7693 3.3909 3.4291
|
|
|
|
k = 0.1250-0.0722 0.1397 ( 635 PWs) bands (ev):
|
|
|
|
-12.0750 -11.9429 -0.4956 0.3253 2.7322 2.7539 3.4021 3.4179
|
|
|
|
k = 0.3750 0.6495 0.0466 ( 647 PWs) bands (ev):
|
|
|
|
-6.1998 -6.0885 -5.3067 -5.2569 -2.6669 -2.5536 5.7159 6.3969
|
|
|
|
k = 0.3750 0.6495 0.1397 ( 662 PWs) bands (ev):
|
|
|
|
-6.1623 -6.1156 -5.3002 -5.2789 -2.6357 -2.5887 5.9869 6.2882
|
|
|
|
k = 0.3750-0.2165 0.0466 ( 658 PWs) bands (ev):
|
|
|
|
-9.2370 -8.9746 -3.6204 -3.4573 1.0569 1.1157 2.4504 4.0892
|
|
|
|
k = 0.3750-0.2165 0.1397 ( 656 PWs) bands (ev):
|
|
|
|
-9.1631 -9.0545 -3.5738 -3.5063 1.0740 1.0984 2.8857 3.5587
|
|
|
|
highest occupied level (ev): 6.3969
|
|
|
|
! total energy = -45.61877514 Ry
|
|
estimated scf accuracy < 8.7E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -9.79673302 Ry
|
|
hartree contribution = 12.90898810 Ry
|
|
xc contribution = -14.10659761 Ry
|
|
ewald contribution = -34.62443261 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 15.80
|
|
0.00017273 -0.00000000 0.00000000 25.41 -0.00 0.00
|
|
-0.00000000 0.00017273 0.00000000 -0.00 25.41 0.00
|
|
0.00000000 0.00000000 -0.00002333 0.00 0.00 -3.43
|
|
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
enthalpy old = -45.6187317094 Ry
|
|
enthalpy new = -45.6187751431 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0268548111 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 230.29032 a.u.^3 ( 34.12550 Ang^3 )
|
|
density = 2.33567 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.659883535
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
C 0.0000000000 0.0000000000 -0.0000000000
|
|
C 0.3333333333 0.6666666667 -0.0000000000
|
|
C -0.0000000000 -0.0000000000 0.5000000000
|
|
C 0.6666666667 0.3333333333 0.5000000000
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.85780, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 98.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 99.1 secs
|
|
|
|
total energy = -45.61802900 Ry
|
|
estimated scf accuracy < 0.00031874 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.99E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 99.3 secs
|
|
|
|
total energy = -45.61883752 Ry
|
|
estimated scf accuracy < 0.00046012 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.99E-06, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 99.5 secs
|
|
|
|
total energy = -45.61877053 Ry
|
|
estimated scf accuracy < 0.00012504 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.81E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 99.7 secs
|
|
|
|
total energy = -45.61879669 Ry
|
|
estimated scf accuracy < 0.00000446 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.78E-08, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 100.0 secs
|
|
|
|
total energy = -45.61879760 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.97E-11, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 100.2 secs
|
|
|
|
total energy = -45.61879761 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.97E-11, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 100.4 secs
|
|
|
|
total energy = -45.61879760 Ry
|
|
estimated scf accuracy < 5.2E-09 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.25E-11, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 100.7 secs
|
|
|
|
total energy = -45.61879761 Ry
|
|
estimated scf accuracy < 1.2E-10 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.66E-13, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 100.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0470 ( 646 PWs) bands (ev):
|
|
|
|
-11.3280 -11.0021 -0.0436 1.0275 1.0788 1.9918 2.0886 2.1252
|
|
|
|
k = 0.1250 0.2165 0.1410 ( 654 PWs) bands (ev):
|
|
|
|
-11.2372 -11.1024 0.4781 1.0420 1.0650 1.3087 2.0982 2.1133
|
|
|
|
k = 0.1250 0.5052 0.0470 ( 662 PWs) bands (ev):
|
|
|
|
-7.7569 -7.5105 -4.8405 -4.6531 -0.2305 -0.1349 4.0349 5.3496
|
|
|
|
k = 0.1250 0.5052 0.1410 ( 662 PWs) bands (ev):
|
|
|
|
-7.6872 -7.5851 -4.7876 -4.7100 -0.2030 -0.1634 4.4146 4.9645
|
|
|
|
k = 0.1250-0.3608 0.0470 ( 661 PWs) bands (ev):
|
|
|
|
-9.8629 -9.5669 -1.7998 -1.6699 0.5454 0.6257 1.7068 3.5704
|
|
|
|
k = 0.1250-0.3608 0.1410 ( 657 PWs) bands (ev):
|
|
|
|
-9.7799 -9.6575 -1.7624 -1.7086 0.5683 0.6015 2.1912 2.9526
|
|
|
|
k = 0.1250-0.0722 0.0470 ( 639 PWs) bands (ev):
|
|
|
|
-12.0720 -11.7307 -0.9470 1.1564 2.8188 2.8757 3.4934 3.5351
|
|
|
|
k = 0.1250-0.0722 0.1410 ( 635 PWs) bands (ev):
|
|
|
|
-11.9771 -11.8360 -0.4093 0.4464 2.8355 2.8590 3.5056 3.5229
|
|
|
|
k = 0.3750 0.6495 0.0470 ( 647 PWs) bands (ev):
|
|
|
|
-6.1016 -5.9822 -5.2038 -5.1507 -2.5675 -2.4455 5.7921 6.5028
|
|
|
|
k = 0.3750 0.6495 0.1410 ( 662 PWs) bands (ev):
|
|
|
|
-6.0611 -6.0109 -5.1975 -5.1747 -2.5340 -2.4834 6.0789 6.3950
|
|
|
|
k = 0.3750-0.2165 0.0470 ( 658 PWs) bands (ev):
|
|
|
|
-9.1430 -8.8622 -3.5229 -3.3476 1.1585 1.2224 2.5190 4.2306
|
|
|
|
k = 0.3750-0.2165 0.1410 ( 656 PWs) bands (ev):
|
|
|
|
-9.0641 -8.9479 -3.4730 -3.4004 1.1771 1.2036 2.9733 3.6759
|
|
|
|
highest occupied level (ev): 6.5028
|
|
|
|
! total energy = -45.61879761 Ry
|
|
estimated scf accuracy < 3.1E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -9.12782968 Ry
|
|
hartree contribution = 12.63667566 Ry
|
|
xc contribution = -14.10881854 Ry
|
|
ewald contribution = -35.01882505 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 17.04
|
|
0.00017282 0.00000000 -0.00000000 25.42 0.00 -0.00
|
|
0.00000000 0.00017282 -0.00000000 0.00 25.42 -0.00
|
|
0.00000000 0.00000000 0.00000182 0.00 0.00 0.27
|
|
|
|
|
|
bfgs converged in 7 scf cycles and 6 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final enthalpy = -45.6187976060 Ry
|
|
|
|
File ./pwscf.bfgs deleted, as requested
|
|
Begin final coordinates
|
|
new unit-cell volume = 230.29032 a.u.^3 ( 34.12550 Ang^3 )
|
|
density = 2.33567 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.659883535
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
C 0.0000000000 0.0000000000 -0.0000000000
|
|
C 0.3333333333 0.6666666667 -0.0000000000
|
|
C -0.0000000000 -0.0000000000 0.5000000000
|
|
C 0.6666666667 0.3333333333 0.5000000000
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
Final scf calculation at the relaxed structure.
|
|
The G-vectors are recalculated for the final unit cell
|
|
Results may differ from those at the preceding step.
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 265 187 61 9377 5089 1069
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.6412 a.u.
|
|
unit-cell volume = 230.2903 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 1
|
|
number of electrons = 16.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 30.0000 Ry
|
|
charge density cutoff = 180.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= VDW-DF3-OPT1
|
|
( 1 4 45 0 3 0 0)
|
|
|
|
celldm(1)= 4.641170 celldm(2)= 0.000000 celldm(3)= 2.726400
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 2.659884 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.375956 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/test-suite/..//pseudo/C.pbe-rrkjus.UPF
|
|
MD5 check sum: c9ac5a99bc85b198593446162950cd17
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 627 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.00000 C ( 1.00)
|
|
|
|
24 Sym. Ops., with inversion, found (12 have fractional translation)
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 -0.0000000 )
|
|
2 C tau( 2) = ( -0.0000000 0.5773503 -0.0000000 )
|
|
3 C tau( 3) = ( -0.0000000 -0.0000000 1.3299418 )
|
|
4 C tau( 4) = ( 0.5000000 0.2886751 1.3299418 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.1250000 0.2165064 0.0469945), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1409836), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0469945), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1409836), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0469945), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1409836), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0469945), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1409836), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0469945), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1409836), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0469945), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1409836), wk = 0.1250000
|
|
|
|
Dense grid: 9377 G-vectors FFT dimensions: ( 20, 20, 54)
|
|
|
|
Smooth grid: 5089 G-vectors FFT dimensions: ( 18, 18, 48)
|
|
|
|
Estimated max dynamical RAM per process > 15.02 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 15.99979, renormalised to 16.00000
|
|
Starting wfcs are 16 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 101.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 6.1
|
|
|
|
total cpu time spent up to now is 101.9 secs
|
|
|
|
total energy = -45.55766008 Ry
|
|
estimated scf accuracy < 0.39336517 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 102.1 secs
|
|
|
|
total energy = -45.61793228 Ry
|
|
estimated scf accuracy < 0.00508303 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.18E-05, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 102.3 secs
|
|
|
|
total energy = -45.61869394 Ry
|
|
estimated scf accuracy < 0.00030287 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-06, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 102.5 secs
|
|
|
|
total energy = -45.61872738 Ry
|
|
estimated scf accuracy < 0.00000317 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-08, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 102.8 secs
|
|
|
|
total energy = -45.61872925 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.16E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 103.0 secs
|
|
|
|
total energy = -45.61872927 Ry
|
|
estimated scf accuracy < 5.3E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.30E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 103.2 secs
|
|
|
|
total energy = -45.61872927 Ry
|
|
estimated scf accuracy < 1.7E-10 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-12, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 103.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0470 ( 634 PWs) bands (ev):
|
|
|
|
-11.3281 -11.0022 -0.0435 1.0273 1.0787 1.9919 2.0885 2.1251
|
|
|
|
k = 0.1250 0.2165 0.1410 ( 634 PWs) bands (ev):
|
|
|
|
-11.2373 -11.1025 0.4782 1.0419 1.0649 1.3088 2.0981 2.1132
|
|
|
|
k = 0.1250 0.5052 0.0470 ( 644 PWs) bands (ev):
|
|
|
|
-7.7571 -7.5106 -4.8406 -4.6532 -0.2306 -0.1350 4.0350 5.3497
|
|
|
|
k = 0.1250 0.5052 0.1410 ( 648 PWs) bands (ev):
|
|
|
|
-7.6873 -7.5852 -4.7878 -4.7101 -0.2031 -0.1635 4.4147 4.9646
|
|
|
|
k = 0.1250-0.3608 0.0470 ( 642 PWs) bands (ev):
|
|
|
|
-9.8630 -9.5670 -1.7999 -1.6700 0.5453 0.6256 1.7070 3.5705
|
|
|
|
k = 0.1250-0.3608 0.1410 ( 644 PWs) bands (ev):
|
|
|
|
-9.7801 -9.6577 -1.7625 -1.7087 0.5682 0.6014 2.1913 2.9527
|
|
|
|
k = 0.1250-0.0722 0.0470 ( 626 PWs) bands (ev):
|
|
|
|
-12.0721 -11.7309 -0.9470 1.1565 2.8187 2.8756 3.4933 3.5350
|
|
|
|
k = 0.1250-0.0722 0.1410 ( 616 PWs) bands (ev):
|
|
|
|
-11.9772 -11.8362 -0.4092 0.4465 2.8354 2.8589 3.5055 3.5228
|
|
|
|
k = 0.3750 0.6495 0.0470 ( 637 PWs) bands (ev):
|
|
|
|
-6.1018 -5.9823 -5.2039 -5.1508 -2.5676 -2.4456 5.7923 6.5030
|
|
|
|
k = 0.3750 0.6495 0.1410 ( 646 PWs) bands (ev):
|
|
|
|
-6.0612 -6.0110 -5.1976 -5.1748 -2.5341 -2.4835 6.0790 6.3951
|
|
|
|
k = 0.3750-0.2165 0.0470 ( 644 PWs) bands (ev):
|
|
|
|
-9.1431 -8.8623 -3.5230 -3.3477 1.1583 1.2223 2.5192 4.2307
|
|
|
|
k = 0.3750-0.2165 0.1410 ( 638 PWs) bands (ev):
|
|
|
|
-9.0642 -8.9480 -3.4731 -3.4005 1.1770 1.2035 2.9734 3.6760
|
|
|
|
highest occupied level (ev): 6.5030
|
|
|
|
! total energy = -45.61872927 Ry
|
|
estimated scf accuracy < 1.4E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -9.12765948 Ry
|
|
hartree contribution = 12.63652377 Ry
|
|
xc contribution = -14.10876851 Ry
|
|
ewald contribution = -35.01882505 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 16.57
|
|
0.00017132 0.00000000 0.00000000 25.20 0.00 0.00
|
|
0.00000000 0.00017132 0.00000000 0.00 25.20 0.00
|
|
0.00000000 0.00000000 -0.00000462 0.00 0.00 -0.68
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
init_run : 84.93s CPU 84.96s WALL ( 2 calls)
|
|
electrons : 14.60s CPU 15.11s WALL ( 8 calls)
|
|
update_pot : 1.00s CPU 1.03s WALL ( 6 calls)
|
|
forces : 0.50s CPU 0.50s WALL ( 8 calls)
|
|
stress : 1.83s CPU 1.85s WALL ( 8 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.18s CPU 0.19s WALL ( 2 calls)
|
|
potinit : 84.52s CPU 84.55s WALL ( 2 calls)
|
|
hinit0 : 0.21s CPU 0.21s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 9.36s CPU 9.52s WALL ( 67 calls)
|
|
sum_band : 1.89s CPU 1.93s WALL ( 67 calls)
|
|
v_of_rho : 87.67s CPU 87.88s WALL ( 73 calls)
|
|
newd : 0.30s CPU 0.36s WALL ( 73 calls)
|
|
mix_rho : 0.07s CPU 0.07s WALL ( 67 calls)
|
|
vdW_kernel : 84.34s CPU 84.36s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.24s CPU 0.25s WALL ( 1824 calls)
|
|
cegterg : 8.73s CPU 8.86s WALL ( 804 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.33s CPU 0.34s WALL ( 2664 calls)
|
|
h_psi : 7.52s CPU 7.63s WALL ( 2784 calls)
|
|
s_psi : 0.32s CPU 0.32s WALL ( 2784 calls)
|
|
g_psi : 0.05s CPU 0.05s WALL ( 1956 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.32s CPU 0.33s WALL ( 2784 calls)
|
|
vloc_psi : 6.84s CPU 6.94s WALL ( 2784 calls)
|
|
add_vuspsi : 0.32s CPU 0.33s WALL ( 2784 calls)
|
|
|
|
General routines
|
|
calbec : 0.47s CPU 0.48s WALL ( 4068 calls)
|
|
fft : 1.19s CPU 1.22s WALL ( 5007 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 140 calls)
|
|
fftw : 7.28s CPU 7.40s WALL ( 43812 calls)
|
|
interpolate : 0.04s CPU 0.04s WALL ( 73 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 1m43.03s CPU 1m43.85s WALL
|
|
|
|
|
|
This run was terminated on: 13:53:40 25May2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|